#------------------------------------------------------------------------------
#$Date: 2017-04-12 16:58:46 +0300 (Wed, 12 Apr 2017) $
#$Revision: 1682 $
#$URL: svn://localhost/tcod/cif/10/00/00/10000011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_10000011
loop_
_publ_author_name
'Andrius Merkys'
_publ_section_title
;
 Tutorial material of "Tutorial on high-throughput computations: General
 methods and applications using AiiDA, June-July, 2016"
;
_journal_name_full               'Personal communication to TCOD'
_journal_year                    2017
_chemical_formula_sum            'Bi Ga O3'
_space_group_IT_number           221
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           'AiiDA version 0.8.0rc2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.851487321
_cell_length_b                   3.851487321
_cell_length_c                   3.851487321
_cod_data_source_file            deposit.cif
_cod_data_source_block           10000011
_cod_depositor_comments
'Adding pseudopotential files as they were given in computation tree.'
_cod_original_sg_symbol_H-M      Pm-3m
_tcod_computation_wallclock_time 281.74
_tcod_database_code              10000011
_tcod_software_executable_path   /project/s337/espresso-svn-nicolas/bin/pw.x
_tcod_software_package           'Quantum ESPRESSO'
_tcod_total_energy               -9486.67741379
_dft_1e_energy                   -5388.08116562
_dft_BZ_integration_grid_shift_X 0.0
_dft_BZ_integration_grid_shift_Y 0.0
_dft_BZ_integration_grid_shift_Z 0.0
_dft_BZ_integration_grid_X       6
_dft_BZ_integration_grid_Y       6
_dft_BZ_integration_grid_Z       6
_dft_BZ_integration_smearing_method Gaussian
_dft_cell_valence_electrons      52.0
_dft_correlation_energy          -1822.20613922
_dft_ewald_energy                -5481.32658867
_dft_fermi_energy                12.720638258
_dft_hartree_energy              3204.93651196
_dft_kinetic_energy_cutoff_charge_density 8163.41503518
_dft_kinetic_energy_cutoff_EEX   8163.41503518
_dft_kinetic_energy_cutoff_wavefunctions 816.341503518
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
x,-y,-z
-x,y,z
-y,-x,-z
y,x,z
-x,y,-z
x,-y,z
y,x,-z
-y,-x,z
z,x,y
-z,-x,-y
z,-y,x
-z,y,-x
z,-x,-y
-z,x,y
z,y,-x
-z,-y,x
-z,x,-y
z,-x,y
-z,-y,-x
z,y,x
-z,-x,y
z,x,-y
-z,y,x
z,-y,-x
y,z,x
-y,-z,-x
x,z,-y
-x,-z,y
-y,z,-x
y,-z,x
-x,z,y
x,-z,-y
-y,-z,x
y,z,-x
-x,-z,-y
x,z,y
y,-z,-x
-y,z,x
x,-z,y
-x,z,-y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Bi1 0.0 0.0 0.0 Bi
Ga1 0.5 0.5 0.5 Ga
O1 0.5 0.5 0.0 O
loop_
_audit_conform_dict_location
_audit_conform_dict_name
_audit_conform_dict_version
http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic
0.009
http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic
0.020
loop_
_tcod_computation_step
_tcod_computation_command
_tcod_computation_reference_uuid
_tcod_computation_environment
_tcod_computation_stdout
_tcod_computation_stderr
0 'cd 0; ./_aiidasubmit.sh' 80e5d869-d72b-46db-b211-fb536c1bf44f
;
;
;
;
;
;
1 'cd 1; ./_aiidasubmit.sh' 54cb1461-49f5-4620-aedc-168078a92cdc
;
;
;
;
;
;
2 'cd 2; ./_aiidasubmit.sh' c21b3526-949a-4f33-b3ae-ff4fa2250501
;
;
;
;
;
;
loop_
_tcod_content_encoding_id
_tcod_content_encoding_layer_id
_tcod_content_encoding_layer_type
quoted-printable 1 quoted-printable
base64 1 base64
loop_
_tcod_file_id
_tcod_file_name
_tcod_file_md5sum
_tcod_file_sha1sum
_tcod_file_URI
_tcod_file_role
_tcod_file_contents
_tcod_file_content_encoding
0 0/ . . ? ? . .
1 0/.aiida/ . . ? input . .
2 0/.aiida/calcinfo.json 8cd7e2552b691144f1445978348d4712
32456608e549bd6a71ea77978cb6c2518863756a ? input
'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF", "./pseudo/bi_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF", "./pseudo/ga_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "80e5d869-d72b-46db-b211-fb536c1bf44f"}'
.
3 0/.aiida/job_tmpl.json def8ec6c62810084f0cf0973a8473912
5efe79027a6dbfd04a780cfbe1b5c2a51b381c80 ? input
'{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-34268", "stdin_name": null}'
.
4 0/_aiidasubmit.sh 9132bec7ae0bbd215a839a6cdb1aac32
751ba7e4412b5d6dc1bc8db589f6fda0d54f02f9 ? script
;#!/bin/bash

#SBATCH --no-requeue
#SBATCH --job-name="aiida-34268"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:30:00
#SBATCH --account=ch3


'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in'  > 'aiida.out' 

;
.
5 0/aiida.in e9765c9779495108ad221294b8b9e21e
2190613e115cfe5663a192067a8c87e24fb6ef8c ? input
;&CONTROL
  calculation = 'vc-relax'
  max_seconds = 1710
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  restart_mode = 'from_scratch'
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho = 600
  ecutwfc = 60
  ibrav = 0
  nat = 5
  nspin = 1
  ntyp = 3
  occupations = 'smearing'
  smearing = 'gaussian'
  starting_magnetization =   0.0000000000d+00
/
&ELECTRONS
  conv_thr =   1.0000000000d-10
  diagonalization = 'david'
  electron_maxstep = 50
  mixing_beta =   7.0000000000d-01
  mixing_mode = 'plain'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi     208.9804 bi_pbesol_v1.uspp.F.UPF
Ga     69.723 ga_pbesol_v1.uspp.F.UPF
O      15.9994 o_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Bi           0.0000000000       0.0000000000       0.0000000000 
Ga           1.9465472150       1.9465472150       1.9465472150 
O            1.9465472150       1.9465472150       0.0000000000 
O            1.9465472150       0.0000000000       1.9465472150 
O            0.0000000000       1.9465472150       1.9465472150 
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      3.8930944300       0.0000000000       0.0000000000
      0.0000000000       3.8930944300       0.0000000000
      0.0000000000       0.0000000000       3.8930944300

;
.
6 0/out/ . . ? input . .
7 0/pseudo/ . . ? input . .
8 0/pseudo/bi_pbesol_v1.uspp.F.UPF 01a91c1ae91e747e8b24faa8aba71753
f82b0f81b68647707c14290610a4df62f5b18f49 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  2.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5D  5  2 10.00      0.00000000000      2.30000000000     -2.58646448600
6S  6  0  2.00      0.00000000000      2.50000000000     -1.63124606400
6P  6  1  2.00      0.00000000000      2.50000000000     -0.84397902100
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Bi                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   15.00000000000      Z valence
 -184.08673571000      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  899                  Number of points in mesh
    3    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       5D  2 10.00
                       6S  0  2.00
                       6P  1  2.00
</PP_HEADER>


<PP_MESH>
  <PP_R>
  0.00000000000E+00  6.89403751357E-10  1.39625984177E-09  2.12101007930E-09
  2.86410745645E-09  3.62601643326E-09  4.40721322765E-09  5.20818611305E-09
  6.02943572357E-09  6.87147536696E-09  7.73483134541E-09  8.62004328452E-09
  9.52766447055E-09  1.04582621963E-08  1.14124181156E-08  1.23907286071E-08
  1.33938051465E-08  1.44222746894E-08  1.54767800628E-08  1.65579803667E-08
  1.76665513867E-08  1.88031860157E-08  1.99685946873E-08  2.11635058198E-08
  2.23886662717E-08  2.36448418082E-08  2.49328175797E-08  2.62533986131E-08
  2.76074103145E-08  2.89956989853E-08  3.04191323512E-08  3.18786001043E-08
  3.33750144594E-08  3.49093107243E-08  3.64824478841E-08  3.80954092006E-08
  3.97492028273E-08  4.14448624390E-08  4.31834478781E-08  4.49660458172E-08
  4.67937704379E-08  4.86677641277E-08  5.05891981936E-08  5.25592735945E-08
  5.45792216915E-08  5.66503050182E-08  5.87738180688E-08  6.09510881082E-08
  6.31834760012E-08  6.54723770626E-08  6.78192219304E-08  7.02254774587E-08
  7.26926476359E-08  7.52222745234E-08  7.78159392204E-08  8.04752628518E-08
  8.32019075815E-08  8.59975776512E-08  8.88640204456E-08  9.18030275848E-08
  9.48164360440E-08  9.79061293015E-08  1.01074038516E-07  1.04322143734E-07
  1.07652475128E-07  1.11067114262E-07  1.14568195397E-07  1.18157906823E-07
  1.21838492227E-07  1.25612252093E-07  1.29481545146E-07  1.33448789818E-07
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  1.54843306179E-07  1.59452586889E-07  1.64178552095E-07  1.69024155680E-07
  1.73992426304E-07  1.79086469298E-07  1.84309468604E-07  1.89664688767E-07
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  2.18544265111E-07  2.24766143273E-07  2.31145529031E-07  2.37686409709E-07
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  2.72960003910E-07  2.80559423059E-07  2.88351222419E-07  2.96340272119E-07
  3.04531565575E-07  3.12930222613E-07  3.21541492665E-07  3.30370758057E-07
  3.39423537367E-07  3.48705488875E-07  3.58222414105E-07  3.67980261444E-07
  3.77985129864E-07  3.88243272735E-07  3.98761101728E-07  4.09545190830E-07
  4.20602280448E-07  4.31939281621E-07  4.43563280346E-07  4.55481542000E-07
  4.67701515883E-07  4.80230839879E-07  4.93077345221E-07  5.06249061395E-07
  5.19754221151E-07  5.33601265654E-07  5.47798849757E-07  5.62355847413E-07
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  9.69442604213E-07  9.94673564331E-07  1.02054324925E-06  1.04706782835E-06
  1.07426388038E-06  1.10214840373E-06  1.13073882716E-06  1.16005302060E-06
  1.19010930639E-06  1.22092647067E-06  1.25252377517E-06  1.28492096925E-06
  1.31813830221E-06  1.35219653595E-06  1.38711695798E-06  1.42292139470E-06
  1.45963222506E-06  1.49727239451E-06  1.53586542938E-06  1.57543545159E-06
  1.61600719368E-06  1.65760601430E-06  1.70025791409E-06  1.74398955186E-06
  1.78882826131E-06  1.83480206809E-06  1.88193970733E-06  1.93027064160E-06
  1.97982507928E-06  2.03063399354E-06  2.08272914157E-06  2.13614308456E-06
  2.19090920796E-06  2.24706174237E-06  2.30463578495E-06  2.36366732137E-06
  2.42419324824E-06  2.48625139624E-06  2.54988055374E-06  2.61512049104E-06
  2.68201198520E-06  2.75059684561E-06  2.82091794002E-06  2.89301922141E-06
  2.96694575543E-06  3.04274374857E-06  3.12046057704E-06  3.20014481640E-06
  3.28184627187E-06  3.36561600954E-06  3.45150638821E-06  3.53957109217E-06
  3.62986516472E-06  3.72244504261E-06  3.81736859126E-06  3.91469514098E-06
  4.01448552404E-06  4.11680211268E-06  4.22170885809E-06  4.32927133040E-06
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  6.00230245824E-06  6.15494087214E-06  6.31144334589E-06  6.47190769863E-06
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  8.11178850346E-06  8.31782881084E-06  8.52908505344E-06  8.74568927328E-06
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  4.45253420130E-05  4.56531958162E-05  4.68096013743E-05  4.79952814786E-05
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  7.34275450134E-05  7.52870615689E-05  7.71936520102E-05  7.91485080183E-05
  8.11528514419E-05  8.32079350608E-05  8.53150433692E-05  8.74754933784E-05
  8.96906354400E-05  9.19618540898E-05  9.42905689135E-05  9.66782354336E-05
  9.91263460194E-05  1.01636430820E-04  1.04210058719E-04  1.06848838320E-04
  1.09554418943E-04  1.12328491667E-04  1.15172790375E-04  1.18089092848E-04
  1.21079221870E-04  1.24145046369E-04  1.27288482584E-04  1.30511495265E-04
  1.33816098902E-04  1.37204358977E-04  1.40678393265E-04  1.44240373149E-04
  1.47892524984E-04  1.51637131482E-04  1.55476533145E-04  1.59413129725E-04
  1.63449381720E-04  1.67587811922E-04  1.71831006983E-04  1.76181619038E-04
  1.80642367362E-04  1.85216040068E-04  1.89905495849E-04  1.94713665768E-04
  1.99643555089E-04  2.04698245151E-04  2.09880895302E-04  2.15194744866E-04
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  <PP_BETA>
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  4.49021144494E-12  4.60207433489E-12  4.71680407392E-12  4.83436918925E-12
  4.95447621550E-12  5.07780179023E-12  5.20373426752E-12  5.33289300233E-12
  5.46519198767E-12  5.60020196341E-12  5.73892763425E-12  5.88043537879E-12
  6.02549891496E-12  6.17403952006E-12  6.32557015600E-12  6.48123138834E-12
  6.63973076083E-12  6.80236543723E-12  6.96869289241E-12  7.13819533690E-12
  7.31227354508E-12  7.48947872136E-12  7.67099368773E-12  7.85651458316E-12
  8.04563525319E-12  8.23933228370E-12  8.43664320460E-12  8.63829800175E-12
  8.84446797147E-12  9.05402679991E-12  9.26879116373E-12  9.48691833703E-12
  9.70994128113E-12  9.93717130471E-12  1.01682804978E-11  1.04042981371E-11
  1.06439301902E-11  1.08882579378E-11  1.11368914203E-11  1.13890769010E-11
  1.16461997511E-11  1.19065663116E-11  1.21712916436E-11  1.24401689605E-11
  1.27117604100E-11  1.29881786082E-11  1.32668168411E-11  1.35494131938E-11
  1.38349446764E-11  1.41225421885E-11  1.44136983222E-11  1.47057438878E-11
  1.50003869090E-11  1.52966946087E-11  1.55926535541E-11  1.58906880539E-11
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  1.94591107818E-11  1.96739947289E-11  1.98700835689E-11  2.00501191540E-11
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  1.93378784333E-11  1.88995497942E-11  1.83818904176E-11  1.77716271632E-11
  1.70625206822E-11  1.62467341558E-11  1.53092383746E-11  1.42463475639E-11
  1.30426235374E-11  1.16859930617E-11  1.01663148011E-11  8.46131123185E-12
  6.56538424644E-12  4.45479642570E-12  2.11378841695E-12 -4.75332756844E-13
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  4.05036734846E-01  5.37164771276E-01  6.66828836254E-01  7.90933772280E-01
  9.05963191004E-01  1.00798724289E+00  1.09268633395E+00  1.15539579447E+00
  1.19117806197E+00  1.19493104465E+00  1.16154419195E+00  1.08611776553E+00
  9.64266493096E-01  7.91973562996E-01  5.99972459021E-01  4.00830259077E-01
  2.13837515063E-01  6.68062049310E-02  1.37289316544E-03 -1.37753612811E-05
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.49208857057E+00
    1    2  2.00574928794E+00
    2    2  3.42773120256E+00
    3    3  6.33668366642E+00
    3    4  4.18369319054E+00
    4    4  4.52776395850E+00
    5    5  6.97706184030E+01
    5    6 -7.70908359817E+01
    6    6  8.51030338397E+01
  </PP_DIJ>
  <PP_QIJ>
    6     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.00000000000E+00
    2  1.00000000000E+00
    3  1.00000000000E+00
    4  1.00000000000E+00
    5  1.00000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -3.13865514818E-01    Q_int
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6P    1  2.00          Wavefunction
  0.00000000000E+00  1.10811179704E-19  4.54536526231E-19  1.04887022889E-18
  1.91255930079E-18  3.06546124475E-18  4.52860476912E-18  6.32425371227E-18
  8.47597434261E-18  1.10087062098E-17  1.39488367318E-17  1.73242797115E-17
  2.11645579880E-17  2.55008904359E-17  3.03662835399E-17  3.57956277810E-17
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  7.27679023473E-17  8.24326342954E-17  9.29675311251E-17  1.04426691289E-16
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  2.53564382808E-10  2.66575776670E-10  2.80254554360E-10  2.94634940349E-10
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</PP_RHOATOM>

;
.
9 0/pseudo/ga_pbesol_v1.uspp.F.UPF 0947714c5ec847562a98a0ba54ce78fd
82523db3e2cc55cc35ecad0cc4f9c3db3370df54 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.80000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
3P  3  1  6.00      0.00000000000      1.40000000000     -7.86402274800
3D  3  2 10.00      0.00000000000      1.80000000000     -2.01816814300
4S  4  0  2.00      0.00000000000      1.80000000000     -1.20262001700
4P  4  1  0.00      0.00000000000      1.40000000000     -0.66530081300
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Ga                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   19.00000000000      Z valence
 -414.86537836800      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  871                  Number of points in mesh
    4    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3P  1  6.00
                       3D  2 10.00
                       4S  0  2.00
                       4P  1  0.00
</PP_HEADER>


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 -1.12845383164E-06 -1.18800117093E-06 -1.25067789424E-06 -1.31664798590E-06
 -1.38608379580E-06 -1.45916693127E-06 -1.53608949397E-06 -1.61705187968E-06
 -1.70226599085E-06 -1.79195576740E-06 -1.88635343083E-06 -1.98570839570E-06
 -2.09027930387E-06 -2.20033958986E-06 -2.31617719232E-06 -2.43809436201E-06
 -2.56641089573E-06 -2.70146063586E-06 -2.84359834291E-06 -2.99319375782E-06
 -3.15063907047E-06 -3.31634476185E-06 -3.49074473503E-06 -3.67429336212E-06
 -3.86747146052E-06 -4.07078344913E-06 -4.28475961506E-06 -4.50996029522E-06
 -4.74697210754E-06 -4.99641688338E-06 -5.25894202549E-06 -5.53523761351E-06
 -5.82602372478E-06 -6.13205902544E-06 -6.45414499613E-06 -6.79312096094E-06
 -7.14987406927E-06 -7.52533598340E-06 -7.92048811055E-06 -8.33636117150E-06
 -8.77404443796E-06 -9.23467950317E-06 -9.71947250824E-06 -1.02296875526E-05
 -1.07666615279E-05 -1.13317954314E-05 -1.19265686300E-05 -1.25525350866E-05
 -1.32113344352E-05 -1.39046833266E-05 -1.46344030712E-05 -1.54023990123E-05
 -1.62106797043E-05 -1.70613628527E-05 -1.79566735690E-05 -1.88989557385E-05
 -1.98906780860E-05 -2.09344361686E-05 -2.20329658309E-05 -2.31891435445E-05
 -2.44060023794E-05 -2.56867289566E-05 -2.70346844844E-05 -2.84534023637E-05
 -2.99466064100E-05 -3.15182144509E-05 -3.31723534910E-05 -3.49133661604E-05
 -3.67458293979E-05 -3.86745517358E-05 -4.07046129281E-05 -4.28413464791E-05
 -4.50903751736E-05 -4.74576196148E-05 -4.99493128311E-05 -5.25720197118E-05
 -5.53326528908E-05 -5.82384917896E-05 -6.12972043121E-05 -6.45168637366E-05
 -6.79059729579E-05 -7.14734917530E-05 -7.52288489265E-05 -7.91819844584E-05
 -8.33433623721E-05 -8.77240078812E-05 -9.23355339085E-05 -9.71901737447E-05
 -1.02300818932E-04 -1.07681039758E-04 -1.13345149583E-04 -1.19308216822E-04
 -1.25586121926E-04 -1.32195598094E-04 -1.39154279924E-04 -1.46480748379E-04
 -1.54194581726E-04 -1.62316421647E-04 -1.70868018071E-04 -1.79872294308E-04
 -1.89353416968E-04 -1.99336856865E-04 -2.09849469617E-04 -2.20919561903E-04
 -2.32576981260E-04 -2.44853197523E-04 -2.57781393562E-04 -2.71396564193E-04
 -2.85735597757E-04 -3.00837433394E-04 -3.16743099124E-04 -3.33495906503E-04
 -3.51141519435E-04 -3.69728130676E-04 -3.89306566118E-04 -4.09930477566E-04
 -4.31656454075E-04 -4.54544231963E-04 -4.78656853407E-04 -5.04060850000E-04
 -5.30826464582E-04 -5.59027839204E-04 -5.88743260375E-04 -6.20055385177E-04
 -6.53051500375E-04 -6.87823784406E-04 -7.24469602951E-04 -7.63091809801E-04
 -8.03799028096E-04 -8.46706078404E-04 -8.91934239608E-04 -9.39611699761E-04
 -9.89873925181E-04 -1.04286412799E-03 -1.09873367848E-03 -1.15764263543E-03
 -1.21976024056E-03 -1.28526546441E-03 -1.35434760403E-03 -1.42720690201E-03
 -1.50405519368E-03 -1.58511661494E-03 -1.67062835577E-03 -1.76084144298E-03
 -1.85602158444E-03 -1.95645006364E-03 -2.06242470819E-03 -2.17426088854E-03
 -2.29229257209E-03 -2.41687356649E-03 -2.54837861594E-03 -2.68720478338E-03
 -2.83377282129E-03 -2.98852863398E-03 -3.15194482587E-03 -3.32452243409E-03
 -3.50679262842E-03 -3.69931865906E-03 -3.90269783308E-03 -4.11756368710E-03
 -4.34458825373E-03 -4.58448446273E-03 -4.83800878791E-03 -5.10596394157E-03
 -5.38920180927E-03 -5.68862659139E-03 -6.00519807889E-03 -6.33993522824E-03
 -6.69391979640E-03 -7.06830050762E-03 -7.46429710410E-03 -7.88320495289E-03
 -8.32639980679E-03 -8.79534287097E-03 -9.29158621820E-03 -9.81677847889E-03
 -1.03726709564E-02 -1.09611240568E-02 -1.15841140698E-02 -1.22437404945E-02
 -1.29422335901E-02 -1.36819625676E-02 -1.44654440987E-02 -1.52953513945E-02
 -1.61745237454E-02 -1.71059766060E-02 -1.80929122075E-02 -1.91387307113E-02
 -2.02470420246E-02 -2.14216780434E-02 -2.26667056434E-02 -2.39864401975E-02
 -2.53854597668E-02 -2.68686197783E-02 -2.84410685188E-02 -3.01082629828E-02
 -3.18759855598E-02 -3.37503609334E-02 -3.57378741341E-02 -3.78453879385E-02
 -4.00801623567E-02 -4.24498724127E-02 -4.49626284078E-02 -4.76269940789E-02
 -5.04520069824E-02 -5.34471966169E-02 -5.66226043175E-02 -5.99888005099E-02
 -6.35569034174E-02 -6.73385943901E-02 -7.13461342495E-02 -7.55923755418E-02
 -8.00907748608E-02 -8.48554003540E-02 -8.99009383337E-02 -9.52426935369E-02
 -1.00896587668E-01 -1.06879149941E-01 -1.13207503897E-01 -1.19899345667E-01
 -1.26972914291E-01 -1.34446953993E-01 -1.42340663716E-01 -1.50673637387E-01
 -1.59465787961E-01 -1.68737259030E-01 -1.78508316906E-01 -1.88799226600E-01
 -1.99630104052E-01 -2.11020748193E-01 -2.22990444802E-01 -2.35557745240E-01
 -2.48740212242E-01 -2.62554135338E-01 -2.77014208032E-01 -2.92133169517E-01
 -3.07921402665E-01 -3.24386491068E-01 -3.41532729028E-01 -3.59360583197E-01
 -3.77866106723E-01 -3.97040299442E-01 -4.16868419839E-01 -4.37329242400E-01
 -4.58394267775E-01 -4.80026881959E-01 -5.02181474410E-01 -5.24802514199E-01
 -5.47823598650E-01 -5.71166477030E-01 -5.94740069563E-01 -6.18439490224E-01
 -6.42145099950E-01 -6.65721606637E-01 -6.89017247239E-01 -7.11863077259E-01
 -7.34072413100E-01 -7.55440465820E-01 -7.75744217925E-01 -7.94742601789E-01
 -8.12177035730E-01 -8.27772393852E-01 -8.41238474156E-01 -8.52272051386E-01
 -8.60559587105E-01 -8.65780686587E-01 -8.67612375030E-01 -8.65734275599E-01
 -8.59834746465E-01 -8.49618034560E-01 -8.34812464679E-01 -8.15179668511E-01
 -7.90524799692E-01 -7.60707645912E-01 -7.25654465217E-01 -6.85370309719E-01
 -6.39951486535E-01 -5.89597705639E-01 -5.34623321774E-01 -4.75466935389E-01
 -4.12698458119E-01 -3.47022569669E-01 -2.79277335551E-01 -2.10426578747E-01
 -1.41544482034E-01 -7.37907961457E-02 -8.37504204513E-03  5.34918085827E-02
  1.10659392902E-01  1.62114484784E-01  2.07071897008E-01  2.45078494478E-01
  2.76127379283E-01  3.00777100869E-01  3.20267846859E-01  3.36622985706E-01
  3.52719976702E-01  3.72309665050E-01  3.99957512343E-01  4.40874843185E-01
  5.00603539407E-01  5.84515086219E-01  6.97086669682E-01  8.40926343510E-01
  1.01554111837E+00  1.21588331553E+00  1.43078220636E+00  1.64148472499E+00
  1.82071214117E+00  1.93291879868E+00  1.93685544134E+00  1.79215537863E+00
  1.47251209162E+00  9.89637058667E-01  4.30613346161E-01  4.63881593147E-02
 -3.75619344762E-03  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.00335110426E-01
    1    2  4.24321521352E+00
    2    2 -2.75702474273E+00
    3    3 -3.13801533469E+00
    3    4  5.28822462741E+00
    4    4  1.84913040926E+01
    5    5  1.24642569298E+02
    5    6 -1.34306527520E+02
    6    6  1.44494534350E+02
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.15000000000E+00
    2  1.15000000000E+00
    3  1.15000000000E+00
    4  1.15000000000E+00
    5  1.15000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -6.79245254596E-01    Q_int
  0.00000000000E+00  6.66384966736E-13  2.71129826191E-12  6.20544197821E-12
  1.12223520523E-11  1.78385027444E-11  2.61334148352E-11  3.61897676724E-11
  4.80935151987E-11  6.19340061035E-11  7.78041082397E-11  9.58003374579E-11
  1.16022991009E-10  1.38576285679E-10  1.63568500816E-10  1.91112126426E-10
  2.21324016512E-10  2.54325547838E-10  2.90242784307E-10  3.29206647160E-10
  3.71353091175E-10  4.16823287105E-10  4.65763810550E-10  5.18326837495E-10
  5.74670346753E-10  6.34958329541E-10  6.99361006449E-10  7.68055052051E-10
  8.41223827432E-10  9.19057620904E-10  1.00175389719E-09  1.08951755537E-09
  1.18256119595E-09  1.28110539721E-09  1.38537900141E-09  1.49561941094E-09
  1.61207289493E-09  1.73499490661E-09  1.86465041179E-09  2.00131422892E-09
  2.14527138107E-09  2.29681746015E-09  2.45625900410E-09  2.62391388709E-09
  2.80011172357E-09  2.98519428633E-09  3.17951593931E-09  3.38344408554E-09
  3.59735963068E-09  3.82165746290E-09  4.05674694948E-09  4.30305245076E-09
  4.56101385218E-09  4.83108711472E-09  5.11374484479E-09  5.40947688391E-09
  5.71879091899E-09  6.04221311400E-09  6.38028876362E-09  6.73358296976E-09
  7.10268134165E-09  7.48819072044E-09  7.89073992898E-09  8.31098054779E-09
  8.74958771818E-09  9.20726097320E-09  9.68472509774E-09  1.01827310185E-08
  1.07020567248E-08  1.12435082223E-08  1.18079205183E-08  1.23961586433E-08
  1.30091187069E-08  1.36477289903E-08  1.43129510782E-08  1.50057810284E-08
  1.57272505833E-08  1.64784284229E-08  1.72604214619E-08  1.80743761915E-08
  1.89214800680E-08  1.98029629499E-08  2.07200985842E-08  2.16742061458E-08
  2.26666518287E-08  2.36988504938E-08  2.47722673734E-08  2.58884198347E-08
  2.70488792054E-08  2.82552726616E-08  2.95092851822E-08  3.08126615706E-08
  3.21672085467E-08  3.35747969120E-08  3.50373637887E-08  3.65569149380E-08
  3.81355271577E-08  3.97753507631E-08  4.14786121551E-08  4.32476164755E-08
  4.50847503562E-08  4.69924847625E-08  4.89733779358E-08  5.10300784374E-08
  5.31653282992E-08  5.53819662822E-08  5.76829312487E-08  6.00712656514E-08
  6.25501191430E-08  6.51227523114E-08  6.77925405435E-08  7.05629780241E-08
  7.34376818716E-08  7.64203964190E-08  7.95149976412E-08  8.27254977368E-08
  8.60560498684E-08  8.95109530666E-08  9.30946573039E-08  9.68117687446E-08
  1.00667055176E-07  1.04665451628E-07  1.08812066186E-07  1.13112186006E-07
  1.17571283540E-07  1.22195022969E-07  1.26989266871E-07  1.31960083106E-07
  1.37113751948E-07  1.42456773465E-07  1.47995875143E-07  1.53738019788E-07
  1.59690413691E-07  1.65860515078E-07  1.72256042853E-07  1.78884985646E-07
  1.85755611165E-07  1.92876475880E-07  2.00256435040E-07  2.07904653030E-07
  2.15830614090E-07  2.24044133411E-07  2.32555368601E-07  2.41374831554E-07
  2.50513400732E-07  2.59982333868E-07  2.69793281100E-07  2.79958298576E-07
  2.90489862509E-07  3.01400883732E-07  3.12704722748E-07  3.24415205300E-07
  3.36546638482E-07  3.49113827399E-07  3.62132092410E-07  3.75617286960E-07
  3.89585816029E-07  4.04054655214E-07  4.19041370477E-07  4.34564138566E-07
  4.50641768141E-07  4.67293721633E-07  4.84540137853E-07  5.02401855379E-07
  5.20900436751E-07  5.40058193499E-07  5.59898212032E-07  5.80444380422E-07
  6.01721416106E-07  6.23754894544E-07  6.46571278866E-07  6.70197950534E-07
  6.94663241065E-07  7.19996464841E-07  7.46227953050E-07  7.73389088799E-07
  8.01512343423E-07  8.30631314055E-07  8.60780762483E-07  8.91996655338E-07
  9.24316205672E-07  9.57777915959E-07  9.92421622574E-07  1.02828854180E-06
  1.06542131743E-06  1.10386406995E-06  1.14366244749E-06  1.18486367848E-06
  1.22751662609E-06  1.27167184457E-06  1.31738163753E-06  1.36470011821E-06
  1.41368327177E-06  1.46438901979E-06  1.51687728693E-06  1.57121006989E-06
  1.62745150871E-06  1.68566796056E-06  1.74592807598E-06  1.80830287783E-06
  1.87286584279E-06  1.93969298583E-06  2.00886294740E-06  2.08045708372E-06
  2.15455956004E-06  2.23125744721E-06  2.31064082145E-06  2.39280286751E-06
  2.47783998547E-06  2.56585190102E-06  2.65694177961E-06  2.75121634441E-06
  2.84878599837E-06  2.94976495032E-06  3.05427134545E-06  3.16242740015E-06
  3.27435954151E-06  3.39019855144E-06  3.51007971579E-06  3.63414297843E-06
  3.76253310060E-06  3.89539982565E-06  4.03289804931E-06  4.17518799576E-06
  4.32243539958E-06  4.47481169396E-06  4.63249420506E-06  4.79566635312E-06
  4.96451786018E-06  5.13924496488E-06  5.32005064442E-06  5.50714484395E-06
  5.70074471375E-06  5.90107485419E-06  6.10836756904E-06  6.32286312714E-06
  6.54481003281E-06  6.77446530531E-06  7.01209476759E-06  7.25797334459E-06
  7.51238537150E-06  7.77562491218E-06  8.04799608819E-06  8.32981341858E-06
  8.62140217104E-06  8.92309872442E-06  9.23525094339E-06  9.55821856520E-06
  9.89237359920E-06  1.02381007394E-05  1.05957977907E-05  1.09658761082E-05
  1.13487610523E-05  1.17448924568E-05  1.21547251132E-05  1.25787292707E-05
  1.30173911516E-05  1.34712134837E-05  1.39407160497E-05  1.44264362541E-05
  1.49289297080E-05  1.54487708325E-05  1.59865534814E-05  1.65428915832E-05
  1.71184198033E-05  1.77137942272E-05  1.83296930646E-05  1.89668173755E-05
  1.96258918187E-05  2.03076654235E-05  2.10129123845E-05  2.17424328815E-05
  2.24970539230E-05  2.32776302165E-05  2.40850450637E-05  2.49202112832E-05
  2.57840721597E-05  2.66776024222E-05  2.76018092500E-05  2.85577333075E-05
  2.95464498103E-05  3.05690696197E-05  3.16267403703E-05  3.27206476274E-05
  3.38520160778E-05  3.50221107527E-05  3.62322382845E-05  3.74837481967E-05
  3.87780342290E-05  4.01165356961E-05  4.15007388831E-05  4.29321784755E-05
  4.44124390256E-05  4.59431564550E-05  4.75260195943E-05  4.91627717588E-05
  5.08552123614E-05  5.26051985626E-05  5.44146469573E-05  5.62855352981E-05
  5.82199042554E-05  6.02198592141E-05  6.22875721050E-05  6.44252832726E-05
  6.66353033763E-05  6.89200153254E-05  7.12818762470E-05  7.37234194839E-05
  7.62472566234E-05  7.88560795527E-05  8.15526625415E-05  8.43398643472E-05
  8.72206303416E-05  9.01979946560E-05  9.32750823412E-05  9.64551115386E-05
  9.97413956594E-05  1.03137345566E-04  1.06646471751E-04  1.10272386513E-04
  1.14018806109E-04  1.17889552901E-04  1.21888557461E-04  1.26019860650E-04
  1.30287615650E-04  1.34696089941E-04  1.39249667216E-04  1.43952849221E-04
  1.48810257501E-04  1.53826635054E-04  1.59006847859E-04  1.64355886279E-04
  1.69878866310E-04  1.75581030662E-04  1.81467749648E-04  1.87544521870E-04
  1.93816974657E-04  2.00290864253E-04  2.06972075703E-04  2.13866622427E-04
  2.20980645439E-04  2.28320412172E-04  2.35892314880E-04  2.43702868566E-04
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</PP_NONLOCAL>


<PP_PSWFC>
3P    1  6.00          Wavefunction
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4P    1  0.00          Wavefunction
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  2.30708424217E-07  2.38742495746E-07  2.47053510766E-07  2.55650915025E-07
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  3.03287131808E-07  3.13819705928E-07  3.24714255143E-07  3.35983064289E-07
  3.47638826076E-07  3.59694654015E-07  3.72164095706E-07  3.85061146507E-07
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</PP_RHOATOM>

;
.
10 0/pseudo/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734
807ee286bfb58ec096ad1ba277bccd1177d75c62 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg        Generation date:    3    2 2014                              
Automatically converted from original format                                    
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.25000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00      0.00000000000      1.25000000000     -1.74642727000
2P  2  1  4.00      0.00000000000      1.25000000000     -0.66011640200
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  O                    Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
    6.00000000000      Z valence
  -31.69976978410      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  737                  Number of points in mesh
    2    5             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  4.00
</PP_HEADER>


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<PP_NONLOCAL>
  <PP_BETA>
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   511
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  <PP_BETA>
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  4.68504228633E-07  4.94503864064E-07  5.21916885217E-07  5.50819951375E-07
  5.81291756639E-07  6.13417255794E-07  6.47284348462E-07  6.82986026120E-07
  7.20620437942E-07  7.60291236576E-07  8.02106118733E-07  8.46180324408E-07
  8.92633645371E-07  9.41593339021E-07  9.93192632816E-07  1.04757193159E-06
  1.10487935719E-06  1.16527037442E-06  1.22890897827E-06  1.29596816533E-06
  1.36662843002E-06  1.44108162895E-06  1.51952919387E-06  1.60218217384E-06
  1.68926398033E-06  1.78100889204E-06  1.87766402589E-06  1.97948854673E-06
  2.08675743994E-06  2.19975645357E-06  2.31878988778E-06  2.44417566013E-06
  2.57624971481E-06  2.71536441625E-06  2.86189119135E-06  3.01622114967E-06
  3.17876489215E-06  3.34995497185E-06  3.53024764412E-06  3.72011990445E-06
  3.92007670659E-06  4.13064825326E-06  4.35239106698E-06  4.58589271914E-06
  4.83176985438E-06  5.09067153912E-06  5.36328043151E-06  5.65031477796E-06
  5.95253064808E-06  6.27072146385E-06  6.60572328211E-06  6.95841529930E-06
  7.32972128726E-06  7.72061348005E-06  8.13211411249E-06  8.56529741195E-06
  9.02129445704E-06  9.50129233692E-06  1.00065426194E-05  1.05383559980E-05
  1.10981161948E-05  1.16872730744E-05  1.23073541860E-05  1.29599628214E-05
  1.36467864689E-05  1.43695959510E-05  1.51302554780E-05  1.59307211915E-05
  1.67730527813E-05  1.76594089612E-05  1.85920635559E-05  1.95734018612E-05
  2.06059317627E-05  2.16922874913E-05  2.28352356379E-05  2.40376829856E-05
  2.53026816863E-05  2.66334382849E-05  2.80333180507E-05  2.95058581712E-05
  3.10547678338E-05  3.26839470557E-05  3.43974802059E-05  3.61996705849E-05
  3.80950157904E-05  4.00882488287E-05  4.21843313719E-05  4.43884702918E-05
  4.67061290802E-05  4.91430337325E-05  5.17051960809E-05  5.43989180506E-05
  5.72308045867E-05  6.02077852289E-05  6.33371206250E-05  6.66264196441E-05
  7.00836592862E-05  7.37171924894E-05  7.75357735171E-05  8.15485687220E-05
  8.57651764407E-05  9.01956447864E-05  9.48505003421E-05  9.97407414606E-05
  1.04877891905E-04  1.10273996971E-04  1.15941657457E-04  1.21894043550E-04
  1.28144924566E-04  1.34708685587E-04  1.41600354460E-04  1.48835626283E-04
  1.56430881171E-04  1.64403220457E-04  1.72770479086E-04  1.81551256678E-04
  1.90764945068E-04  2.00431747888E-04  2.10572710141E-04  2.21209736525E-04
  2.32365628602E-04  2.44064087668E-04  2.56329772474E-04  2.69188272338E-04
  2.82666177384E-04  2.96791067986E-04  3.11591545439E-04  3.27097240845E-04
  3.43338834618E-04  3.60348066427E-04  3.78157741574E-04  3.96801732234E-04
  4.16314986905E-04  4.36733514809E-04  4.58094381417E-04  4.80435692363E-04
  5.03796565429E-04  5.28217100549E-04  5.53738349595E-04  5.80402244132E-04
  6.08251561078E-04  6.37329817222E-04  6.67681231928E-04  6.99350545862E-04
  7.32382989417E-04  7.66824082250E-04  8.02719491083E-04  8.40114862479E-04
  8.79055585240E-04  9.19586582684E-04  9.61752025342E-04  1.00559503841E-03
  1.05115735608E-03  1.09847894727E-03  1.14759758916E-03  1.19854837761E-03
  1.25136321849E-03  1.30607022119E-03  1.36269303584E-03  1.42125015589E-03
  1.48175406543E-03  1.54421041527E-03  1.60861693177E-03  1.67496245395E-03
  1.74322564816E-03  1.81337370317E-03  1.88536092298E-03  1.95912707072E-03
  2.03459566034E-03  2.11167203147E-03  2.19024122709E-03  2.27016572010E-03
  2.35128285912E-03  2.43340216014E-03  2.51630225626E-03  2.59972764994E-03
  2.68338512043E-03  2.76693982122E-03  2.85001105807E-03  2.93216765215E-03
  3.01292290862E-03  3.09172923356E-03  3.16797207961E-03  3.24096367767E-03
  3.30993596874E-03  3.37403309914E-03  3.43230326754E-03  3.48368987422E-03
  3.52702200730E-03  3.56100412519E-03  3.58420494071E-03  3.59504547000E-03
  3.59178607761E-03  3.57251263954E-03  3.53512158651E-03  3.47730386013E-03
  3.39652771896E-03  3.29002029382E-03  3.15474777667E-03  2.98739438555E-03
  2.78433965475E-03  2.54163448660E-03  2.25497529513E-03  1.91967683426E-03
  1.53064303261E-03  1.08233622825E-03  5.68744441118E-04 -1.66531132990E-05
 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03
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 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02
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 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00
 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00
 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00
 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00
 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00
 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00
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 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01
 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01
 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01
 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01
 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02  2.71005506704E-01
  6.17921228457E-01  9.99322021939E-01  1.38562259033E+00  1.73343488796E+00
  1.98619737612E+00  2.07883863553E+00  1.94950175677E+00  1.56297909371E+00
  9.52562376395E-01  2.92732707397E-01 -4.21616509743E-03  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    7                  Number of nonzero Dij
    1    1  6.13883250348E-01
    1    2 -9.47242287947E-01
    2    2 -1.57459905541E+00
    3    3  1.12731528688E+01
    3    4 -1.50662653930E+01
    4    4  1.95051006729E+01
    5    5  3.42783495584E+01
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  9.00000000000E-01
    2  9.00000000000E-01
    3  9.00000000000E-01
    4  9.00000000000E-01
    5  9.00000000000E-01
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -2.67386703729E-01    Q_int
  0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09
 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08
 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08
 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08
 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07
 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07
 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07
 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07
 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07
 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07
 -1.00087099172E-06 -1.07157442043E-06 -1.14596145556E-06 -1.22418040016E-06
 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06
 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06
 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06
 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06
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 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05
 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05
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 -1.50074888003E-05 -1.56641917523E-05 -1.63465444580E-05 -1.70554826734E-05
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 -1.00693235893E-04 -1.04525077111E-04 -1.08495805117E-04 -1.12610323332E-04
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 -1.35523691648E-04 -1.40613922692E-04 -1.45887400992E-04 -1.51350575373E-04
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 -1.81753752101E-04 -1.88503656983E-04 -1.95495138793E-04 -2.02736675150E-04
 -2.10237038292E-04 -2.18005305266E-04 -2.26050868455E-04 -2.34383446479E-04
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 -4.31200507571E-04 -4.46809261142E-04 -4.62969273775E-04 -4.79699760521E-04
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  2.90506483077E+00  2.98403730678E+00  3.06362204632E+00  3.14368038949E+00
  3.22406127617E+00  3.30460098725E+00  3.38512296995E+00  3.46543776271E+00
  3.54534303705E+00  3.62462377511E+00  3.70305260322E+00  3.78039030367E+00
  3.85638652803E+00  3.93078073679E+00  4.00330339099E+00  4.07367742195E+00
  4.14162000474E+00  4.20684465965E+00  4.26906370313E+00  4.32799106438E+00
  4.38334547646E+00  4.43485403909E+00  4.48225613459E+00  4.52530765593E+00
  4.56378547577E+00  4.59749204485E+00  4.62625995486E+00  4.64995623059E+00
  4.66848602596E+00  4.68179528173E+00  4.68987175423E+00  4.69274363672E+00
  4.69047475969E+00  4.68315506430E+00  4.67088468565E+00  4.65375097569E+00
  4.63180746694E+00  4.60511297386E+00  4.57374053665E+00  4.53777800951E+00
  4.49732760862E+00  4.45250537981E+00  4.40344059844E+00  4.35027509791E+00
  4.29316254084E+00  4.23226762980E+00  4.16776527284E+00  4.09983970112E+00
  4.02868355417E+00  3.95449693029E+00  3.87748641709E+00  3.79786409908E+00
  3.71584655574E+00  3.63165384547E+00  3.54550848535E+00  3.45763447807E+00
  3.36825669753E+00  3.27759856257E+00  3.18588260574E+00  3.09332905546E+00
  3.00015497522E+00  2.90657344127E+00  2.81279276795E+00  2.71901577937E+00
  2.62543913437E+00  2.53225270375E+00  2.43963900459E+00  2.34777269055E+00
  2.25682010127E+00  2.16693886961E+00  2.07827758800E+00  1.99097553265E+00
  1.90516244533E+00  1.82095837139E+00  1.73847355220E+00  1.65780837085E+00
  1.57905334797E+00  1.50228918664E+00  1.42758686219E+00  1.35500775607E+00
  1.28460382882E+00  1.21641783151E+00  1.15048355029E+00  1.08682608353E+00
  1.02546214605E+00  9.66400400258E-01  9.09641808530E-01  8.55180007030E-01
  8.03001695458E-01  7.53087042986E-01  7.05410105263E-01  6.59939252737E-01
  6.16637605442E-01  5.75463474449E-01  5.36370805316E-01  4.99309623570E-01
  4.64226477695E-01  4.31064879399E-01  3.99765736785E-01  3.70267779921E-01
  3.42507974643E-01  3.16421923918E-01  2.91944252925E-01  2.69008977173E-01
  2.47549850326E-01  2.27500691222E-01  2.08795687450E-01  1.91369675306E-01
  1.75158394300E-01  1.60098716516E-01  1.46128849813E-01  1.33188515700E-01
  1.21219101665E-01  1.10163789268E-01  9.99676584711E-02  9.05777698800E-02
  8.19432259161E-02  7.40152128348E-02  6.67470249461E-02  6.00940730641E-02
  5.40138787000E-02  4.84660559805E-02  4.34122828114E-02  3.88162630962E-02
  3.46436814049E-02  3.08621516391E-02  2.74411608734E-02  2.43520096053E-02
  2.15677493302E-02  1.90631183534E-02  1.68144764883E-02  1.47997392625E-02
  1.29983120466E-02  1.13910244923E-02  9.96006551869E-03  8.68891906600E-03
  7.56230074076E-03  6.56609547437E-03  5.68729626042E-03  4.91394404747E-03
  4.23506883740E-03  3.64063205615E-03  3.12147025503E-03  2.66924021713E-03
  2.27636554193E-03  1.93598479347E-03  1.64190129571E-03  1.38853466423E-03
  1.17087415830E-03  9.84433935425E-04  8.25210280660E-04  6.89640875040E-04
  5.74566153719E-04  4.77192791952E-04  3.95059341359E-04  3.26004024067E-04
  2.68134676370E-04  2.19800818565E-04  1.79567812899E-04  1.46193058201E-04
  1.18604157422E-04  9.58789836768E-05  7.72275611678E-05  6.19756699953E-05
  4.95500780756E-05  3.94652993424E-05  3.13117749254E-05  2.47453730439E-05
  1.94781037465E-05  1.52699462702E-05  1.19216894860E-05  9.26868951122E-06
  7.17545291725E-06  5.53095889598E-06  4.24463911089E-06  3.24293960922E-06
  2.46639497961E-06  1.86715078921E-06  1.40687612464E-06  1.05501370760E-06
  7.87320487806E-07  5.84656777746E-07  4.31986844492E-07  3.17558384141E-07
  2.32232456981E-07  1.68939245969E-07  1.22238415635E-07  8.79660202459E-08
  6.29523639829E-08  4.47979379967E-08  3.16964837233E-08  2.22960828225E-08
  1.55907460284E-08  1.08363119919E-08  7.48560176204E-09  5.13872880239E-09
  3.50526001793E-09  2.37557813388E-09  1.59937166224E-09  1.06955540204E-09
  7.10343178425E-10  4.68460531089E-10  3.06713927747E-10  1.99317314524E-10
  1.28519797439E-10  8.21896913460E-11  5.20963512425E-11  3.26973158072E-11
  2.02886109326E-11  1.24140482356E-11  7.45780003839E-12  4.36566258972E-12
  2.45599163840E-12  1.29268811061E-12  6.00903473935E-13  2.12167476009E-13
  3.00889518926E-14  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
</PP_RHOATOM>

;
.
11 0/aiida.out 6ad978372f6ee3b973d81a96f9a6704d
2a406c31328a4fac145447aec7f9f727915ee61f ? output
;
     Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:39:31 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     K-points division:     npool     =       8
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2593    1041    305                98985    25173    4067
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.3569  a.u.
     unit-cell volume          =     398.1818 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
     nstep                     =           50


     celldm(1)=   7.356882  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    98985 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    25173 G-vectors     FFT dimensions: (  40,  40,  40)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.50 Mb     (    3178,   31)
        NL pseudopotentials             3.64 Mb     (    3178,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.76 Mb     (   98985)
        G-vector shells                 0.76 Mb     (   98985)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         6.01 Mb     (    3178,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042537

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.424E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     total cpu time spent up to now is       12.7 secs

     per-process dynamical memory:    65.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.8

     negative rho (up, down):  4.006E-02 0.000E+00

     total cpu time spent up to now is       17.5 secs

     total energy              =    -692.80783855 Ry
     Harris-Foulkes estimate   =    -698.63398873 Ry
     estimated scf accuracy    <       6.69401160 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.119E-02 0.000E+00

     total cpu time spent up to now is       22.3 secs

     total energy              =    -696.14214668 Ry
     Harris-Foulkes estimate   =    -700.19884429 Ry
     estimated scf accuracy    <       7.73390807 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.058E-02 0.000E+00

     total cpu time spent up to now is       27.0 secs

     total energy              =    -697.27016286 Ry
     Harris-Foulkes estimate   =    -697.49996743 Ry
     estimated scf accuracy    <       0.64375199 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       31.6 secs

     total energy              =    -697.22359479 Ry
     Harris-Foulkes estimate   =    -697.32166934 Ry
     estimated scf accuracy    <       0.16856299 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-04,  avg # of iterations =  2.7

     negative rho (up, down):  4.035E-02 0.000E+00

     total cpu time spent up to now is       36.3 secs

     total energy              =    -697.25513014 Ry
     Harris-Foulkes estimate   =    -697.25641946 Ry
     estimated scf accuracy    <       0.00189198 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.64E-06,  avg # of iterations =  5.0

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       41.4 secs

     total energy              =    -697.25576536 Ry
     Harris-Foulkes estimate   =    -697.25604294 Ry
     estimated scf accuracy    <       0.00037480 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-07,  avg # of iterations =  2.9

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       46.2 secs

     total energy              =    -697.25587241 Ry
     Harris-Foulkes estimate   =    -697.25600285 Ry
     estimated scf accuracy    <       0.00022157 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       50.8 secs

     total energy              =    -697.25592357 Ry
     Harris-Foulkes estimate   =    -697.25592396 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  3.8

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       55.8 secs

     total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592398 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.94E-11,  avg # of iterations =  2.3

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       60.4 secs

     total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592397 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.91E-12,  avg # of iterations =  2.2

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       65.1 secs

     total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592397 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-13,  avg # of iterations =  2.4

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       69.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -80.1632 -80.1632 -80.1632 -11.1357 -11.1357 -11.0650 -11.0650 -11.0650
    -7.1742  -5.0672  -5.0672  -0.8213  -0.8213  -0.8213   0.1539   0.1539
     2.5624   6.0384   6.0384   6.0384  10.1991  10.1991  10.1991  10.2461
    10.2461  10.2461  15.1258  17.2672  17.2672  17.2672  20.4172

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3098 PWs)   bands (ev):

   -80.1631 -80.1631 -80.1631 -11.1320 -11.1234 -11.0696 -11.0696 -11.0647
    -7.0212  -5.1017  -5.0702  -0.8347  -0.8347  -0.8213  -0.1743   0.1539
     2.2712   6.2290   6.2290   6.6532   9.9836   9.9836  10.0339  10.1378
    10.3108  10.3108  15.6229  16.2423  16.9008  16.9008  20.8753

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3118 PWs)   bands (ev):

   -80.1632 -80.1632 -80.1632 -11.1247 -11.0988 -11.0788 -11.0788 -11.0640
    -6.6294  -5.2571  -5.0762  -0.8610  -0.8610  -0.8214  -0.7812   0.1540
     1.8706   6.7019   6.7019   7.5374   9.4201   9.4201   9.9344  10.1901
    10.4902  10.4902  13.9035  16.2661  16.2661  17.6542  21.9299

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3178 PWs)   bands (ev):

   -80.1638 -80.1635 -80.1635 -11.1211 -11.0867 -11.0834 -11.0834 -11.0637
    -6.3331  -5.4386  -5.0792  -1.0563  -0.8739  -0.8739  -0.8215   0.1540
     1.7080   7.0307   7.0307   7.7867   9.0441   9.0441   9.8385  10.5876
    10.5876  10.8231  12.6880  15.9800  15.9800  18.7473  22.5800

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0020   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3109 PWs)   bands (ev):

   -80.1632 -80.1632 -80.1631 -11.1248 -11.1152 -11.0762 -11.0693 -11.0692
    -6.8697  -5.1074  -5.0842  -0.8532  -0.8360  -0.8322  -0.2917  -0.0234
     2.0645   6.4093   6.4527   6.8524   9.4786  10.0352  10.1114  10.1362
    10.3290  10.4951  15.2659  16.4194  16.5385  16.6163  21.3926

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3118 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1169 -11.0922 -11.0891 -11.0784 -11.0685
    -6.4834  -5.2276  -5.0824  -0.8925  -0.8593  -0.8328  -0.8033  -0.0776
     1.7707   6.3569   6.8521   7.7181   9.0549   9.5532  10.1146  10.3059
    10.5488  10.5844  14.0883  15.8828  16.0043  18.0240  22.2631

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3112 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1631 -11.1132 -11.0963 -11.0830 -11.0798 -11.0681
    -6.1915  -5.3896  -5.0786  -1.0716  -0.9084  -0.8716  -0.8324  -0.0787
     1.6504   6.2827   7.1528   8.4618   8.5600   9.2117  10.2969  10.4221
    10.4613  10.6281  13.5629  15.5754  15.8018  19.0680  22.8370

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3145 PWs)   bands (ev):

   -80.1635 -80.1634 -80.1632 -11.1124 -11.1045 -11.0777 -11.0776 -11.0729
    -6.1168  -5.1895  -5.1314  -0.9704  -0.9530  -0.8575  -0.8539  -0.4322
     1.6064   5.9059   7.2096   7.8899   8.6086   9.8056   9.9321  10.3968
    10.5117  11.0965  14.5430  15.1343  15.7010  19.0885  22.7794

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3126 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1217 -11.1019 -11.0822 -11.0772 -11.0617
    -5.8401  -5.2862  -5.1244  -1.1489  -0.9844  -0.8669  -0.8540  -0.5158
     1.5334   5.7205   7.4371   8.1320   8.2591   9.6015  10.0526  10.2086
    10.8256  11.2020  14.7561  14.8698  15.5533  20.0226  22.7014

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3136 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1633 -11.1342 -11.0979 -11.0818 -11.0818 -11.0509
    -5.5670  -5.2316  -5.2316  -1.2463  -1.0265  -0.8646  -0.8646  -0.6858
     1.4744   5.5602   7.6112   8.0041   8.0041   9.8368   9.8368   9.9946
    11.2081  11.4959  14.3242  15.4652  15.4652  20.9799  22.4513

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9996   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3128 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1126 -11.1126 -11.0766 -11.0752 -11.0752
    -6.7200  -5.0978  -5.0978  -0.8598  -0.8470  -0.8470  -0.2861  -0.2861
     1.9211   6.0227   6.9953   6.9953   9.4331   9.4331  10.1509  10.5244
    10.5858  10.5858  14.4604  16.4285  16.4285  17.0517  22.3588

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3129 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1632 -11.1071 -11.0913 -11.0874 -11.0871 -11.0742
    -6.3404  -5.1965  -5.0785  -0.8991  -0.8759  -0.8483  -0.8150  -0.2755
     1.7268   5.6177   7.3928   7.7599   8.6723   9.6001  10.3462  10.4635
    10.6385  10.7301  13.8210  15.7189  16.3657  18.3112  22.7802

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3124 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1632 -11.1035 -11.0967 -11.0943 -11.0781 -11.0717
    -6.0537  -5.3399  -5.0689  -1.0835  -0.9143  -0.8900  -0.8450  -0.2704
     1.6526   5.4391   7.9473   7.9993   8.2764   9.8345  10.0475  10.2447
    10.6588  10.7806  14.1153  15.0356  16.2999  19.3051  23.2017

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3145 PWs)   bands (ev):

   -80.1634 -80.1633 -80.1633 -11.1105 -11.0939 -11.0882 -11.0871 -11.0706
    -5.9831  -5.1532  -5.1030  -0.9680  -0.9439  -0.8770  -0.8695  -0.5891
     1.6686   4.9862   7.5694   7.6092   8.6332   9.8311   9.9369  10.5862
    10.7899  11.1206  14.1340  15.9349  16.0663  19.2118  22.8129

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3124 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1203 -11.0940 -11.0903 -11.0869 -11.0601
    -5.7137  -5.2359  -5.0903  -1.1503  -0.9703  -0.8877  -0.8705  -0.6494
     1.6495   4.7547   7.5032   7.7115   8.6431   9.3440  10.3113  10.4385
    10.9390  11.2085  14.9924  15.2028  16.1717  20.0638  22.2828

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3124 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1324 -11.0933 -11.0933 -11.0857 -11.0504
    -5.4487  -5.1813  -5.1813  -1.2460  -1.0042  -0.8835  -0.8835  -0.7966
     1.6438   4.5484   7.4345   7.4345   8.8760   8.8854  10.4198  10.4198
    11.2138  11.4874  15.2981  15.7567  15.7567  20.8626  21.9087

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9996   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3109 PWs)   bands (ev):

   -80.1632 -80.1631 -80.1631 -11.1094 -11.1071 -11.1071 -11.0684 -11.0684
    -5.6555  -5.0797  -5.0797  -0.9610  -0.9610  -0.9364  -0.9035  -0.9035
     1.8225   4.1201   7.0553   7.0553   8.6372  10.0053  10.0053  11.1296
    11.1849  11.1849  14.7442  16.4650  16.4650  19.6785  22.0010

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3136 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1633 -11.1186 -11.1163 -11.1066 -11.0674 -11.0562
    -5.4113  -5.1320  -5.0424  -1.1704  -0.9536  -0.9503  -0.9247  -0.9049
     1.9209   3.8082   6.8365   6.9925   7.9479  10.0480  10.8527  11.0577
    11.1913  11.2726  15.6914  15.9878  16.7710  20.2353  21.2900

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3136 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1633 -11.1290 -11.1161 -11.1161 -11.0612 -11.0494
    -5.1809  -5.0784  -5.0784  -1.2453  -1.0725  -0.9626  -0.9228  -0.9228
     2.0829   3.4916   6.7048   6.7048   7.2067  10.5191  11.1697  11.1697
    11.2253  11.4702  16.4722  16.4722  16.5242  20.4553  20.8040

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9997   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3112 PWs)   bands (ev):

   -80.1631 -80.1631 -80.1631 -11.1273 -11.1273 -11.1273 -11.0489 -11.0489
    -5.0257  -5.0257  -5.0257  -1.2449  -1.2449  -0.9434  -0.9434  -0.9434
     2.3898   3.1237   6.4206   6.4206   6.4206  11.2311  11.2311  11.4617
    11.4617  11.4617  16.9554  16.9554  16.9554  20.1718  20.1718

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9998
     0.9998   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.1351 ev

!    total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592397 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -402.59842059 Ry
     hartree contribution      =     237.71507616 Ry
     xc contribution           =    -133.80809860 Ry
     ewald contribution        =    -398.56447550 Ry
     smearing contrib. (-TS)   =      -0.00000545 Ry

     convergence has been achieved in  12 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.054E-02 0.000E+00
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000   -0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  3   force =    -0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.054E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=  -57.27
  -0.00038934   0.00000000   0.00000000        -57.27      0.00      0.00
   0.00000000  -0.00038934   0.00000000          0.00    -57.27      0.00
   0.00000000   0.00000000  -0.00038934          0.00      0.00    -57.27

     kinetic stress (kbar)  18995.72      0.00      0.00
                                0.00  18995.72      0.00
                                0.00      0.00  18995.72

     local   stress (kbar)  -3240.69     -0.00     -0.00
                               -0.00  -3240.69     -0.00
                               -0.00     -0.00  -3240.69

     nonloc. stress (kbar)  15052.68      0.00      0.00
                                0.00  15052.68      0.00
                                0.00      0.00  15052.68

     hartree stress (kbar)  29273.97      0.00      0.00
                                0.00  29273.97      0.00
                                0.00      0.00  29273.97

     exc-cor stress (kbar)   9614.91     -0.00     -0.00
                               -0.00   9614.91      0.00
                               -0.00      0.00   9614.91

     corecor stress (kbar) -20671.71      0.00     -0.00
                                0.00 -20671.71     -0.00
                               -0.00     -0.00 -20671.71

     ewald   stress (kbar) -49082.14      0.00      0.00
                                0.00 -49082.14      0.00
                                0.00      0.00 -49082.14

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =    -697.2559239706 Ry

     new trust radius        =       0.0388450232 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    386.66763 a.u.^3 (    57.29823 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.855201375   0.000000000   0.000000000
   0.000000000   3.855201375   0.000000000
   0.000000000   0.000000000   3.855201375

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000  -0.000000000   0.000000000
Ga       1.927600687   1.927600687   1.927600687
O        1.927600687   1.927600687   0.000000000
O        1.927600687  -0.000000000   1.927600687
O        0.000000000   1.927600687   1.927600687



     Writing output data file aiida.save
     Check: negative starting charge=   -0.042537
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     Check: negative starting charge=   -0.042448

     negative rho (up, down):  3.918E-02 0.000E+00
     extrapolated charge   50.51110, renormalised to   52.00000

     total cpu time spent up to now is      117.8 secs

     per-process dynamical memory:    62.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.6

     negative rho (up, down):  4.004E-02 0.000E+00

     total cpu time spent up to now is      123.4 secs

     total energy              =    -696.81295038 Ry
     Harris-Foulkes estimate   =    -707.71936484 Ry
     estimated scf accuracy    <       0.30599416 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.88E-04,  avg # of iterations =  3.5

     negative rho (up, down):  4.068E-02 0.000E+00

     total cpu time spent up to now is      128.3 secs

     total energy              =    -697.15905813 Ry
     Harris-Foulkes estimate   =    -697.57651917 Ry
     estimated scf accuracy    <       1.07963903 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.88E-04,  avg # of iterations =  2.8

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      133.0 secs

     total energy              =    -697.27154885 Ry
     Harris-Foulkes estimate   =    -697.29001086 Ry
     estimated scf accuracy    <       0.08179016 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-04,  avg # of iterations =  1.6

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is      137.5 secs

     total energy              =    -697.26623338 Ry
     Harris-Foulkes estimate   =    -697.27423524 Ry
     estimated scf accuracy    <       0.04415341 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.49E-05,  avg # of iterations =  1.0

     negative rho (up, down):  4.058E-02 0.000E+00

     total cpu time spent up to now is      142.0 secs

     total energy              =    -697.25993443 Ry
     Harris-Foulkes estimate   =    -697.26698623 Ry
     estimated scf accuracy    <       0.02351434 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-05,  avg # of iterations =  2.1

     negative rho (up, down):  4.059E-02 0.000E+00

     total cpu time spent up to now is      146.5 secs

     total energy              =    -697.25716805 Ry
     Harris-Foulkes estimate   =    -697.26103794 Ry
     estimated scf accuracy    <       0.00707434 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-05,  avg # of iterations =  2.5

     negative rho (up, down):  4.057E-02 0.000E+00

     total cpu time spent up to now is      151.2 secs

     total energy              =    -697.25850523 Ry
     Harris-Foulkes estimate   =    -697.25843663 Ry
     estimated scf accuracy    <       0.00007020 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  3.4

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is      156.0 secs

     total energy              =    -697.25845534 Ry
     Harris-Foulkes estimate   =    -697.25853669 Ry
     estimated scf accuracy    <       0.00030475 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      160.6 secs

     total energy              =    -697.25839033 Ry
     Harris-Foulkes estimate   =    -697.25846547 Ry
     estimated scf accuracy    <       0.00011305 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  2.8

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      165.3 secs

     total energy              =    -697.25842214 Ry
     Harris-Foulkes estimate   =    -697.25842422 Ry
     estimated scf accuracy    <       0.00000340 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.54E-09,  avg # of iterations =  2.2

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      170.0 secs

     total energy              =    -697.25842301 Ry
     Harris-Foulkes estimate   =    -697.25842302 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-11,  avg # of iterations =  4.5

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      175.0 secs

     total energy              =    -697.25842303 Ry
     Harris-Foulkes estimate   =    -697.25842303 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-12,  avg # of iterations =  2.0

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      179.5 secs

     total energy              =    -697.25842303 Ry
     Harris-Foulkes estimate   =    -697.25842303 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.53E-13,  avg # of iterations =  2.8

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      184.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5708 -10.5763 -10.5763 -10.4964 -10.4964 -10.4964
    -6.9043  -4.6641  -4.6641  -0.2468  -0.2468  -0.2468   0.7892   0.7892
     3.1590   6.3652   6.3652   6.3652  10.6635  10.6635  10.6635  10.6787
    10.6787  10.6787  15.9760  18.0149  18.0149  18.0149  21.0125

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1683 (  3098 PWs)   bands (ev):

   -79.5706 -79.5706 -79.5706 -10.5719 -10.5624 -10.5016 -10.5016 -10.4960
    -6.7439  -4.7030  -4.6682  -0.2623  -0.2623  -0.2469   0.4256   0.7892
     2.8301   6.5636   6.5636   7.0589  10.4278  10.4278  10.5123  10.5677
    10.7602  10.7602  16.4010  16.9969  17.6265  17.6265  21.4841

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3366 (  3118 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5631 -10.5347 -10.5123 -10.5123 -10.4951
    -6.3310  -4.8760  -4.6765  -0.2927  -0.2927  -0.2470  -0.2323   0.7891
     2.3981   7.0555   7.0555   8.0373   9.8453   9.8453  10.3595  10.6961
    10.9488  10.9488  14.5346  16.9595  16.9595  18.5056  22.5715

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5049 (  3178 PWs)   bands (ev):

   -79.5714 -79.5710 -79.5710 -10.5587 -10.5210 -10.5176 -10.5176 -10.4948
    -6.0151  -5.0771  -4.6806  -0.5237  -0.3076  -0.3076  -0.2471   0.7890
     2.2240   7.3980   7.3980   8.3121   9.4561   9.4561  10.2614  11.0506
    11.0506  11.3736  13.2683  16.6603  16.6603  19.6214  23.2444

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0009   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1683 0.1683 (  3109 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5636 -10.5529 -10.5094 -10.5013 -10.5012
    -6.5846  -4.7102  -4.6842  -0.2842  -0.2639  -0.2593   0.3000   0.5912
     2.5999   6.7511   6.8683   7.2276   9.9107  10.4920  10.5660  10.5700
    10.8033  10.9530  15.9641  17.1086  17.2448  17.4414  22.0134

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1683 0.3366 (  3118 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5543 -10.5272 -10.5245 -10.5118 -10.5004
    -6.1765  -4.8444  -4.6834  -0.3317  -0.2907  -0.2601  -0.2516   0.5326
     2.2876   6.7749   7.2116   8.1483   9.4773   9.9833  10.5874  10.7581
    11.0107  11.0915  14.7203  16.5578  16.6832  18.8774  22.9075

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1683-0.5049 (  3112 PWs)   bands (ev):

   -79.5709 -79.5707 -79.5706 -10.5497 -10.5332 -10.5171 -10.5129 -10.5000
    -5.8644  -5.0244  -4.6798  -0.5385  -0.3490  -0.3047  -0.2596   0.5323
     2.1606   6.7007   7.5246   8.9349   8.9598   9.6292  10.7730  10.8797
    10.9104  11.1737  14.1638  16.2370  16.4764  19.9439  23.5114

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3366 0.3366 (  3145 PWs)   bands (ev):

   -79.5710 -79.5709 -79.5708 -10.5524 -10.5404 -10.5110 -10.5109 -10.5045
    -5.7869  -4.8047  -4.7370  -0.4256  -0.4036  -0.2885  -0.2841   0.1406
     2.1110   6.3519   7.5830   8.2915   9.0211  10.2478  10.3684  10.9321
    11.0123  11.5805  15.1805  15.7766  16.3675  19.9505  23.4656

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3366-0.5049 (  3126 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5707 -10.5638 -10.5371 -10.5162 -10.5105 -10.4917
    -5.4887  -4.9127  -4.7307  -0.6155  -0.4412  -0.2991  -0.2842   0.0499
     2.0333   6.1681   7.8197   8.5267   8.6736  10.0317  10.4977  10.7482
    11.3563  11.6810  15.3831  15.5115  16.2193  20.9056  23.4339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5049-0.5049 (  3136 PWs)   bands (ev):

   -79.5709 -79.5709 -79.5708 -10.5788 -10.5325 -10.5157 -10.5157 -10.4793
    -5.1901  -4.8533  -4.8533  -0.7162  -0.4925  -0.2964  -0.2964  -0.1381
     1.9698   6.0222   8.0004   8.3980   8.3980  10.2744  10.2744  10.5313
    11.7589  11.9882  14.9345  16.1278  16.1278  21.9002  23.1841

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.1683 0.1683 (  3128 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5708 -10.5499 -10.5499 -10.5101 -10.5081 -10.5081
    -6.4270  -4.6999  -4.6999  -0.2923  -0.2765  -0.2765   0.3068   0.3068
     2.4393   6.4267   7.3738   7.3738   9.8615   9.8615  10.6438  10.9687
    11.0567  11.0567  15.1164  17.1226  17.1226  17.8880  23.0042

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.1683 0.3366 (  3129 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5708 -10.5433 -10.5271 -10.5223 -10.5214 -10.5069
    -6.0253  -4.8105  -4.6792  -0.3404  -0.3101  -0.2807  -0.2589   0.3196
     2.2363   6.0081   7.7795   8.1795   9.0854  10.0459  10.8428  10.9698
    11.0895  11.2028  14.4371  16.3848  17.0621  19.1625  23.4300

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.1683-0.5049 (  3124 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5707 -10.5388 -10.5339 -10.5307 -10.5114 -10.5036
    -5.7180  -4.9702  -4.6688  -0.5501  -0.3564  -0.3264  -0.2742   0.3256
     2.1614   5.8201   8.3275   8.4173   8.7173  10.2802  10.5377  10.7743
    11.1123  11.2529  14.7340  15.6786  16.9944  20.1756  24.0443

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.3366 0.3366 (  3145 PWs)   bands (ev):

   -79.5710 -79.5709 -79.5708 -10.5504 -10.5287 -10.5236 -10.5218 -10.5018
    -5.6454  -4.7639  -4.7059  -0.4228  -0.3924  -0.3114  -0.3024  -0.0219
     2.1732   5.3709   7.9537   7.9990   9.0688  10.3451  10.4050  11.0573
    11.2720  11.6083  14.7530  16.6114  16.7515  20.0614  23.5518

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.3366-0.5049 (  3124 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5707 -10.5621 -10.5304 -10.5245 -10.5215 -10.4899
    -5.3551  -4.8564  -4.6925  -0.6169  -0.4237  -0.3236  -0.3036  -0.0874
     2.1543   5.1344   7.8764   8.1047   9.0931   9.8417  10.7672  10.9211
    11.4553  11.6868  15.6371  15.8577  16.8613  20.9240  23.0447

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683-0.5049-0.5049 (  3124 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5766 -10.5295 -10.5295 -10.5187 -10.4787
    -5.0660  -4.7964  -4.7964  -0.7158  -0.4647  -0.3185  -0.3185  -0.2496
     2.1460   4.9341   7.8101   7.8101   9.3427   9.3680  10.8749  10.8749
    11.7649  11.9784  15.9549  16.4312  16.4312  21.7329  22.6526

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3366 0.3366 0.3366 (  3109 PWs)   bands (ev):

   -79.5707 -79.5706 -79.5706 -10.5491 -10.5460 -10.5460 -10.4991 -10.4991
    -5.2968  -4.6809  -4.6809  -0.4145  -0.4145  -0.3829  -0.3425  -0.3425
     2.3332   4.4749   7.4170   7.4170   9.1023  10.4974  10.4974  11.6010
    11.6810  11.6810  15.3885  17.1646  17.1646  20.4993  22.7605

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3366 0.3366-0.5049 (  3136 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5708 -10.5600 -10.5570 -10.5456 -10.4980 -10.4853
    -5.0335  -4.7400  -4.6388  -0.6372  -0.4060  -0.3989  -0.3673  -0.3439
     2.4408   4.1493   7.1894   7.3563   8.3832  10.5468  11.3916  11.5355
    11.6816  11.7514  16.3665  16.6720  17.4844  21.0397  22.0411

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3366-0.5049-0.5049 (  3136 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5708 -10.5723 -10.5568 -10.5568 -10.4909 -10.4775
    -4.7841  -4.6797  -4.6797  -0.7150  -0.5335  -0.4132  -0.3650  -0.3650
     2.6142   3.8243   7.0572   7.0572   7.6043  11.0472  11.6475  11.6475
    11.7771  11.9589  17.1740  17.1740  17.2302  21.2222  21.5418

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5049-0.5049-0.5049 (  3112 PWs)   bands (ev):

   -79.5706 -79.5706 -79.5706 -10.5701 -10.5701 -10.5701 -10.4769 -10.4769
    -4.6200  -4.6200  -4.6200  -0.7146  -0.7146  -0.3894  -0.3894  -0.3894
     2.9544   3.4411   6.7637   6.7637   6.7637  11.7832  11.7832  11.9491
    11.9491  11.9491  17.6758  17.6758  17.6758  20.8971  20.8971

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.6673 ev

!    total energy              =    -697.25842303 Ry
     Harris-Foulkes estimate   =    -697.25842303 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.60974444 Ry
     hartree contribution      =     235.75190228 Ry
     xc contribution           =    -133.91858355 Ry
     ewald contribution        =    -402.48199477 Ry
     smearing contrib. (-TS)   =      -0.00000255 Ry

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.051E-02 0.000E+00
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.051E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.21
  -0.00003544   0.00000000   0.00000000         -5.21      0.00      0.00
   0.00000000  -0.00003544   0.00000000          0.00     -5.21      0.00
   0.00000000   0.00000000  -0.00003544          0.00      0.00     -5.21

     kinetic stress (kbar)  19621.06      0.00      0.00
                                0.00  19621.06      0.00
                                0.00      0.00  19621.06

     local   stress (kbar)  -2590.69     -0.00     -0.00
                               -0.00  -2590.69     -0.00
                               -0.00     -0.00  -2590.69

     nonloc. stress (kbar)  15507.27      0.00      0.00
                                0.00  15507.27      0.00
                                0.00      0.00  15507.27

     hartree stress (kbar)  29896.73      0.00      0.00
                                0.00  29896.73     -0.00
                                0.00     -0.00  29896.73

     exc-cor stress (kbar)   9889.04      0.00      0.00
                                0.00   9889.04      0.00
                                0.00      0.00   9889.04

     corecor stress (kbar) -21288.11     -0.00      0.00
                               -0.00 -21288.11      0.00
                                0.00      0.00 -21288.11

     ewald   stress (kbar) -51040.51     -0.00      0.00
                               -0.00 -51040.51      0.00
                                0.00      0.00 -51040.51

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     number of scf cycles    =   2
     number of bfgs steps    =   1

     enthalpy old            =    -697.2559239706 Ry
     enthalpy new            =    -697.2584230273 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0037887855 bohr
     new conv_thr            =            1.0E-12 Ry

     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743660   1.925743660   1.925743660
O        1.925743660   1.925743660   0.000000000
O        1.925743660   0.000000000   1.925743660
O        0.000000000   1.925743660   1.925743660



     Writing output data file aiida.save
     Check: negative starting charge=   -0.042448
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     Check: negative starting charge=   -0.042437

     negative rho (up, down):  4.037E-02 0.000E+00
     extrapolated charge   51.85521, renormalised to   52.00000

     total cpu time spent up to now is      232.7 secs

     per-process dynamical memory:    62.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.4

     negative rho (up, down):  4.047E-02 0.000E+00

     total cpu time spent up to now is      237.8 secs

     total energy              =    -697.25329065 Ry
     Harris-Foulkes estimate   =    -698.27183725 Ry
     estimated scf accuracy    <       0.00358655 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-06,  avg # of iterations =  3.3

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      242.7 secs

     total energy              =    -697.25794679 Ry
     Harris-Foulkes estimate   =    -697.26203365 Ry
     estimated scf accuracy    <       0.00985970 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-06,  avg # of iterations =  2.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      247.4 secs

     total energy              =    -697.25864098 Ry
     Harris-Foulkes estimate   =    -697.25890240 Ry
     estimated scf accuracy    <       0.00117368 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-06,  avg # of iterations =  1.4

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      251.9 secs

     total energy              =    -697.25850893 Ry
     Harris-Foulkes estimate   =    -697.25867163 Ry
     estimated scf accuracy    <       0.00062427 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  1.9

     negative rho (up, down):  4.052E-02 0.000E+00

     total cpu time spent up to now is      256.5 secs

     total energy              =    -697.25841048 Ry
     Harris-Foulkes estimate   =    -697.25853022 Ry
     estimated scf accuracy    <       0.00023950 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.052E-02 0.000E+00

     total cpu time spent up to now is      261.0 secs

     total energy              =    -697.25843878 Ry
     Harris-Foulkes estimate   =    -697.25844466 Ry
     estimated scf accuracy    <       0.00000962 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-08,  avg # of iterations =  2.2

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      265.7 secs

     total energy              =    -697.25844122 Ry
     Harris-Foulkes estimate   =    -697.25844122 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  4.0

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      270.8 secs

     total energy              =    -697.25844119 Ry
     Harris-Foulkes estimate   =    -697.25844126 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      275.7 secs

     total energy              =    -697.25844112 Ry
     Harris-Foulkes estimate   =    -697.25844132 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      280.7 secs

     total energy              =    -697.25844120 Ry
     Harris-Foulkes estimate   =    -697.25844127 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      285.5 secs

     total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.43E-13,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      290.0 secs

     total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-13,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      294.6 secs

     total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          3.5E-12 Ry

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.2

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      299.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -79.5117 -79.5117 -79.5117 -10.5206 -10.5206 -10.4397 -10.4397 -10.4397
    -6.8775  -4.6239  -4.6239  -0.1896  -0.1896  -0.1896   0.8526   0.8526
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7219
    10.7219  10.7219  16.0611  18.0897  18.0897  18.0897  21.0721

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1685 (  3098 PWs)   bands (ev):

   -79.5116 -79.5116 -79.5116 -10.5161 -10.5065 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1897   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0998  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3369 (  3118 PWs)   bands (ev):

   -79.5117 -79.5117 -79.5117 -10.5071 -10.4785 -10.4558 -10.4558 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0876   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5054 (  3178 PWs)   bands (ev):

   -79.5123 -79.5120 -79.5120 -10.5026 -10.4646 -10.4612 -10.4612 -10.4381
    -5.9835  -5.0410  -4.6409  -0.4709  -0.2512  -0.2512  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.1685 (  3109 PWs)   bands (ev):

   -79.5117 -79.5116 -79.5116 -10.5077 -10.4969 -10.4529 -10.4447 -10.4445
    -6.5562  -4.6706  -4.6442  -0.2276  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5243  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.3369 (  3118 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4982 -10.4709 -10.4682 -10.4553 -10.4438
    -6.1460  -4.8061  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8168   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685-0.5054 (  3112 PWs)   bands (ev):

   -79.5118 -79.5116 -79.5115 -10.4936 -10.4771 -10.4607 -10.4564 -10.4433
    -5.8318  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9825   8.9999   9.6710  10.8207  10.9254
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369 0.3369 (  3145 PWs)   bands (ev):

   -79.5120 -79.5119 -79.5117 -10.4966 -10.4842 -10.4545 -10.4544 -10.4478
    -5.7541  -4.7664  -4.6976  -0.3715  -0.3491  -0.2319  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2443  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369-0.5054 (  3126 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.5083 -10.4808 -10.4598 -10.4540 -10.4348
    -5.4536  -4.8755  -4.6913  -0.5625  -0.3873  -0.2426  -0.2275   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5054-0.5054 (  3136 PWs)   bands (ev):

   -79.5118 -79.5118 -79.5117 -10.5236 -10.4762 -10.4593 -10.4593 -10.4223
    -5.1524  -4.8156  -4.8156  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.1685 (  3128 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4938 -10.4938 -10.4536 -10.4516 -10.4516
    -6.3978  -4.6601  -4.6601  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0131
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9719  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.3369 (  3129 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4872 -10.4709 -10.4660 -10.4650 -10.4503
    -5.9939  -4.7719  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685-0.5054 (  3124 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4825 -10.4778 -10.4745 -10.4549 -10.4469
    -5.6846  -4.9334  -4.6289  -0.4972  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1098

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369 0.3369 (  3145 PWs)   bands (ev):

   -79.5119 -79.5118 -79.5118 -10.4946 -10.4723 -10.4673 -10.4654 -10.4451
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2551  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3202  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369-0.5054 (  3124 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.5065 -10.4742 -10.4681 -10.4651 -10.4330
    -5.3193  -4.8185  -4.6527  -0.5639  -0.3695  -0.2675  -0.2472  -0.0315
     2.2047   5.1725   7.9138   8.1442   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685-0.5054-0.5054 (  3124 PWs)   bands (ev):

   -79.5117 -79.5117 -79.5117 -10.5213 -10.4733 -10.4733 -10.4622 -10.4217
    -5.0278  -4.7580  -4.7580  -0.6632  -0.4113  -0.2623  -0.2623  -0.1954
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4167  10.9204  10.9204
    11.8203  12.0275  16.0206  16.4987  16.4987  21.8195  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369 0.3369 (  3109 PWs)   bands (ev):

   -79.5116 -79.5116 -79.5116 -10.4933 -10.4902 -10.4902 -10.4423 -10.4423
    -5.2610  -4.6410  -4.6410  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5105   7.4533   7.4533   9.1490  10.5467  10.5467  11.6482
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369-0.5054 (  3136 PWs)   bands (ev):

   -79.5118 -79.5118 -79.5117 -10.5044 -10.5013 -10.4897 -10.4412 -10.4284
    -4.9958  -4.7008  -4.5984  -0.5842  -0.3516  -0.3442  -0.3119  -0.2881
     2.4926   4.1835   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369-0.5054-0.5054 (  3136 PWs)   bands (ev):

   -79.5118 -79.5118 -79.5118 -10.5169 -10.5011 -10.5011 -10.4340 -10.4205
    -4.7444  -4.6399  -4.6399  -0.6624  -0.4800  -0.3587  -0.3095  -0.3095
     2.6671   3.8576   7.0925   7.0925   7.6444  11.1003  11.6952  11.6952
    11.8325  12.0077  17.2442  17.2442  17.3009  21.2986  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5054-0.5054-0.5054 (  3112 PWs)   bands (ev):

   -79.5116 -79.5116 -79.5116 -10.5147 -10.5147 -10.5147 -10.4199 -10.4199
    -4.5793  -4.5793  -4.5793  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          4.2E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01735734 Ry
     hartree contribution      =     235.55872022 Ry
     xc contribution           =    -133.92968685 Ry
     ewald contribution        =    -402.87011491 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.38
   0.00000260   0.00000000   0.00000000          0.38      0.00      0.00
   0.00000000   0.00000260   0.00000000          0.00      0.38      0.00
   0.00000000   0.00000000   0.00000260          0.00      0.00      0.38

     kinetic stress (kbar)  19683.92      0.00      0.00
                                0.00  19683.92      0.00
                                0.00      0.00  19683.92

     local   stress (kbar)  -2524.15      0.00      0.00
                                0.00  -2524.15     -0.00
                                0.00     -0.00  -2524.15

     nonloc. stress (kbar)  15552.94      0.00      0.00
                                0.00  15552.94      0.00
                                0.00      0.00  15552.94

     hartree stress (kbar)  29958.74      0.00      0.00
                                0.00  29958.74      0.00
                                0.00      0.00  29958.74

     exc-cor stress (kbar)   9916.45     -0.00     -0.00
                               -0.00   9916.45     -0.00
                               -0.00     -0.00   9916.45

     corecor stress (kbar) -21349.85     -0.00     -0.00
                               -0.00 -21349.85     -0.00
                               -0.00     -0.00 -21349.85

     ewald   stress (kbar) -51237.67     -0.00      0.00
                               -0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     bfgs converged in   3 scf cycles and   2 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -697.2584412274 Ry
Begin final coordinates
     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743660   1.925743660   1.925743660
O        1.925743660   1.925743660   0.000000000
O        1.925743660   0.000000000   1.925743660
O        0.000000000   1.925743660   1.925743660
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.3569  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)

     celldm(1)=   7.356882  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.989313   0.000000   0.000000 )  
               a(2) = (   0.000000   0.989313   0.000000 )  
               a(3) = (   0.000000   0.000000   0.989313 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.010803  0.000000  0.000000 )  
               b(2) = (  0.000000  1.010803  0.000000 )  
               b(3) = (  0.000000  0.000000  1.010803 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.4946563   0.4946563   0.4946563  )
         3           O   tau(   3) = (   0.4946563   0.4946563   0.0000000  )
         4           O   tau(   4) = (   0.4946563   0.0000000   0.4946563  )
         5           O   tau(   5) = (   0.0000000   0.4946563   0.4946563  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1684671), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3369343), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5054014), wk =   0.0277778
        k(    5) = (   0.0000000   0.1684671   0.1684671), wk =   0.1111111
        k(    6) = (   0.0000000   0.1684671   0.3369343), wk =   0.2222222
        k(    7) = (   0.0000000   0.1684671  -0.5054014), wk =   0.1111111
        k(    8) = (   0.0000000   0.3369343   0.3369343), wk =   0.1111111
        k(    9) = (   0.0000000   0.3369343  -0.5054014), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5054014  -0.5054014), wk =   0.0277778
        k(   11) = (   0.1684671   0.1684671   0.1684671), wk =   0.0740741
        k(   12) = (   0.1684671   0.1684671   0.3369343), wk =   0.2222222
        k(   13) = (   0.1684671   0.1684671  -0.5054014), wk =   0.1111111
        k(   14) = (   0.1684671   0.3369343   0.3369343), wk =   0.2222222
        k(   15) = (   0.1684671   0.3369343  -0.5054014), wk =   0.2222222
        k(   16) = (   0.1684671  -0.5054014  -0.5054014), wk =   0.0555556
        k(   17) = (   0.3369343   0.3369343   0.3369343), wk =   0.0740741
        k(   18) = (   0.3369343   0.3369343  -0.5054014), wk =   0.1111111
        k(   19) = (   0.3369343  -0.5054014  -0.5054014), wk =   0.0555556
        k(   20) = (  -0.5054014  -0.5054014  -0.5054014), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.01 Mb     (     674)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042431

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.413E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     Writing output data file aiida.save

     total cpu time spent up to now is      338.8 secs

     per-process dynamical memory:    61.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.7

     negative rho (up, down):  4.045E-02 0.000E+00

     total cpu time spent up to now is      344.4 secs

     total energy              =    -692.91909972 Ry
     Harris-Foulkes estimate   =    -698.63038725 Ry
     estimated scf accuracy    <       6.56304058 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.144E-02 0.000E+00

     total cpu time spent up to now is      348.8 secs

     total energy              =    -696.22949812 Ry
     Harris-Foulkes estimate   =    -700.08948415 Ry
     estimated scf accuracy    <       7.29499227 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.082E-02 0.000E+00

     total cpu time spent up to now is      353.1 secs

     total energy              =    -697.27605953 Ry
     Harris-Foulkes estimate   =    -697.48186895 Ry
     estimated scf accuracy    <       0.58068404 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.067E-02 0.000E+00

     total cpu time spent up to now is      357.4 secs

     total energy              =    -697.22770186 Ry
     Harris-Foulkes estimate   =    -697.32123252 Ry
     estimated scf accuracy    <       0.16046165 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-04,  avg # of iterations =  2.6

     negative rho (up, down):  4.041E-02 0.000E+00

     total cpu time spent up to now is      361.7 secs

     total energy              =    -697.25730228 Ry
     Harris-Foulkes estimate   =    -697.25862409 Ry
     estimated scf accuracy    <       0.00189641 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      366.3 secs

     total energy              =    -697.25784068 Ry
     Harris-Foulkes estimate   =    -697.25811721 Ry
     estimated scf accuracy    <       0.00037114 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.14E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.049E-02 0.000E+00

     total cpu time spent up to now is      370.7 secs

     total energy              =    -697.25795649 Ry
     Harris-Foulkes estimate   =    -697.25806262 Ry
     estimated scf accuracy    <       0.00017453 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      375.0 secs

     total energy              =    -697.25800020 Ry
     Harris-Foulkes estimate   =    -697.25800096 Ry
     estimated scf accuracy    <       0.00000134 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-09,  avg # of iterations =  4.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      379.5 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800095 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.04E-11,  avg # of iterations =  2.4

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      383.9 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.56E-12,  avg # of iterations =  2.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      388.2 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.66E-13,  avg # of iterations =  2.2

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      392.5 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <          5.4E-12 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.8

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      396.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1685 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3369 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5054 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.1685 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4445
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.3369 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685-0.5054 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369 0.3369 (  3003 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4965 -10.4841 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5340

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369-0.5054 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5054-0.5054 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.1685 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4938 -10.4938 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.3369 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2033   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685-0.5054 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369 0.3369 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.9544

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369-0.5054 (  3040 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1725   7.9138   8.1442   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685-0.5054-0.5054 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4113  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369 0.3369 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369-0.5054 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369-0.5054-0.5054 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6671   3.8576   7.0925   7.0925   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5054-0.5054-0.5054 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <          5.9E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01672445 Ry
     hartree contribution      =     235.55853759 Ry
     xc contribution           =    -133.92969681 Ry
     ewald contribution        =    -402.87011491 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000   -0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.39
   0.00000264   0.00000000   0.00000000          0.39      0.00      0.00
   0.00000000   0.00000264   0.00000000          0.00      0.39      0.00
   0.00000000   0.00000000   0.00000264          0.00      0.00      0.39

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15553.00      0.00      0.00
                                0.00  15553.00      0.00
                                0.00      0.00  15553.00

     hartree stress (kbar)  29958.71     -0.00      0.00
                               -0.00  29958.71     -0.00
                                0.00     -0.00  29958.71

     exc-cor stress (kbar)   9916.45     -0.00     -0.00
                               -0.00   9916.45      0.00
                               -0.00      0.00   9916.45

     corecor stress (kbar) -21349.86     -0.00      0.00
                               -0.00 -21349.86      0.00
                                0.00      0.00 -21349.86

     ewald   stress (kbar) -51237.67     -0.00      0.00
                               -0.00 -51237.67     -0.00
                                0.00     -0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file aiida.save
 
     init_run     :     16.24s CPU     16.44s WALL (       2 calls)
     electrons    :    245.74s CPU    248.17s WALL (       4 calls)
     update_pot   :     20.64s CPU     20.78s WALL (       2 calls)
     forces       :     37.77s CPU     37.96s WALL (       4 calls)
     stress       :     84.12s CPU     84.74s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.59s CPU      0.61s WALL (       2 calls)
     potinit      :      2.38s CPU      2.41s WALL (       2 calls)

     Called by electrons:
     c_bands      :     47.80s CPU     48.23s WALL (      53 calls)
     sum_band     :     85.41s CPU     86.16s WALL (      53 calls)
     v_of_rho     :     10.18s CPU     10.42s WALL (      57 calls)
     v_h          :      0.71s CPU      0.73s WALL (      57 calls)
     v_xc         :     10.70s CPU     10.95s WALL (      65 calls)
     newd         :    107.55s CPU    108.30s WALL (      57 calls)
     mix_rho      :      1.65s CPU      1.68s WALL (      53 calls)

     Called by c_bands:
     init_us_2    :      0.90s CPU      0.90s WALL (     348 calls)
     cegterg      :     43.34s CPU     43.70s WALL (     159 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.02s WALL (     159 calls)
     addusdens    :     71.34s CPU     71.97s WALL (      53 calls)

     Called by *egterg:
     h_psi        :     34.65s CPU     34.79s WALL (     629 calls)
     s_psi        :      1.73s CPU      1.73s WALL (     629 calls)
     g_psi        :      0.24s CPU      0.28s WALL (     464 calls)
     cdiaghg      :      1.17s CPU      1.14s WALL (     617 calls)
     cegterg:over :      2.00s CPU      2.03s WALL (     464 calls)
     cegterg:upda :      1.58s CPU      1.59s WALL (     464 calls)
     cegterg:last :      0.75s CPU      0.75s WALL (     165 calls)

     Called by h_psi:
     h_psi:vloc   :     31.11s CPU     31.19s WALL (     629 calls)
     h_psi:vnl    :      3.36s CPU      3.41s WALL (     629 calls)
     add_vuspsi   :      1.72s CPU      1.77s WALL (     629 calls)

     General routines
     calbec       :      2.34s CPU      2.35s WALL (     812 calls)
     fft          :      7.05s CPU      7.15s WALL (     998 calls)
     ffts         :      0.12s CPU      0.15s WALL (     110 calls)
     fftw         :     31.41s CPU     31.60s WALL (   31493 calls)
     interpolate  :      1.23s CPU      1.21s WALL (     110 calls)
 
     Parallel routines
     fft_scatter  :      4.29s CPU      4.47s WALL (   32601 calls)
 
     PWSCF        :  6m48.94s CPU     6m54.93s WALL

 
   This run was terminated on:  18:46:26  27Oct2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2915574 resources: utime ~3293s, stime ~16s, Rss ~154912, inblocks ~228077, outblocks ~181346

;
.
12 0/data-file.xml a7b7fc630554d1854254c547abaf00ec
129cc42dcd5acc6b909e793b97b5a8595dbc13b1 ? output
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    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
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      </ROTATION>
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      </EQUIVALENT_IONS>
    </SYMM.11>
    <SYMM.12>
      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
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      </EQUIVALENT_IONS>
    </SYMM.12>
    <SYMM.13>
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      </EQUIVALENT_IONS>
    </SYMM.13>
    <SYMM.14>
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      </EQUIVALENT_IONS>
    </SYMM.14>
    <SYMM.15>
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      </ROTATION>
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      </EQUIVALENT_IONS>
    </SYMM.15>
    <SYMM.16>
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      </EQUIVALENT_IONS>
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    <SYMM.17>
      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
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      </EQUIVALENT_IONS>
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    <SYMM.20>
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    <SYMM.21>
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    <SYMM.22>
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    <SYMM.23>
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    <SYMM.24>
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    <SYMM.25>
      <INFO NAME="inversion" T_REV="0"/>
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    <SYMM.26>
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    <SYMM.29>
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    <SYMM.30>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
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    <SYMM.31>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
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  </SYMMETRIES>
  <ELECTRIC_FIELD>
    <HAS_ELECTRIC_FIELD type="logical" size="1">
F
    </HAS_ELECTRIC_FIELD>
    <HAS_DIPOLE_CORRECTION type="logical" size="1">
F
    </HAS_DIPOLE_CORRECTION>
    <FIELD_DIRECTION type="integer" size="1">
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    </FIELD_DIRECTION>
    <MAXIMUM_POSITION type="real" size="1">
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    </MAXIMUM_POSITION>
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    </INVERSE_REGION>
    <FIELD_AMPLITUDE type="real" size="1">
 0.000000000000000E+000
    </FIELD_AMPLITUDE>
  </ELECTRIC_FIELD>
  <PLANE_WAVES>
    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
    <WFC_CUTOFF type="real" size="1">
 3.000000000000000E+001
    </WFC_CUTOFF>
    <RHO_CUTOFF type="real" size="1">
 3.000000000000000E+002
    </RHO_CUTOFF>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <GAMMA_ONLY type="logical" size="1">
F
    </GAMMA_ONLY>
    <FFT_GRID nr1="60" nr2="60" nr3="60"/>
    <GVECT_NUMBER type="integer" size="1">
     95769
    </GVECT_NUMBER>
    <SMOOTH_FFT_GRID nr1s="36" nr2s="36" nr3s="36"/>
    <SMOOTH_GVECT_NUMBER type="integer" size="1">
     24207
    </SMOOTH_GVECT_NUMBER>
    <G-VECTORS iotk_link="./gvectors.dat">
      <!--This is a link to the file indicated in the iotk_link attribute-->
    </G-VECTORS>
    <SMALLBOX_FFT_GRID nr1b="60" nr2b="60" nr3b="60"/>
  </PLANE_WAVES>
  <SPIN>
    <LSDA type="logical" size="1">
F
    </LSDA>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <SPIN-ORBIT_CALCULATION type="logical" size="1">
F
    </SPIN-ORBIT_CALCULATION>
    <SPIN-ORBIT_DOMAG type="logical" size="1">
F
    </SPIN-ORBIT_DOMAG>
  </SPIN>
  <MAGNETIZATION_INIT>
    <CONSTRAINT_MAG type="integer" size="1">
         0
    </CONSTRAINT_MAG>
    <NUMBER_OF_SPECIES type="integer" size="1">
         3
    </NUMBER_OF_SPECIES>
    <SPECIE.1>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.1>
    <SPECIE.2>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.2>
    <SPECIE.3>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.3>
    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>
  </MAGNETIZATION_INIT>
  <EXCHANGE_CORRELATION>
    <DFT type="character" size="1" len="20">
SLA  PW   PSX  PSC  
    </DFT>
  </EXCHANGE_CORRELATION>
  <OCCUPATIONS>
    <SMEARING_METHOD type="logical" size="1">
T
    </SMEARING_METHOD>
    <SMEARING_TYPE type="integer" size="1">
         0
    </SMEARING_TYPE>
    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
 1.000000000000000E-002
    </SMEARING_PARAMETER>
    <TETRAHEDRON_METHOD type="logical" size="1">
F
    </TETRAHEDRON_METHOD>
    <FIXED_OCCUPATIONS type="logical" size="1">
F
    </FIXED_OCCUPATIONS>
  </OCCUPATIONS>
  <BRILLOUIN_ZONE>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <MONKHORST_PACK_GRID nk1="6" nk2="6" nk3="6"/>
    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="9.259259259259257E-003"/>
    <K-POINT.2 XYZ="0.000000000000000E+000 0.000000000000000E+000 1.684671446617371E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 3.369342893234742E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.4 XYZ="0.000000000000000E+000 0.000000000000000E+000 -5.054014339852113E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.5 XYZ="0.000000000000000E+000 1.684671446617371E-001 1.684671446617371E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.6 XYZ="0.000000000000000E+000 1.684671446617371E-001 3.369342893234742E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.7 XYZ="0.000000000000000E+000 1.684671446617371E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.8 XYZ="0.000000000000000E+000 3.369342893234742E-001 3.369342893234742E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.9 XYZ="0.000000000000000E+000 3.369342893234742E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.10 XYZ="0.000000000000000E+000 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.11 XYZ="1.684671446617371E-001 1.684671446617371E-001 1.684671446617371E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.12 XYZ="1.684671446617371E-001 1.684671446617371E-001 3.369342893234742E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.13 XYZ="1.684671446617371E-001 1.684671446617371E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.14 XYZ="1.684671446617371E-001 3.369342893234742E-001 3.369342893234742E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.15 XYZ="1.684671446617371E-001 3.369342893234742E-001 -5.054014339852113E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.16 XYZ="1.684671446617371E-001 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.17 XYZ="3.369342893234742E-001 3.369342893234742E-001 3.369342893234742E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.18 XYZ="3.369342893234742E-001 3.369342893234742E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.19 XYZ="3.369342893234742E-001 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.20 XYZ="-5.054014339852113E-001 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="9.259259259259257E-003"/>
    <STARTING_K-POINTS type="integer" size="1">
         0
    </STARTING_K-POINTS>
    <NORM-OF-Q type="real" size="1">
 0.000000000000000E+000
    </NORM-OF-Q>
  </BRILLOUIN_ZONE>
  <PARALLELISM>
    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
         1
    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
    <NUMBER_OF_PROCESSORS type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS>
    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_POOL>
    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_IMAGE>
    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
    <NUMBER_OF_PROCESSORS_PER_POT type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_POT>
    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
  </PARALLELISM>
  <CHARGE-DENSITY iotk_link="./charge-density.dat">
    <!--This is a link to the file indicated in the iotk_link attribute-->
  </CHARGE-DENSITY>
  <BAND_STRUCTURE_INFO>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
         1
    </NUMBER_OF_SPIN_COMPONENTS>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
        33
    </NUMBER_OF_ATOMIC_WFC>
    <NUMBER_OF_BANDS type="integer" size="1">
        31
    </NUMBER_OF_BANDS>
    <NUMBER_OF_ELECTRONS type="real" size="1">
 5.200000000000000E+001
    </NUMBER_OF_ELECTRONS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
    <FERMI_ENERGY type="real" size="1">
 4.674749274351142E-001
    </FERMI_ENERGY>
  </BAND_STRUCTURE_INFO>
  <EIGENVALUES>
    <K-POINT.1>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00001/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.1>
    <K-POINT.2>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  1.684671446617371E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00002/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.2>
    <K-POINT.3>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00003/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.3>
    <K-POINT.4>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00004/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.4>
    <K-POINT.5>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.684671446617371E-001  1.684671446617371E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00005/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.5>
    <K-POINT.6>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.684671446617371E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00006/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.6>
    <K-POINT.7>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.684671446617371E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00007/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.7>
    <K-POINT.8>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.369342893234742E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00008/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.8>
    <K-POINT.9>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.369342893234742E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00009/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.9>
    <K-POINT.10>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00010/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.10>
    <K-POINT.11>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  1.684671446617371E-001  1.684671446617371E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00011/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.11>
    <K-POINT.12>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  1.684671446617371E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00012/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.12>
    <K-POINT.13>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  1.684671446617371E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00013/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.13>
    <K-POINT.14>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  3.369342893234742E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00014/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.14>
    <K-POINT.15>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  3.369342893234742E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00015/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.15>
    <K-POINT.16>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00016/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.16>
    <K-POINT.17>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.369342893234742E-001  3.369342893234742E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00017/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.17>
    <K-POINT.18>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.369342893234742E-001  3.369342893234742E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00018/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.18>
    <K-POINT.19>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.369342893234742E-001 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00019/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.19>
    <K-POINT.20>
      <K-POINT_COORDS type="real" size="3" columns="3">
-5.054014339852113E-001 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00020/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.20>
  </EIGENVALUES>
  <EIGENVECTORS>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <K-POINT.1>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      2969
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00001/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.1>
    <K-POINT.2>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3014
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00002/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.2>
    <K-POINT.3>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3038
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00003/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.3>
    <K-POINT.4>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00004/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00004/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.4>
    <K-POINT.5>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3029
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00005/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00005/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.5>
    <K-POINT.6>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3022
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00006/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00006/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.6>
    <K-POINT.7>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3012
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00007/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00007/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.7>
    <K-POINT.8>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3003
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00008/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00008/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.8>
    <K-POINT.9>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3030
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00009/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00009/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.9>
    <K-POINT.10>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00010/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00010/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.10>
    <K-POINT.11>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00011/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00011/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.11>
    <K-POINT.12>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3033
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00012/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00012/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.12>
    <K-POINT.13>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3018
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00013/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00013/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.13>
    <K-POINT.14>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00014/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00014/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.14>
    <K-POINT.15>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00015/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00015/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.15>
    <K-POINT.16>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3028
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00016/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00016/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.16>
    <K-POINT.17>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00017/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00017/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.17>
    <K-POINT.18>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3032
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00018/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00018/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.18>
    <K-POINT.19>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00019/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00019/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.19>
    <K-POINT.20>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3016
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00020/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00020/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.20>
  </EIGENVECTORS>
</Root>
 

;
.
13 1/ . . ? ? . .
14 1/.aiida/ . . ? input . .
15 1/.aiida/calcinfo.json a4161e78f225ffb245169d1fb5c6f2e6
3e21e71ade5514e37867fd044f54c5d389074ed8 ? input
'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF", "./pseudo/bi_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF", "./pseudo/ga_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "54cb1461-49f5-4620-aedc-168078a92cdc"}'
.
16 1/.aiida/job_tmpl.json 4ffcd7da346cfe734bb6c35f1a0b182c
a2065ad8d7871a7505d54e7dad6d57a8812064ea ? input
'{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-34730", "stdin_name": null}'
.
17 1/_aiidasubmit.sh b7e713de81ef78e6b77dd7653f415aa9
57dc2c215bb05e1a2bcd1c6566a5bcb25f67754a ? script
;#!/bin/bash

#SBATCH --no-requeue
#SBATCH --job-name="aiida-34730"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:30:00
#SBATCH --account=ch3


'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in'  > 'aiida.out' 

;
.
18 1/aiida.in 95e0b0ca42300f62903555e8a89a0861
7c8982627133c76d1845412f6840c74afc1848be ? input
;&CONTROL
  calculation = 'vc-relax'
  max_seconds = 1710
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  restart_mode = 'from_scratch'
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho = 600
  ecutwfc = 60
  ibrav = 0
  nat = 5
  ntyp = 3
  occupations = 'smearing'
  smearing = 'gaussian'
/
&ELECTRONS
  conv_thr =   1.0000000000d-10
  diagonalization = 'david'
  electron_maxstep = 50
  mixing_beta =   7.0000000000d-01
  mixing_mode = 'plain'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi     208.9804 bi_pbesol_v1.uspp.F.UPF
Ga     69.723 ga_pbesol_v1.uspp.F.UPF
O      15.9994 o_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Bi           0.0000000000       0.0000000000       0.0000000000 
Ga           1.9257436605       1.9257436605       1.9257436605 
O            1.9257436605       1.9257436605       0.0000000000 
O            1.9257436605       0.0000000000       1.9257436605 
O            0.0000000000       1.9257436605       1.9257436605 
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      3.8514873210       0.0000000000       0.0000000000
      0.0000000000       3.8514873210       0.0000000000
      0.0000000000       0.0000000000       3.8514873210

;
.
19 1/out/ . . ? input . .
20 1/pseudo/ . . ? input . .
21 1/pseudo/bi_pbesol_v1.uspp.F.UPF 01a91c1ae91e747e8b24faa8aba71753
f82b0f81b68647707c14290610a4df62f5b18f49 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  2.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5D  5  2 10.00      0.00000000000      2.30000000000     -2.58646448600
6S  6  0  2.00      0.00000000000      2.50000000000     -1.63124606400
6P  6  1  2.00      0.00000000000      2.50000000000     -0.84397902100
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Bi                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   15.00000000000      Z valence
 -184.08673571000      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  899                  Number of points in mesh
    3    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       5D  2 10.00
                       6S  0  2.00
                       6P  1  2.00
</PP_HEADER>


<PP_MESH>
  <PP_R>
  0.00000000000E+00  6.89403751357E-10  1.39625984177E-09  2.12101007930E-09
  2.86410745645E-09  3.62601643326E-09  4.40721322765E-09  5.20818611305E-09
  6.02943572357E-09  6.87147536696E-09  7.73483134541E-09  8.62004328452E-09
  9.52766447055E-09  1.04582621963E-08  1.14124181156E-08  1.23907286071E-08
  1.33938051465E-08  1.44222746894E-08  1.54767800628E-08  1.65579803667E-08
  1.76665513867E-08  1.88031860157E-08  1.99685946873E-08  2.11635058198E-08
  2.23886662717E-08  2.36448418082E-08  2.49328175797E-08  2.62533986131E-08
  2.76074103145E-08  2.89956989853E-08  3.04191323512E-08  3.18786001043E-08
  3.33750144594E-08  3.49093107243E-08  3.64824478841E-08  3.80954092006E-08
  3.97492028273E-08  4.14448624390E-08  4.31834478781E-08  4.49660458172E-08
  4.67937704379E-08  4.86677641277E-08  5.05891981936E-08  5.25592735945E-08
  5.45792216915E-08  5.66503050182E-08  5.87738180688E-08  6.09510881082E-08
  6.31834760012E-08  6.54723770626E-08  6.78192219304E-08  7.02254774587E-08
  7.26926476359E-08  7.52222745234E-08  7.78159392204E-08  8.04752628518E-08
  8.32019075815E-08  8.59975776512E-08  8.88640204456E-08  9.18030275848E-08
  9.48164360440E-08  9.79061293015E-08  1.01074038516E-07  1.04322143734E-07
  1.07652475128E-07  1.11067114262E-07  1.14568195397E-07  1.18157906823E-07
  1.21838492227E-07  1.25612252093E-07  1.29481545146E-07  1.33448789818E-07
  1.37516465767E-07  1.41687115424E-07  1.45963345579E-07  1.50347829016E-07
  1.54843306179E-07  1.59452586889E-07  1.64178552095E-07  1.69024155680E-07
  1.73992426304E-07  1.79086469298E-07  1.84309468604E-07  1.89664688767E-07
  1.95155476973E-07  2.00785265145E-07  2.06557572083E-07  2.12476005667E-07
  2.18544265111E-07  2.24766143273E-07  2.31145529031E-07  2.37686409709E-07
  2.44392873569E-07  2.51269112370E-07  2.58319423985E-07  2.65548215089E-07
  2.72960003910E-07  2.80559423059E-07  2.88351222419E-07  2.96340272119E-07
  3.04531565575E-07  3.12930222613E-07  3.21541492665E-07  3.30370758057E-07
  3.39423537367E-07  3.48705488875E-07  3.58222414105E-07  3.67980261444E-07
  3.77985129864E-07  3.88243272735E-07  3.98761101728E-07  4.09545190830E-07
  4.20602280448E-07  4.31939281621E-07  4.43563280346E-07  4.55481542000E-07
  4.67701515883E-07  4.80230839879E-07  4.93077345221E-07  5.06249061395E-07
  5.19754221151E-07  5.33601265654E-07  5.47798849757E-07  5.62355847413E-07
  5.77281357219E-07  5.92584708105E-07  6.08275465163E-07  6.24363435627E-07
  6.40858675002E-07  6.57771493351E-07  6.75112461734E-07  6.92892418821E-07
  7.11122477666E-07  7.29814032647E-07  7.48978766595E-07  7.68628658093E-07
  7.88775988962E-07  8.09433351941E-07  8.30613658553E-07  8.52330147180E-07
  8.74596391334E-07  8.97426308142E-07  9.20834167046E-07  9.44834598719E-07
  9.69442604213E-07  9.94673564331E-07  1.02054324925E-06  1.04706782835E-06
  1.07426388038E-06  1.10214840373E-06  1.13073882716E-06  1.16005302060E-06
  1.19010930639E-06  1.22092647067E-06  1.25252377517E-06  1.28492096925E-06
  1.31813830221E-06  1.35219653595E-06  1.38711695798E-06  1.42292139470E-06
  1.45963222506E-06  1.49727239451E-06  1.53586542938E-06  1.57543545159E-06
  1.61600719368E-06  1.65760601430E-06  1.70025791409E-06  1.74398955186E-06
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  2.42419324824E-06  2.48625139624E-06  2.54988055374E-06  2.61512049104E-06
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  2.96694575543E-06  3.04274374857E-06  3.12046057704E-06  3.20014481640E-06
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  4.02856039526E-05  4.13061282758E-05  4.23524872952E-05  4.34253350194E-05
  4.45253420130E-05  4.56531958162E-05  4.68096013743E-05  4.79952814786E-05
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  6.64373986910E-05  6.81199588500E-05  6.98451132221E-05  7.16139400851E-05
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</PP_MESH>


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  2.02868101897E-12  2.07981421811E-12  2.13241547876E-12  2.18615541835E-12
  2.24135782658E-12  2.29796108260E-12  2.35584684227E-12  2.41536636189E-12
  2.47617352450E-12  2.53863616575E-12  2.60267966566E-12  2.66817491578E-12
  2.73546177793E-12  2.80429458355E-12  2.87493070958E-12  2.94732844369E-12
  3.02139298077E-12  3.09751159575E-12  3.17529094221E-12  3.25512734486E-12
  3.33700605740E-12  3.42065552416E-12  3.50669890989E-12  3.59455048417E-12
  3.68475710888E-12  3.77719572716E-12  3.87168996043E-12  3.96881827337E-12
  4.06799909588E-12  4.16977822676E-12  4.27409300779E-12  4.38071549385E-12
  4.49021144494E-12  4.60207433489E-12  4.71680407392E-12  4.83436918925E-12
  4.95447621550E-12  5.07780179023E-12  5.20373426752E-12  5.33289300233E-12
  5.46519198767E-12  5.60020196341E-12  5.73892763425E-12  5.88043537879E-12
  6.02549891496E-12  6.17403952006E-12  6.32557015600E-12  6.48123138834E-12
  6.63973076083E-12  6.80236543723E-12  6.96869289241E-12  7.13819533690E-12
  7.31227354508E-12  7.48947872136E-12  7.67099368773E-12  7.85651458316E-12
  8.04563525319E-12  8.23933228370E-12  8.43664320460E-12  8.63829800175E-12
  8.84446797147E-12  9.05402679991E-12  9.26879116373E-12  9.48691833703E-12
  9.70994128113E-12  9.93717130471E-12  1.01682804978E-11  1.04042981371E-11
  1.06439301902E-11  1.08882579378E-11  1.11368914203E-11  1.13890769010E-11
  1.16461997511E-11  1.19065663116E-11  1.21712916436E-11  1.24401689605E-11
  1.27117604100E-11  1.29881786082E-11  1.32668168411E-11  1.35494131938E-11
  1.38349446764E-11  1.41225421885E-11  1.44136983222E-11  1.47057438878E-11
  1.50003869090E-11  1.52966946087E-11  1.55926535541E-11  1.58906880539E-11
  1.61872481334E-11  1.64840409704E-11  1.67790407125E-11  1.70730305686E-11
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  1.84777440682E-11  1.87375523648E-11  1.89901378006E-11  1.92309440575E-11
  1.94591107818E-11  1.96739947289E-11  1.98700835689E-11  2.00501191540E-11
  2.02086223341E-11  2.03438478111E-11  2.04544046177E-11  2.05333989237E-11
  2.05828994579E-11  2.05961872232E-11  2.05697743111E-11  2.05019909935E-11
  2.03827031011E-11  2.02144050612E-11  1.99870365466E-11  1.96961618219E-11
  1.93378784333E-11  1.88995497942E-11  1.83818904176E-11  1.77716271632E-11
  1.70625206822E-11  1.62467341558E-11  1.53092383746E-11  1.42463475639E-11
  1.30426235374E-11  1.16859930617E-11  1.01663148011E-11  8.46131123185E-12
  6.56538424644E-12  4.45479642570E-12  2.11378841695E-12 -4.75332756844E-13
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  4.05036734846E-01  5.37164771276E-01  6.66828836254E-01  7.90933772280E-01
  9.05963191004E-01  1.00798724289E+00  1.09268633395E+00  1.15539579447E+00
  1.19117806197E+00  1.19493104465E+00  1.16154419195E+00  1.08611776553E+00
  9.64266493096E-01  7.91973562996E-01  5.99972459021E-01  4.00830259077E-01
  2.13837515063E-01  6.68062049310E-02  1.37289316544E-03 -1.37753612811E-05
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.49208857057E+00
    1    2  2.00574928794E+00
    2    2  3.42773120256E+00
    3    3  6.33668366642E+00
    3    4  4.18369319054E+00
    4    4  4.52776395850E+00
    5    5  6.97706184030E+01
    5    6 -7.70908359817E+01
    6    6  8.51030338397E+01
  </PP_DIJ>
  <PP_QIJ>
    6     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.00000000000E+00
    2  1.00000000000E+00
    3  1.00000000000E+00
    4  1.00000000000E+00
    5  1.00000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -3.13865514818E-01    Q_int
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6P    1  2.00          Wavefunction
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</PP_RHOATOM>

;
.
22 1/pseudo/ga_pbesol_v1.uspp.F.UPF 0947714c5ec847562a98a0ba54ce78fd
82523db3e2cc55cc35ecad0cc4f9c3db3370df54 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.80000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
3P  3  1  6.00      0.00000000000      1.40000000000     -7.86402274800
3D  3  2 10.00      0.00000000000      1.80000000000     -2.01816814300
4S  4  0  2.00      0.00000000000      1.80000000000     -1.20262001700
4P  4  1  0.00      0.00000000000      1.40000000000     -0.66530081300
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Ga                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   19.00000000000      Z valence
 -414.86537836800      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  871                  Number of points in mesh
    4    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3P  1  6.00
                       3D  2 10.00
                       4S  0  2.00
                       4P  1  0.00
</PP_HEADER>


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  <PP_BETA>
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 -1.42469769835E-07 -1.50096532958E-07 -1.58127464221E-07 -1.66583250443E-07
 -1.75486415928E-07 -1.84860595966E-07 -1.94730720826E-07 -2.05122445184E-07
 -2.16063472924E-07 -2.27582735049E-07 -2.39711007055E-07 -2.52478931977E-07
 -2.65921759164E-07 -2.80074310628E-07 -2.94973705688E-07 -3.10659611360E-07
 -3.27172680722E-07 -3.44557216573E-07 -3.62858566778E-07 -3.82124716869E-07
 -4.02406710601E-07 -4.23757809273E-07 -4.46233944699E-07 -4.69894474145E-07
 -4.94801403205E-07 -5.21020263961E-07 -5.48619909178E-07 -5.77672673824E-07
 -6.08254960969E-07 -6.40447714071E-07 -6.74333407715E-07 -7.10003254336E-07
 -7.47549637550E-07 -7.87071296079E-07 -8.28671495992E-07 -8.72460030431E-07
 -9.18550851026E-07 -9.67065265034E-07 -1.01813006209E-06 -1.07187941911E-06
 -1.12845383164E-06 -1.18800117093E-06 -1.25067789424E-06 -1.31664798590E-06
 -1.38608379580E-06 -1.45916693127E-06 -1.53608949397E-06 -1.61705187968E-06
 -1.70226599085E-06 -1.79195576740E-06 -1.88635343083E-06 -1.98570839570E-06
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 -2.56641089573E-06 -2.70146063586E-06 -2.84359834291E-06 -2.99319375782E-06
 -3.15063907047E-06 -3.31634476185E-06 -3.49074473503E-06 -3.67429336212E-06
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 -5.82602372478E-06 -6.13205902544E-06 -6.45414499613E-06 -6.79312096094E-06
 -7.14987406927E-06 -7.52533598340E-06 -7.92048811055E-06 -8.33636117150E-06
 -8.77404443796E-06 -9.23467950317E-06 -9.71947250824E-06 -1.02296875526E-05
 -1.07666615279E-05 -1.13317954314E-05 -1.19265686300E-05 -1.25525350866E-05
 -1.32113344352E-05 -1.39046833266E-05 -1.46344030712E-05 -1.54023990123E-05
 -1.62106797043E-05 -1.70613628527E-05 -1.79566735690E-05 -1.88989557385E-05
 -1.98906780860E-05 -2.09344361686E-05 -2.20329658309E-05 -2.31891435445E-05
 -2.44060023794E-05 -2.56867289566E-05 -2.70346844844E-05 -2.84534023637E-05
 -2.99466064100E-05 -3.15182144509E-05 -3.31723534910E-05 -3.49133661604E-05
 -3.67458293979E-05 -3.86745517358E-05 -4.07046129281E-05 -4.28413464791E-05
 -4.50903751736E-05 -4.74576196148E-05 -4.99493128311E-05 -5.25720197118E-05
 -5.53326528908E-05 -5.82384917896E-05 -6.12972043121E-05 -6.45168637366E-05
 -6.79059729579E-05 -7.14734917530E-05 -7.52288489265E-05 -7.91819844584E-05
 -8.33433623721E-05 -8.77240078812E-05 -9.23355339085E-05 -9.71901737447E-05
 -1.02300818932E-04 -1.07681039758E-04 -1.13345149583E-04 -1.19308216822E-04
 -1.25586121926E-04 -1.32195598094E-04 -1.39154279924E-04 -1.46480748379E-04
 -1.54194581726E-04 -1.62316421647E-04 -1.70868018071E-04 -1.79872294308E-04
 -1.89353416968E-04 -1.99336856865E-04 -2.09849469617E-04 -2.20919561903E-04
 -2.32576981260E-04 -2.44853197523E-04 -2.57781393562E-04 -2.71396564193E-04
 -2.85735597757E-04 -3.00837433394E-04 -3.16743099124E-04 -3.33495906503E-04
 -3.51141519435E-04 -3.69728130676E-04 -3.89306566118E-04 -4.09930477566E-04
 -4.31656454075E-04 -4.54544231963E-04 -4.78656853407E-04 -5.04060850000E-04
 -5.30826464582E-04 -5.59027839204E-04 -5.88743260375E-04 -6.20055385177E-04
 -6.53051500375E-04 -6.87823784406E-04 -7.24469602951E-04 -7.63091809801E-04
 -8.03799028096E-04 -8.46706078404E-04 -8.91934239608E-04 -9.39611699761E-04
 -9.89873925181E-04 -1.04286412799E-03 -1.09873367848E-03 -1.15764263543E-03
 -1.21976024056E-03 -1.28526546441E-03 -1.35434760403E-03 -1.42720690201E-03
 -1.50405519368E-03 -1.58511661494E-03 -1.67062835577E-03 -1.76084144298E-03
 -1.85602158444E-03 -1.95645006364E-03 -2.06242470819E-03 -2.17426088854E-03
 -2.29229257209E-03 -2.41687356649E-03 -2.54837861594E-03 -2.68720478338E-03
 -2.83377282129E-03 -2.98852863398E-03 -3.15194482587E-03 -3.32452243409E-03
 -3.50679262842E-03 -3.69931865906E-03 -3.90269783308E-03 -4.11756368710E-03
 -4.34458825373E-03 -4.58448446273E-03 -4.83800878791E-03 -5.10596394157E-03
 -5.38920180927E-03 -5.68862659139E-03 -6.00519807889E-03 -6.33993522824E-03
 -6.69391979640E-03 -7.06830050762E-03 -7.46429710410E-03 -7.88320495289E-03
 -8.32639980679E-03 -8.79534287097E-03 -9.29158621820E-03 -9.81677847889E-03
 -1.03726709564E-02 -1.09611240568E-02 -1.15841140698E-02 -1.22437404945E-02
 -1.29422335901E-02 -1.36819625676E-02 -1.44654440987E-02 -1.52953513945E-02
 -1.61745237454E-02 -1.71059766060E-02 -1.80929122075E-02 -1.91387307113E-02
 -2.02470420246E-02 -2.14216780434E-02 -2.26667056434E-02 -2.39864401975E-02
 -2.53854597668E-02 -2.68686197783E-02 -2.84410685188E-02 -3.01082629828E-02
 -3.18759855598E-02 -3.37503609334E-02 -3.57378741341E-02 -3.78453879385E-02
 -4.00801623567E-02 -4.24498724127E-02 -4.49626284078E-02 -4.76269940789E-02
 -5.04520069824E-02 -5.34471966169E-02 -5.66226043175E-02 -5.99888005099E-02
 -6.35569034174E-02 -6.73385943901E-02 -7.13461342495E-02 -7.55923755418E-02
 -8.00907748608E-02 -8.48554003540E-02 -8.99009383337E-02 -9.52426935369E-02
 -1.00896587668E-01 -1.06879149941E-01 -1.13207503897E-01 -1.19899345667E-01
 -1.26972914291E-01 -1.34446953993E-01 -1.42340663716E-01 -1.50673637387E-01
 -1.59465787961E-01 -1.68737259030E-01 -1.78508316906E-01 -1.88799226600E-01
 -1.99630104052E-01 -2.11020748193E-01 -2.22990444802E-01 -2.35557745240E-01
 -2.48740212242E-01 -2.62554135338E-01 -2.77014208032E-01 -2.92133169517E-01
 -3.07921402665E-01 -3.24386491068E-01 -3.41532729028E-01 -3.59360583197E-01
 -3.77866106723E-01 -3.97040299442E-01 -4.16868419839E-01 -4.37329242400E-01
 -4.58394267775E-01 -4.80026881959E-01 -5.02181474410E-01 -5.24802514199E-01
 -5.47823598650E-01 -5.71166477030E-01 -5.94740069563E-01 -6.18439490224E-01
 -6.42145099950E-01 -6.65721606637E-01 -6.89017247239E-01 -7.11863077259E-01
 -7.34072413100E-01 -7.55440465820E-01 -7.75744217925E-01 -7.94742601789E-01
 -8.12177035730E-01 -8.27772393852E-01 -8.41238474156E-01 -8.52272051386E-01
 -8.60559587105E-01 -8.65780686587E-01 -8.67612375030E-01 -8.65734275599E-01
 -8.59834746465E-01 -8.49618034560E-01 -8.34812464679E-01 -8.15179668511E-01
 -7.90524799692E-01 -7.60707645912E-01 -7.25654465217E-01 -6.85370309719E-01
 -6.39951486535E-01 -5.89597705639E-01 -5.34623321774E-01 -4.75466935389E-01
 -4.12698458119E-01 -3.47022569669E-01 -2.79277335551E-01 -2.10426578747E-01
 -1.41544482034E-01 -7.37907961457E-02 -8.37504204513E-03  5.34918085827E-02
  1.10659392902E-01  1.62114484784E-01  2.07071897008E-01  2.45078494478E-01
  2.76127379283E-01  3.00777100869E-01  3.20267846859E-01  3.36622985706E-01
  3.52719976702E-01  3.72309665050E-01  3.99957512343E-01  4.40874843185E-01
  5.00603539407E-01  5.84515086219E-01  6.97086669682E-01  8.40926343510E-01
  1.01554111837E+00  1.21588331553E+00  1.43078220636E+00  1.64148472499E+00
  1.82071214117E+00  1.93291879868E+00  1.93685544134E+00  1.79215537863E+00
  1.47251209162E+00  9.89637058667E-01  4.30613346161E-01  4.63881593147E-02
 -3.75619344762E-03  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.00335110426E-01
    1    2  4.24321521352E+00
    2    2 -2.75702474273E+00
    3    3 -3.13801533469E+00
    3    4  5.28822462741E+00
    4    4  1.84913040926E+01
    5    5  1.24642569298E+02
    5    6 -1.34306527520E+02
    6    6  1.44494534350E+02
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.15000000000E+00
    2  1.15000000000E+00
    3  1.15000000000E+00
    4  1.15000000000E+00
    5  1.15000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -6.79245254596E-01    Q_int
  0.00000000000E+00  6.66384966736E-13  2.71129826191E-12  6.20544197821E-12
  1.12223520523E-11  1.78385027444E-11  2.61334148352E-11  3.61897676724E-11
  4.80935151987E-11  6.19340061035E-11  7.78041082397E-11  9.58003374579E-11
  1.16022991009E-10  1.38576285679E-10  1.63568500816E-10  1.91112126426E-10
  2.21324016512E-10  2.54325547838E-10  2.90242784307E-10  3.29206647160E-10
  3.71353091175E-10  4.16823287105E-10  4.65763810550E-10  5.18326837495E-10
  5.74670346753E-10  6.34958329541E-10  6.99361006449E-10  7.68055052051E-10
  8.41223827432E-10  9.19057620904E-10  1.00175389719E-09  1.08951755537E-09
  1.18256119595E-09  1.28110539721E-09  1.38537900141E-09  1.49561941094E-09
  1.61207289493E-09  1.73499490661E-09  1.86465041179E-09  2.00131422892E-09
  2.14527138107E-09  2.29681746015E-09  2.45625900410E-09  2.62391388709E-09
  2.80011172357E-09  2.98519428633E-09  3.17951593931E-09  3.38344408554E-09
  3.59735963068E-09  3.82165746290E-09  4.05674694948E-09  4.30305245076E-09
  4.56101385218E-09  4.83108711472E-09  5.11374484479E-09  5.40947688391E-09
  5.71879091899E-09  6.04221311400E-09  6.38028876362E-09  6.73358296976E-09
  7.10268134165E-09  7.48819072044E-09  7.89073992898E-09  8.31098054779E-09
  8.74958771818E-09  9.20726097320E-09  9.68472509774E-09  1.01827310185E-08
  1.07020567248E-08  1.12435082223E-08  1.18079205183E-08  1.23961586433E-08
  1.30091187069E-08  1.36477289903E-08  1.43129510782E-08  1.50057810284E-08
  1.57272505833E-08  1.64784284229E-08  1.72604214619E-08  1.80743761915E-08
  1.89214800680E-08  1.98029629499E-08  2.07200985842E-08  2.16742061458E-08
  2.26666518287E-08  2.36988504938E-08  2.47722673734E-08  2.58884198347E-08
  2.70488792054E-08  2.82552726616E-08  2.95092851822E-08  3.08126615706E-08
  3.21672085467E-08  3.35747969120E-08  3.50373637887E-08  3.65569149380E-08
  3.81355271577E-08  3.97753507631E-08  4.14786121551E-08  4.32476164755E-08
  4.50847503562E-08  4.69924847625E-08  4.89733779358E-08  5.10300784374E-08
  5.31653282992E-08  5.53819662822E-08  5.76829312487E-08  6.00712656514E-08
  6.25501191430E-08  6.51227523114E-08  6.77925405435E-08  7.05629780241E-08
  7.34376818716E-08  7.64203964190E-08  7.95149976412E-08  8.27254977368E-08
  8.60560498684E-08  8.95109530666E-08  9.30946573039E-08  9.68117687446E-08
  1.00667055176E-07  1.04665451628E-07  1.08812066186E-07  1.13112186006E-07
  1.17571283540E-07  1.22195022969E-07  1.26989266871E-07  1.31960083106E-07
  1.37113751948E-07  1.42456773465E-07  1.47995875143E-07  1.53738019788E-07
  1.59690413691E-07  1.65860515078E-07  1.72256042853E-07  1.78884985646E-07
  1.85755611165E-07  1.92876475880E-07  2.00256435040E-07  2.07904653030E-07
  2.15830614090E-07  2.24044133411E-07  2.32555368601E-07  2.41374831554E-07
  2.50513400732E-07  2.59982333868E-07  2.69793281100E-07  2.79958298576E-07
  2.90489862509E-07  3.01400883732E-07  3.12704722748E-07  3.24415205300E-07
  3.36546638482E-07  3.49113827399E-07  3.62132092410E-07  3.75617286960E-07
  3.89585816029E-07  4.04054655214E-07  4.19041370477E-07  4.34564138566E-07
  4.50641768141E-07  4.67293721633E-07  4.84540137853E-07  5.02401855379E-07
  5.20900436751E-07  5.40058193499E-07  5.59898212032E-07  5.80444380422E-07
  6.01721416106E-07  6.23754894544E-07  6.46571278866E-07  6.70197950534E-07
  6.94663241065E-07  7.19996464841E-07  7.46227953050E-07  7.73389088799E-07
  8.01512343423E-07  8.30631314055E-07  8.60780762483E-07  8.91996655338E-07
  9.24316205672E-07  9.57777915959E-07  9.92421622574E-07  1.02828854180E-06
  1.06542131743E-06  1.10386406995E-06  1.14366244749E-06  1.18486367848E-06
  1.22751662609E-06  1.27167184457E-06  1.31738163753E-06  1.36470011821E-06
  1.41368327177E-06  1.46438901979E-06  1.51687728693E-06  1.57121006989E-06
  1.62745150871E-06  1.68566796056E-06  1.74592807598E-06  1.80830287783E-06
  1.87286584279E-06  1.93969298583E-06  2.00886294740E-06  2.08045708372E-06
  2.15455956004E-06  2.23125744721E-06  2.31064082145E-06  2.39280286751E-06
  2.47783998547E-06  2.56585190102E-06  2.65694177961E-06  2.75121634441E-06
  2.84878599837E-06  2.94976495032E-06  3.05427134545E-06  3.16242740015E-06
  3.27435954151E-06  3.39019855144E-06  3.51007971579E-06  3.63414297843E-06
  3.76253310060E-06  3.89539982565E-06  4.03289804931E-06  4.17518799576E-06
  4.32243539958E-06  4.47481169396E-06  4.63249420506E-06  4.79566635312E-06
  4.96451786018E-06  5.13924496488E-06  5.32005064442E-06  5.50714484395E-06
  5.70074471375E-06  5.90107485419E-06  6.10836756904E-06  6.32286312714E-06
  6.54481003281E-06  6.77446530531E-06  7.01209476759E-06  7.25797334459E-06
  7.51238537150E-06  7.77562491218E-06  8.04799608819E-06  8.32981341858E-06
  8.62140217104E-06  8.92309872442E-06  9.23525094339E-06  9.55821856520E-06
  9.89237359920E-06  1.02381007394E-05  1.05957977907E-05  1.09658761082E-05
  1.13487610523E-05  1.17448924568E-05  1.21547251132E-05  1.25787292707E-05
  1.30173911516E-05  1.34712134837E-05  1.39407160497E-05  1.44264362541E-05
  1.49289297080E-05  1.54487708325E-05  1.59865534814E-05  1.65428915832E-05
  1.71184198033E-05  1.77137942272E-05  1.83296930646E-05  1.89668173755E-05
  1.96258918187E-05  2.03076654235E-05  2.10129123845E-05  2.17424328815E-05
  2.24970539230E-05  2.32776302165E-05  2.40850450637E-05  2.49202112832E-05
  2.57840721597E-05  2.66776024222E-05  2.76018092500E-05  2.85577333075E-05
  2.95464498103E-05  3.05690696197E-05  3.16267403703E-05  3.27206476274E-05
  3.38520160778E-05  3.50221107527E-05  3.62322382845E-05  3.74837481967E-05
  3.87780342290E-05  4.01165356961E-05  4.15007388831E-05  4.29321784755E-05
  4.44124390256E-05  4.59431564550E-05  4.75260195943E-05  4.91627717588E-05
  5.08552123614E-05  5.26051985626E-05  5.44146469573E-05  5.62855352981E-05
  5.82199042554E-05  6.02198592141E-05  6.22875721050E-05  6.44252832726E-05
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</PP_NONLOCAL>


<PP_PSWFC>
3P    1  6.00          Wavefunction
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4P    1  0.00          Wavefunction
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</PP_RHOATOM>

;
.
23 1/pseudo/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734
807ee286bfb58ec096ad1ba277bccd1177d75c62 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg        Generation date:    3    2 2014                              
Automatically converted from original format                                    
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.25000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00      0.00000000000      1.25000000000     -1.74642727000
2P  2  1  4.00      0.00000000000      1.25000000000     -0.66011640200
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  O                    Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
    6.00000000000      Z valence
  -31.69976978410      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  737                  Number of points in mesh
    2    5             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  4.00
</PP_HEADER>


<PP_MESH>
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</PP_LOCAL>


<PP_NONLOCAL>
  <PP_BETA>
    1    0             Beta    L
   511
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  <PP_BETA>
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  1.56989951814E-07  1.65921456044E-07  1.75347308552E-07  1.85294917906E-07
  1.95792188878E-07  2.06868969250E-07  2.18556776767E-07  2.30888629289E-07
  2.43898957354E-07  2.57625291515E-07  2.72105361671E-07  2.87380356092E-07
  3.03492864450E-07  3.20488489239E-07  3.38414204142E-07  3.57320279632E-07
  3.77259852415E-07  3.98287623427E-07  4.20462798064E-07  4.43846955312E-07
  4.68504228633E-07  4.94503864064E-07  5.21916885217E-07  5.50819951375E-07
  5.81291756639E-07  6.13417255794E-07  6.47284348462E-07  6.82986026120E-07
  7.20620437942E-07  7.60291236576E-07  8.02106118733E-07  8.46180324408E-07
  8.92633645371E-07  9.41593339021E-07  9.93192632816E-07  1.04757193159E-06
  1.10487935719E-06  1.16527037442E-06  1.22890897827E-06  1.29596816533E-06
  1.36662843002E-06  1.44108162895E-06  1.51952919387E-06  1.60218217384E-06
  1.68926398033E-06  1.78100889204E-06  1.87766402589E-06  1.97948854673E-06
  2.08675743994E-06  2.19975645357E-06  2.31878988778E-06  2.44417566013E-06
  2.57624971481E-06  2.71536441625E-06  2.86189119135E-06  3.01622114967E-06
  3.17876489215E-06  3.34995497185E-06  3.53024764412E-06  3.72011990445E-06
  3.92007670659E-06  4.13064825326E-06  4.35239106698E-06  4.58589271914E-06
  4.83176985438E-06  5.09067153912E-06  5.36328043151E-06  5.65031477796E-06
  5.95253064808E-06  6.27072146385E-06  6.60572328211E-06  6.95841529930E-06
  7.32972128726E-06  7.72061348005E-06  8.13211411249E-06  8.56529741195E-06
  9.02129445704E-06  9.50129233692E-06  1.00065426194E-05  1.05383559980E-05
  1.10981161948E-05  1.16872730744E-05  1.23073541860E-05  1.29599628214E-05
  1.36467864689E-05  1.43695959510E-05  1.51302554780E-05  1.59307211915E-05
  1.67730527813E-05  1.76594089612E-05  1.85920635559E-05  1.95734018612E-05
  2.06059317627E-05  2.16922874913E-05  2.28352356379E-05  2.40376829856E-05
  2.53026816863E-05  2.66334382849E-05  2.80333180507E-05  2.95058581712E-05
  3.10547678338E-05  3.26839470557E-05  3.43974802059E-05  3.61996705849E-05
  3.80950157904E-05  4.00882488287E-05  4.21843313719E-05  4.43884702918E-05
  4.67061290802E-05  4.91430337325E-05  5.17051960809E-05  5.43989180506E-05
  5.72308045867E-05  6.02077852289E-05  6.33371206250E-05  6.66264196441E-05
  7.00836592862E-05  7.37171924894E-05  7.75357735171E-05  8.15485687220E-05
  8.57651764407E-05  9.01956447864E-05  9.48505003421E-05  9.97407414606E-05
  1.04877891905E-04  1.10273996971E-04  1.15941657457E-04  1.21894043550E-04
  1.28144924566E-04  1.34708685587E-04  1.41600354460E-04  1.48835626283E-04
  1.56430881171E-04  1.64403220457E-04  1.72770479086E-04  1.81551256678E-04
  1.90764945068E-04  2.00431747888E-04  2.10572710141E-04  2.21209736525E-04
  2.32365628602E-04  2.44064087668E-04  2.56329772474E-04  2.69188272338E-04
  2.82666177384E-04  2.96791067986E-04  3.11591545439E-04  3.27097240845E-04
  3.43338834618E-04  3.60348066427E-04  3.78157741574E-04  3.96801732234E-04
  4.16314986905E-04  4.36733514809E-04  4.58094381417E-04  4.80435692363E-04
  5.03796565429E-04  5.28217100549E-04  5.53738349595E-04  5.80402244132E-04
  6.08251561078E-04  6.37329817222E-04  6.67681231928E-04  6.99350545862E-04
  7.32382989417E-04  7.66824082250E-04  8.02719491083E-04  8.40114862479E-04
  8.79055585240E-04  9.19586582684E-04  9.61752025342E-04  1.00559503841E-03
  1.05115735608E-03  1.09847894727E-03  1.14759758916E-03  1.19854837761E-03
  1.25136321849E-03  1.30607022119E-03  1.36269303584E-03  1.42125015589E-03
  1.48175406543E-03  1.54421041527E-03  1.60861693177E-03  1.67496245395E-03
  1.74322564816E-03  1.81337370317E-03  1.88536092298E-03  1.95912707072E-03
  2.03459566034E-03  2.11167203147E-03  2.19024122709E-03  2.27016572010E-03
  2.35128285912E-03  2.43340216014E-03  2.51630225626E-03  2.59972764994E-03
  2.68338512043E-03  2.76693982122E-03  2.85001105807E-03  2.93216765215E-03
  3.01292290862E-03  3.09172923356E-03  3.16797207961E-03  3.24096367767E-03
  3.30993596874E-03  3.37403309914E-03  3.43230326754E-03  3.48368987422E-03
  3.52702200730E-03  3.56100412519E-03  3.58420494071E-03  3.59504547000E-03
  3.59178607761E-03  3.57251263954E-03  3.53512158651E-03  3.47730386013E-03
  3.39652771896E-03  3.29002029382E-03  3.15474777667E-03  2.98739438555E-03
  2.78433965475E-03  2.54163448660E-03  2.25497529513E-03  1.91967683426E-03
  1.53064303261E-03  1.08233622825E-03  5.68744441118E-04 -1.66531132990E-05
 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03
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 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02
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 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02
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 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00
 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00
 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00
 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00
 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00
 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00
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 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01
 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01
 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01
 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01
 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02  2.71005506704E-01
  6.17921228457E-01  9.99322021939E-01  1.38562259033E+00  1.73343488796E+00
  1.98619737612E+00  2.07883863553E+00  1.94950175677E+00  1.56297909371E+00
  9.52562376395E-01  2.92732707397E-01 -4.21616509743E-03  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    7                  Number of nonzero Dij
    1    1  6.13883250348E-01
    1    2 -9.47242287947E-01
    2    2 -1.57459905541E+00
    3    3  1.12731528688E+01
    3    4 -1.50662653930E+01
    4    4  1.95051006729E+01
    5    5  3.42783495584E+01
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  9.00000000000E-01
    2  9.00000000000E-01
    3  9.00000000000E-01
    4  9.00000000000E-01
    5  9.00000000000E-01
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -2.67386703729E-01    Q_int
  0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09
 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08
 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08
 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08
 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07
 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07
 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07
 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07
 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07
 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07
 -1.00087099172E-06 -1.07157442043E-06 -1.14596145556E-06 -1.22418040016E-06
 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06
 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06
 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06
 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06
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 -7.33750013537E-06 -7.68795929809E-06 -8.05279512294E-06 -8.43254249456E-06
 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05
 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05
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 -1.50074888003E-05 -1.56641917523E-05 -1.63465444580E-05 -1.70554826734E-05
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 -1.00693235893E-04 -1.04525077111E-04 -1.08495805117E-04 -1.12610323332E-04
 -1.16873706135E-04 -1.21291204781E-04 -1.25868253531E-04 -1.30610475987E-04
 -1.35523691648E-04 -1.40613922692E-04 -1.45887400992E-04 -1.51350575373E-04
 -1.57010119121E-04 -1.62872937749E-04 -1.68946177030E-04 -1.75237231309E-04
 -1.81753752101E-04 -1.88503656983E-04 -1.95495138793E-04 -2.02736675150E-04
 -2.10237038292E-04 -2.18005305266E-04 -2.26050868455E-04 -2.34383446479E-04
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 -3.73915837735E-04 -3.87499165597E-04 -4.01563110204E-04 -4.16124440851E-04
 -4.31200507571E-04 -4.46809261142E-04 -4.62969273775E-04 -4.79699760521E-04
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2P    1  4.00          Wavefunction
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  1.57645011323E+00  1.62920721168E+00  1.68344858636E+00  1.73918591694E+00
  1.79642768187E+00  1.85517879864E+00  1.91544024305E+00  1.97720864758E+00
  2.04047587917E+00  2.10522859722E+00  2.17144779275E+00  2.23910830996E+00
  2.30817835198E+00  2.37861897301E+00  2.45038355937E+00  2.52341730278E+00
  2.59765666964E+00  2.67302887081E+00  2.74945133713E+00  2.82683120666E+00
  2.90506483077E+00  2.98403730678E+00  3.06362204632E+00  3.14368038949E+00
  3.22406127617E+00  3.30460098725E+00  3.38512296995E+00  3.46543776271E+00
  3.54534303705E+00  3.62462377511E+00  3.70305260322E+00  3.78039030367E+00
  3.85638652803E+00  3.93078073679E+00  4.00330339099E+00  4.07367742195E+00
  4.14162000474E+00  4.20684465965E+00  4.26906370313E+00  4.32799106438E+00
  4.38334547646E+00  4.43485403909E+00  4.48225613459E+00  4.52530765593E+00
  4.56378547577E+00  4.59749204485E+00  4.62625995486E+00  4.64995623059E+00
  4.66848602596E+00  4.68179528173E+00  4.68987175423E+00  4.69274363672E+00
  4.69047475969E+00  4.68315506430E+00  4.67088468565E+00  4.65375097569E+00
  4.63180746694E+00  4.60511297386E+00  4.57374053665E+00  4.53777800951E+00
  4.49732760862E+00  4.45250537981E+00  4.40344059844E+00  4.35027509791E+00
  4.29316254084E+00  4.23226762980E+00  4.16776527284E+00  4.09983970112E+00
  4.02868355417E+00  3.95449693029E+00  3.87748641709E+00  3.79786409908E+00
  3.71584655574E+00  3.63165384547E+00  3.54550848535E+00  3.45763447807E+00
  3.36825669753E+00  3.27759856257E+00  3.18588260574E+00  3.09332905546E+00
  3.00015497522E+00  2.90657344127E+00  2.81279276795E+00  2.71901577937E+00
  2.62543913437E+00  2.53225270375E+00  2.43963900459E+00  2.34777269055E+00
  2.25682010127E+00  2.16693886961E+00  2.07827758800E+00  1.99097553265E+00
  1.90516244533E+00  1.82095837139E+00  1.73847355220E+00  1.65780837085E+00
  1.57905334797E+00  1.50228918664E+00  1.42758686219E+00  1.35500775607E+00
  1.28460382882E+00  1.21641783151E+00  1.15048355029E+00  1.08682608353E+00
  1.02546214605E+00  9.66400400258E-01  9.09641808530E-01  8.55180007030E-01
  8.03001695458E-01  7.53087042986E-01  7.05410105263E-01  6.59939252737E-01
  6.16637605442E-01  5.75463474449E-01  5.36370805316E-01  4.99309623570E-01
  4.64226477695E-01  4.31064879399E-01  3.99765736785E-01  3.70267779921E-01
  3.42507974643E-01  3.16421923918E-01  2.91944252925E-01  2.69008977173E-01
  2.47549850326E-01  2.27500691222E-01  2.08795687450E-01  1.91369675306E-01
  1.75158394300E-01  1.60098716516E-01  1.46128849813E-01  1.33188515700E-01
  1.21219101665E-01  1.10163789268E-01  9.99676584711E-02  9.05777698800E-02
  8.19432259161E-02  7.40152128348E-02  6.67470249461E-02  6.00940730641E-02
  5.40138787000E-02  4.84660559805E-02  4.34122828114E-02  3.88162630962E-02
  3.46436814049E-02  3.08621516391E-02  2.74411608734E-02  2.43520096053E-02
  2.15677493302E-02  1.90631183534E-02  1.68144764883E-02  1.47997392625E-02
  1.29983120466E-02  1.13910244923E-02  9.96006551869E-03  8.68891906600E-03
  7.56230074076E-03  6.56609547437E-03  5.68729626042E-03  4.91394404747E-03
  4.23506883740E-03  3.64063205615E-03  3.12147025503E-03  2.66924021713E-03
  2.27636554193E-03  1.93598479347E-03  1.64190129571E-03  1.38853466423E-03
  1.17087415830E-03  9.84433935425E-04  8.25210280660E-04  6.89640875040E-04
  5.74566153719E-04  4.77192791952E-04  3.95059341359E-04  3.26004024067E-04
  2.68134676370E-04  2.19800818565E-04  1.79567812899E-04  1.46193058201E-04
  1.18604157422E-04  9.58789836768E-05  7.72275611678E-05  6.19756699953E-05
  4.95500780756E-05  3.94652993424E-05  3.13117749254E-05  2.47453730439E-05
  1.94781037465E-05  1.52699462702E-05  1.19216894860E-05  9.26868951122E-06
  7.17545291725E-06  5.53095889598E-06  4.24463911089E-06  3.24293960922E-06
  2.46639497961E-06  1.86715078921E-06  1.40687612464E-06  1.05501370760E-06
  7.87320487806E-07  5.84656777746E-07  4.31986844492E-07  3.17558384141E-07
  2.32232456981E-07  1.68939245969E-07  1.22238415635E-07  8.79660202459E-08
  6.29523639829E-08  4.47979379967E-08  3.16964837233E-08  2.22960828225E-08
  1.55907460284E-08  1.08363119919E-08  7.48560176204E-09  5.13872880239E-09
  3.50526001793E-09  2.37557813388E-09  1.59937166224E-09  1.06955540204E-09
  7.10343178425E-10  4.68460531089E-10  3.06713927747E-10  1.99317314524E-10
  1.28519797439E-10  8.21896913460E-11  5.20963512425E-11  3.26973158072E-11
  2.02886109326E-11  1.24140482356E-11  7.45780003839E-12  4.36566258972E-12
  2.45599163840E-12  1.29268811061E-12  6.00903473935E-13  2.12167476009E-13
  3.00889518926E-14  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
</PP_RHOATOM>

;
.
24 1/aiida.out 1761d0b32cdd99fcb1d925d77ef1e995
ff217174a02b1afeb74cd28ef5c54b539307c763 ? output
;
     Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     K-points division:     npool     =       8
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
     nstep                     =           50


     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.73 Mb     (   95769)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042431

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.413E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     total cpu time spent up to now is       12.1 secs

     per-process dynamical memory:    63.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.8

     negative rho (up, down):  4.004E-02 0.000E+00

     total cpu time spent up to now is       16.6 secs

     total energy              =    -692.90615545 Ry
     Harris-Foulkes estimate   =    -698.62259509 Ry
     estimated scf accuracy    <       6.56903638 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.109E-02 0.000E+00

     total cpu time spent up to now is       21.0 secs

     total energy              =    -696.22447938 Ry
     Harris-Foulkes estimate   =    -700.09819601 Ry
     estimated scf accuracy    <       7.32924174 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       25.3 secs

     total energy              =    -697.27599411 Ry
     Harris-Foulkes estimate   =    -697.48321817 Ry
     estimated scf accuracy    <       0.58414006 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.2

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is       29.5 secs

     total energy              =    -697.22670387 Ry
     Harris-Foulkes estimate   =    -697.32134446 Ry
     estimated scf accuracy    <       0.16114343 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-04,  avg # of iterations =  2.4

     negative rho (up, down):  4.032E-02 0.000E+00

     total cpu time spent up to now is       33.9 secs

     total energy              =    -697.25729064 Ry
     Harris-Foulkes estimate   =    -697.25838743 Ry
     estimated scf accuracy    <       0.00160494 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-06,  avg # of iterations =  4.8

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       38.5 secs

     total energy              =    -697.25786230 Ry
     Harris-Foulkes estimate   =    -697.25810961 Ry
     estimated scf accuracy    <       0.00033162 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.38E-07,  avg # of iterations =  2.9

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       42.9 secs

     total energy              =    -697.25795542 Ry
     Harris-Foulkes estimate   =    -697.25806594 Ry
     estimated scf accuracy    <       0.00018040 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       47.2 secs

     total energy              =    -697.25800045 Ry
     Harris-Foulkes estimate   =    -697.25800142 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-09,  avg # of iterations =  2.8

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       51.6 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.11E-11,  avg # of iterations =  3.9

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       56.1 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          8.3E-10 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-12,  avg # of iterations =  2.5

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       60.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5110 -79.5110 -10.5160 -10.5064 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2052  -0.2052  -0.1896   0.4854   0.8527
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2360  -0.2360  -0.1897  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.5025 -10.4644 -10.4611 -10.4611 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4707  -0.2511  -0.2511  -0.1898   0.8525
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.5076 -10.4969 -10.4528 -10.4446 -10.4445
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2069  -0.2021   0.3590   0.6525
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5243  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5110 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2759  -0.2340  -0.2029  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4855  -0.2933  -0.2482  -0.2024   0.5933
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5786

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5110 -79.5110 -10.4965 -10.4841 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2272   0.1976
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5624  -0.3872  -0.2425  -0.2274   0.1061
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5111 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6635  -0.4396  -0.2397  -0.2397  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3183  10.3183  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4938 -10.4938 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2357  -0.2196  -0.2196   0.3659   0.3659
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9719  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4871 -10.4708 -10.4660 -10.4649 -10.4502
    -5.9939  -4.7719  -4.6393  -0.2848  -0.2537  -0.2244  -0.2033   0.3789
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2501  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5110 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3008  -0.2702  -0.2172   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3685  -0.3375  -0.2550  -0.2459   0.0345
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5638  -0.3694  -0.2674  -0.2471  -0.0314
     2.2047   5.1725   7.9138   8.1442   9.1383   9.8917  10.8129  10.9693
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5110 -10.5213 -10.4732 -10.4732 -10.4621 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4112  -0.2622  -0.2622  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4167  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7268

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3601  -0.3601  -0.3279  -0.2866  -0.2866
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5043 -10.5012 -10.4896 -10.4411 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5841  -0.3515  -0.3441  -0.3118  -0.2880
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5558  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4799  -0.3586  -0.3095  -0.3095
     2.6672   3.8576   7.0926   7.0926   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6618  -0.6618  -0.3343  -0.3343  -0.3343
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          9.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01660700 Ry
     hartree contribution      =     235.55840439 Ry
     xc contribution           =    -133.92968106 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.25
   0.00000170   0.00000000   0.00000000          0.25      0.00      0.00
   0.00000000   0.00000170   0.00000000          0.00      0.25      0.00
   0.00000000   0.00000000   0.00000170          0.00      0.00      0.25

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15552.88      0.00      0.00
                                0.00  15552.88      0.00
                                0.00      0.00  15552.88

     hartree stress (kbar)  29958.70      0.00     -0.00
                                0.00  29958.70      0.00
                               -0.00      0.00  29958.70

     exc-cor stress (kbar)   9916.46      0.00      0.00
                                0.00   9916.46      0.00
                                0.00      0.00   9916.46

     corecor stress (kbar) -21349.86     -0.00     -0.00
                               -0.00 -21349.86     -0.00
                               -0.00     -0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     BFGS Geometry Optimization

     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -697.2580009359 Ry
Begin final coordinates
     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743661   1.925743661   1.925743661
O        1.925743661   1.925743661   0.000000000
O        1.925743661   0.000000000   1.925743661
O        0.000000000   1.925743661   1.925743661
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)

     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.01 Mb     (     674)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042431

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.413E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     Writing output data file aiida.save

     total cpu time spent up to now is       99.0 secs

     per-process dynamical memory:    61.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.3

     negative rho (up, down):  4.045E-02 0.000E+00

     total cpu time spent up to now is      104.7 secs

     total energy              =    -692.91910701 Ry
     Harris-Foulkes estimate   =    -698.63038686 Ry
     estimated scf accuracy    <       6.56303206 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.144E-02 0.000E+00

     total cpu time spent up to now is      109.1 secs

     total energy              =    -696.22950055 Ry
     Harris-Foulkes estimate   =    -700.08948072 Ry
     estimated scf accuracy    <       7.29498273 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.082E-02 0.000E+00

     total cpu time spent up to now is      113.4 secs

     total energy              =    -697.27605997 Ry
     Harris-Foulkes estimate   =    -697.48186971 Ry
     estimated scf accuracy    <       0.58068523 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.067E-02 0.000E+00

     total cpu time spent up to now is      117.7 secs

     total energy              =    -697.22770236 Ry
     Harris-Foulkes estimate   =    -697.32123288 Ry
     estimated scf accuracy    <       0.16046205 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-04,  avg # of iterations =  2.5

     negative rho (up, down):  4.041E-02 0.000E+00

     total cpu time spent up to now is      122.1 secs

     total energy              =    -697.25730249 Ry
     Harris-Foulkes estimate   =    -697.25862442 Ry
     estimated scf accuracy    <       0.00189656 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      126.6 secs

     total energy              =    -697.25784067 Ry
     Harris-Foulkes estimate   =    -697.25811733 Ry
     estimated scf accuracy    <       0.00037127 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.14E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.049E-02 0.000E+00

     total cpu time spent up to now is      131.1 secs

     total energy              =    -697.25795645 Ry
     Harris-Foulkes estimate   =    -697.25806274 Ry
     estimated scf accuracy    <       0.00017470 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      135.4 secs

     total energy              =    -697.25800021 Ry
     Harris-Foulkes estimate   =    -697.25800098 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-09,  avg # of iterations =  4.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      140.0 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800095 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.09E-11,  avg # of iterations =  2.5

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      144.4 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.43E-12,  avg # of iterations =  2.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      148.7 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-13,  avg # of iterations =  2.2

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      153.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5110 -79.5110 -79.5110 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1896  -0.1896  -0.1896   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5114 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1897   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2512  -0.2512  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2276  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9988  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5933
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3491  -0.2319  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  24.4992

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2275   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0687   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8141  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6118  -4.7250  -4.6663  -0.3686  -0.3376  -0.2551  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.9543

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6632  -0.4113  -0.2623  -0.2623  -0.1954
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3280  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6624  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1002  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          5.1E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01675072 Ry
     hartree contribution      =     235.55856774 Ry
     xc contribution           =    -133.92970069 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  12 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000   -0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000   -0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.42
   0.00000283   0.00000000   0.00000000          0.42      0.00      0.00
   0.00000000   0.00000283   0.00000000          0.00      0.42      0.00
   0.00000000   0.00000000   0.00000283          0.00      0.00      0.42

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15553.02      0.00      0.00
                                0.00  15553.02      0.00
                                0.00      0.00  15553.02

     hartree stress (kbar)  29958.72      0.00      0.00
                                0.00  29958.72      0.00
                                0.00      0.00  29958.72

     exc-cor stress (kbar)   9916.45     -0.00     -0.00
                               -0.00   9916.45      0.00
                               -0.00      0.00   9916.45

     corecor stress (kbar) -21349.86     -0.00     -0.00
                               -0.00 -21349.86     -0.00
                               -0.00     -0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file aiida.save
 
     init_run     :     15.92s CPU     16.10s WALL (       2 calls)
     electrons    :    101.18s CPU    102.33s WALL (       2 calls)
     forces       :     14.76s CPU     14.83s WALL (       2 calls)
     stress       :     35.99s CPU     36.25s WALL (       2 calls)

     Called by init_run:
     wfcinit      :      0.53s CPU      0.54s WALL (       2 calls)
     potinit      :      2.34s CPU      2.36s WALL (       2 calls)

     Called by electrons:
     c_bands      :     18.96s CPU     19.19s WALL (      23 calls)
     sum_band     :     34.93s CPU     35.29s WALL (      23 calls)
     v_of_rho     :      4.50s CPU      4.60s WALL (      25 calls)
     v_h          :      0.31s CPU      0.32s WALL (      25 calls)
     v_xc         :      4.79s CPU      4.89s WALL (      29 calls)
     newd         :     45.51s CPU     45.86s WALL (      25 calls)
     mix_rho      :      0.67s CPU      0.69s WALL (      23 calls)

     Called by c_bands:
     init_us_2    :      0.39s CPU      0.40s WALL (     156 calls)
     cegterg      :     16.85s CPU     17.02s WALL (      69 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (      69 calls)
     addusdens    :     29.57s CPU     29.90s WALL (      23 calls)

     Called by *egterg:
     h_psi        :     13.26s CPU     13.32s WALL (     297 calls)
     s_psi        :      0.76s CPU      0.76s WALL (     297 calls)
     g_psi        :      0.15s CPU      0.12s WALL (     222 calls)
     cdiaghg      :      0.53s CPU      0.56s WALL (     291 calls)
     cegterg:over :      0.93s CPU      0.89s WALL (     222 calls)
     cegterg:upda :      0.66s CPU      0.71s WALL (     222 calls)
     cegterg:last :      0.33s CPU      0.32s WALL (      72 calls)

     Called by h_psi:
     h_psi:vloc   :     11.70s CPU     11.73s WALL (     297 calls)
     h_psi:vnl    :      1.47s CPU      1.50s WALL (     297 calls)
     add_vuspsi   :      0.79s CPU      0.78s WALL (     297 calls)

     General routines
     calbec       :      0.99s CPU      1.01s WALL (     378 calls)
     fft          :      3.10s CPU      3.14s WALL (     442 calls)
     ffts         :      0.05s CPU      0.06s WALL (      48 calls)
     fftw         :     11.08s CPU     10.98s WALL (   14017 calls)
     interpolate  :      0.50s CPU      0.51s WALL (      48 calls)
 
     Parallel routines
     fft_scatter  :      1.77s CPU      1.73s WALL (   14507 calls)
 
     PWSCF        :  2m48.27s CPU     2m51.52s WALL

 
   This run was terminated on:  18:55: 4  27Oct2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2915768 resources: utime ~1358s, stime ~9s, Rss ~150312, inblocks ~188578, outblocks ~153596

;
.
25 1/data-file.xml de7c0c257144242ce07b31faa4e51a33
7541fb347756004b2fabd5acc100fe4c01d3ae3c ? output
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  <CONTROL>
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    <LKPOINT_DIR type="logical" size="1">
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    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
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    <PSEUDO_DIR type="character" size="1" len="9">
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    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
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    <INVERSION_SYMMETRY type="logical" size="1">
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    </SYMM.41>
    <SYMM.42>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0         -1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.42>
    <SYMM.43>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0          1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.43>
    <SYMM.44>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0          1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.44>
    <SYMM.45>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
        -1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.45>
    <SYMM.46>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.46>
    <SYMM.47>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.47>
    <SYMM.48>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.48>
  </SYMMETRIES>
  <ELECTRIC_FIELD>
    <HAS_ELECTRIC_FIELD type="logical" size="1">
F
    </HAS_ELECTRIC_FIELD>
    <HAS_DIPOLE_CORRECTION type="logical" size="1">
F
    </HAS_DIPOLE_CORRECTION>
    <FIELD_DIRECTION type="integer" size="1">
         1
    </FIELD_DIRECTION>
    <MAXIMUM_POSITION type="real" size="1">
 5.000000000000000E-001
    </MAXIMUM_POSITION>
    <INVERSE_REGION type="real" size="1">
 1.000000000000000E-001
    </INVERSE_REGION>
    <FIELD_AMPLITUDE type="real" size="1">
 0.000000000000000E+000
    </FIELD_AMPLITUDE>
  </ELECTRIC_FIELD>
  <PLANE_WAVES>
    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
    <WFC_CUTOFF type="real" size="1">
 3.000000000000000E+001
    </WFC_CUTOFF>
    <RHO_CUTOFF type="real" size="1">
 3.000000000000000E+002
    </RHO_CUTOFF>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <GAMMA_ONLY type="logical" size="1">
F
    </GAMMA_ONLY>
    <FFT_GRID nr1="60" nr2="60" nr3="60"/>
    <GVECT_NUMBER type="integer" size="1">
     95769
    </GVECT_NUMBER>
    <SMOOTH_FFT_GRID nr1s="36" nr2s="36" nr3s="36"/>
    <SMOOTH_GVECT_NUMBER type="integer" size="1">
     24207
    </SMOOTH_GVECT_NUMBER>
    <G-VECTORS iotk_link="./gvectors.dat">
      <!--This is a link to the file indicated in the iotk_link attribute-->
    </G-VECTORS>
    <SMALLBOX_FFT_GRID nr1b="60" nr2b="60" nr3b="60"/>
  </PLANE_WAVES>
  <SPIN>
    <LSDA type="logical" size="1">
F
    </LSDA>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <SPIN-ORBIT_CALCULATION type="logical" size="1">
F
    </SPIN-ORBIT_CALCULATION>
    <SPIN-ORBIT_DOMAG type="logical" size="1">
F
    </SPIN-ORBIT_DOMAG>
  </SPIN>
  <MAGNETIZATION_INIT>
    <CONSTRAINT_MAG type="integer" size="1">
         0
    </CONSTRAINT_MAG>
    <NUMBER_OF_SPECIES type="integer" size="1">
         3
    </NUMBER_OF_SPECIES>
    <SPECIE.1>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.1>
    <SPECIE.2>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.2>
    <SPECIE.3>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.3>
    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>
  </MAGNETIZATION_INIT>
  <EXCHANGE_CORRELATION>
    <DFT type="character" size="1" len="20">
SLA  PW   PSX  PSC  
    </DFT>
  </EXCHANGE_CORRELATION>
  <OCCUPATIONS>
    <SMEARING_METHOD type="logical" size="1">
T
    </SMEARING_METHOD>
    <SMEARING_TYPE type="integer" size="1">
         0
    </SMEARING_TYPE>
    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
 1.000000000000000E-002
    </SMEARING_PARAMETER>
    <TETRAHEDRON_METHOD type="logical" size="1">
F
    </TETRAHEDRON_METHOD>
    <FIXED_OCCUPATIONS type="logical" size="1">
F
    </FIXED_OCCUPATIONS>
  </OCCUPATIONS>
  <BRILLOUIN_ZONE>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <MONKHORST_PACK_GRID nk1="6" nk2="6" nk3="6"/>
    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="9.259259259259257E-003"/>
    <K-POINT.2 XYZ="0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.4 XYZ="0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.5 XYZ="0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.6 XYZ="0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.7 XYZ="0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.8 XYZ="0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.9 XYZ="0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.10 XYZ="0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.11 XYZ="1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.12 XYZ="1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.13 XYZ="1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.14 XYZ="1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.15 XYZ="1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.16 XYZ="1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.17 XYZ="3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.18 XYZ="3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.19 XYZ="3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.20 XYZ="-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="9.259259259259257E-003"/>
    <STARTING_K-POINTS type="integer" size="1">
         0
    </STARTING_K-POINTS>
    <NORM-OF-Q type="real" size="1">
 0.000000000000000E+000
    </NORM-OF-Q>
  </BRILLOUIN_ZONE>
  <PARALLELISM>
    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
         1
    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
    <NUMBER_OF_PROCESSORS type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS>
    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_POOL>
    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_IMAGE>
    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
    <NUMBER_OF_PROCESSORS_PER_POT type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_POT>
    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
  </PARALLELISM>
  <CHARGE-DENSITY iotk_link="./charge-density.dat">
    <!--This is a link to the file indicated in the iotk_link attribute-->
  </CHARGE-DENSITY>
  <BAND_STRUCTURE_INFO>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
         1
    </NUMBER_OF_SPIN_COMPONENTS>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
        33
    </NUMBER_OF_ATOMIC_WFC>
    <NUMBER_OF_BANDS type="integer" size="1">
        31
    </NUMBER_OF_BANDS>
    <NUMBER_OF_ELECTRONS type="real" size="1">
 5.200000000000000E+001
    </NUMBER_OF_ELECTRONS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
    <FERMI_ENERGY type="real" size="1">
 4.674748978710893E-001
    </FERMI_ENERGY>
  </BAND_STRUCTURE_INFO>
  <EIGENVALUES>
    <K-POINT.1>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00001/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.1>
    <K-POINT.2>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00002/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.2>
    <K-POINT.3>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00003/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.3>
    <K-POINT.4>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00004/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.4>
    <K-POINT.5>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00005/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.5>
    <K-POINT.6>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00006/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.6>
    <K-POINT.7>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00007/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.7>
    <K-POINT.8>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00008/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.8>
    <K-POINT.9>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00009/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.9>
    <K-POINT.10>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00010/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.10>
    <K-POINT.11>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00011/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.11>
    <K-POINT.12>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00012/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.12>
    <K-POINT.13>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00013/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.13>
    <K-POINT.14>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00014/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.14>
    <K-POINT.15>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00015/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.15>
    <K-POINT.16>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00016/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.16>
    <K-POINT.17>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00017/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.17>
    <K-POINT.18>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00018/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.18>
    <K-POINT.19>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00019/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.19>
    <K-POINT.20>
      <K-POINT_COORDS type="real" size="3" columns="3">
-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00020/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.20>
  </EIGENVALUES>
  <EIGENVECTORS>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <K-POINT.1>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      2969
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00001/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.1>
    <K-POINT.2>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3014
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00002/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.2>
    <K-POINT.3>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3038
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00003/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.3>
    <K-POINT.4>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00004/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00004/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.4>
    <K-POINT.5>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3029
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00005/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00005/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.5>
    <K-POINT.6>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3022
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00006/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00006/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.6>
    <K-POINT.7>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3012
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00007/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00007/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.7>
    <K-POINT.8>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3003
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00008/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00008/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.8>
    <K-POINT.9>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3030
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00009/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00009/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.9>
    <K-POINT.10>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00010/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00010/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
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    <K-POINT.11>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
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      <GK-VECTORS iotk_link="./K00011/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00011/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.11>
    <K-POINT.12>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3033
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00012/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00012/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.12>
    <K-POINT.13>
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      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00013/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00013/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.13>
    <K-POINT.14>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00014/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00014/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.14>
    <K-POINT.15>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00015/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00015/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.15>
    <K-POINT.16>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3028
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00016/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00016/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.16>
    <K-POINT.17>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00017/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00017/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.17>
    <K-POINT.18>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3032
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00018/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00018/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.18>
    <K-POINT.19>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00019/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00019/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.19>
    <K-POINT.20>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3016
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00020/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00020/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.20>
  </EIGENVECTORS>
</Root>
 

;
.
26 2/ . . ? ? . .
27 2/.aiida/ . . ? input . .
28 2/.aiida/calcinfo.json 7d23585eaf85a39cc62d944183a50054
2ce3d8a886251a40c9a7bb89c30970169eadc5b6 ? input
'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF", "./pseudo/bi_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF", "./pseudo/ga_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "c21b3526-949a-4f33-b3ae-ff4fa2250501"}'
.
29 2/.aiida/job_tmpl.json e967976819ba4d296ec22fb223879ff2
81ea8bc51c9085cf70f82b622499b8d9c7132ad8 ? input
'{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-35009", "stdin_name": null}'
.
30 2/_aiidasubmit.sh eaa8fb44405472be65304db65bf6e92b
c0c5517048a67379e4a90a37845d780156abcefd ? script
;#!/bin/bash

#SBATCH --no-requeue
#SBATCH --job-name="aiida-35009"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:30:00
#SBATCH --account=ch3


'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in'  > 'aiida.out' 

;
.
31 2/aiida.in 2ff0eca620394a469413395929a46f04
5ba16b02e8499164d042c88a54366743833b3a6c ? input
;&CONTROL
  calculation = 'vc-relax'
  max_seconds = 1710
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  restart_mode = 'from_scratch'
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho = 600
  ecutwfc = 60
  ibrav = 0
  nat = 5
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'gaussian'
  starting_magnetization(1) =   5.0000000000d-01
  starting_magnetization(2) =   5.0000000000d-01
  starting_magnetization(3) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   1.0000000000d-10
  diagonalization = 'david'
  electron_maxstep = 50
  mixing_beta =   7.0000000000d-01
  mixing_mode = 'plain'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi     208.9804 bi_pbesol_v1.uspp.F.UPF
Ga     69.723 ga_pbesol_v1.uspp.F.UPF
O      15.9994 o_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Bi           0.0000000000       0.0000000000       0.0000000000 
Ga           1.9257436605       1.9257436605       1.9257436605 
O            1.9257436605       1.9257436605       0.0000000000 
O            1.9257436605       0.0000000000       1.9257436605 
O            0.0000000000       1.9257436605       1.9257436605 
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      3.8514873210       0.0000000000       0.0000000000
      0.0000000000       3.8514873210       0.0000000000
      0.0000000000       0.0000000000       3.8514873210

;
.
32 2/out/ . . ? input . .
33 2/pseudo/ . . ? input . .
34 2/pseudo/bi_pbesol_v1.uspp.F.UPF 01a91c1ae91e747e8b24faa8aba71753
f82b0f81b68647707c14290610a4df62f5b18f49 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  2.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5D  5  2 10.00      0.00000000000      2.30000000000     -2.58646448600
6S  6  0  2.00      0.00000000000      2.50000000000     -1.63124606400
6P  6  1  2.00      0.00000000000      2.50000000000     -0.84397902100
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Bi                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   15.00000000000      Z valence
 -184.08673571000      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  899                  Number of points in mesh
    3    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       5D  2 10.00
                       6S  0  2.00
                       6P  1  2.00
</PP_HEADER>


<PP_MESH>
  <PP_R>
  0.00000000000E+00  6.89403751357E-10  1.39625984177E-09  2.12101007930E-09
  2.86410745645E-09  3.62601643326E-09  4.40721322765E-09  5.20818611305E-09
  6.02943572357E-09  6.87147536696E-09  7.73483134541E-09  8.62004328452E-09
  9.52766447055E-09  1.04582621963E-08  1.14124181156E-08  1.23907286071E-08
  1.33938051465E-08  1.44222746894E-08  1.54767800628E-08  1.65579803667E-08
  1.76665513867E-08  1.88031860157E-08  1.99685946873E-08  2.11635058198E-08
  2.23886662717E-08  2.36448418082E-08  2.49328175797E-08  2.62533986131E-08
  2.76074103145E-08  2.89956989853E-08  3.04191323512E-08  3.18786001043E-08
  3.33750144594E-08  3.49093107243E-08  3.64824478841E-08  3.80954092006E-08
  3.97492028273E-08  4.14448624390E-08  4.31834478781E-08  4.49660458172E-08
  4.67937704379E-08  4.86677641277E-08  5.05891981936E-08  5.25592735945E-08
  5.45792216915E-08  5.66503050182E-08  5.87738180688E-08  6.09510881082E-08
  6.31834760012E-08  6.54723770626E-08  6.78192219304E-08  7.02254774587E-08
  7.26926476359E-08  7.52222745234E-08  7.78159392204E-08  8.04752628518E-08
  8.32019075815E-08  8.59975776512E-08  8.88640204456E-08  9.18030275848E-08
  9.48164360440E-08  9.79061293015E-08  1.01074038516E-07  1.04322143734E-07
  1.07652475128E-07  1.11067114262E-07  1.14568195397E-07  1.18157906823E-07
  1.21838492227E-07  1.25612252093E-07  1.29481545146E-07  1.33448789818E-07
  1.37516465767E-07  1.41687115424E-07  1.45963345579E-07  1.50347829016E-07
  1.54843306179E-07  1.59452586889E-07  1.64178552095E-07  1.69024155680E-07
  1.73992426304E-07  1.79086469298E-07  1.84309468604E-07  1.89664688767E-07
  1.95155476973E-07  2.00785265145E-07  2.06557572083E-07  2.12476005667E-07
  2.18544265111E-07  2.24766143273E-07  2.31145529031E-07  2.37686409709E-07
  2.44392873569E-07  2.51269112370E-07  2.58319423985E-07  2.65548215089E-07
  2.72960003910E-07  2.80559423059E-07  2.88351222419E-07  2.96340272119E-07
  3.04531565575E-07  3.12930222613E-07  3.21541492665E-07  3.30370758057E-07
  3.39423537367E-07  3.48705488875E-07  3.58222414105E-07  3.67980261444E-07
  3.77985129864E-07  3.88243272735E-07  3.98761101728E-07  4.09545190830E-07
  4.20602280448E-07  4.31939281621E-07  4.43563280346E-07  4.55481542000E-07
  4.67701515883E-07  4.80230839879E-07  4.93077345221E-07  5.06249061395E-07
  5.19754221151E-07  5.33601265654E-07  5.47798849757E-07  5.62355847413E-07
  5.77281357219E-07  5.92584708105E-07  6.08275465163E-07  6.24363435627E-07
  6.40858675002E-07  6.57771493351E-07  6.75112461734E-07  6.92892418821E-07
  7.11122477666E-07  7.29814032647E-07  7.48978766595E-07  7.68628658093E-07
  7.88775988962E-07  8.09433351941E-07  8.30613658553E-07  8.52330147180E-07
  8.74596391334E-07  8.97426308142E-07  9.20834167046E-07  9.44834598719E-07
  9.69442604213E-07  9.94673564331E-07  1.02054324925E-06  1.04706782835E-06
  1.07426388038E-06  1.10214840373E-06  1.13073882716E-06  1.16005302060E-06
  1.19010930639E-06  1.22092647067E-06  1.25252377517E-06  1.28492096925E-06
  1.31813830221E-06  1.35219653595E-06  1.38711695798E-06  1.42292139470E-06
  1.45963222506E-06  1.49727239451E-06  1.53586542938E-06  1.57543545159E-06
  1.61600719368E-06  1.65760601430E-06  1.70025791409E-06  1.74398955186E-06
  1.78882826131E-06  1.83480206809E-06  1.88193970733E-06  1.93027064160E-06
  1.97982507928E-06  2.03063399354E-06  2.08272914157E-06  2.13614308456E-06
  2.19090920796E-06  2.24706174237E-06  2.30463578495E-06  2.36366732137E-06
  2.42419324824E-06  2.48625139624E-06  2.54988055374E-06  2.61512049104E-06
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  <PP_BETA>
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  5.46717170605E-14  5.60771661111E-14  5.75189642959E-14  5.89964760721E-14
  6.05122334773E-14  6.20656203430E-14  6.36588700447E-14  6.52916167364E-14
  6.69668806201E-14  6.86837843524E-14  7.04442114691E-14  7.22495633272E-14
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  1.35727487164E-13  1.39183439729E-13  1.42730077840E-13  1.46365106539E-13
  1.50091024877E-13  1.53913692779E-13  1.57829598145E-13  1.61849090652E-13
  1.65967611611E-13  1.70189455315E-13  1.74521748673E-13  1.78958717102E-13
  1.83513080886E-13  1.88179495681E-13  1.92965486491E-13  1.97872150262E-13
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  2.74185597237E-13  2.81152484807E-13  2.88289137577E-13  2.95606535567E-13
  3.03114692327E-13  3.10808883639E-13  3.18695946017E-13  3.26789082386E-13
  3.35075574359E-13  3.43589507411E-13  3.52300081825E-13  3.61240015776E-13
  3.70416139989E-13  3.79797458509E-13  3.89451277818E-13  3.99313517361E-13
  4.09452344208E-13  4.19841877333E-13  4.30478062172E-13  4.41412291095E-13
  4.52591288908E-13  4.64075793662E-13  4.75849909488E-13  4.87903775276E-13
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  5.52966196697E-13  5.67000420699E-13  5.81360593346E-13  5.96098045296E-13
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  8.25257268395E-13  8.46175312108E-13  8.67581626858E-13  8.89581311820E-13
  9.12084684494E-13  9.35191403035E-13  9.58893718143E-13  9.83131129047E-13
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  1.23122903724E-12  1.26233864478E-12  1.29433452439E-12  1.32703480066E-12
  1.36062490094E-12  1.39507427386E-12  1.43030569781E-12  1.46654583633E-12
  1.50358103857E-12  1.54161957667E-12  1.58063383182E-12  1.62054316519E-12
  1.66156855778E-12  1.70351339479E-12  1.74659028474E-12  1.79076403755E-12
  1.83594791569E-12  1.88240532409E-12  1.92989799155E-12  1.97865123848E-12
  2.02868101897E-12  2.07981421811E-12  2.13241547876E-12  2.18615541835E-12
  2.24135782658E-12  2.29796108260E-12  2.35584684227E-12  2.41536636189E-12
  2.47617352450E-12  2.53863616575E-12  2.60267966566E-12  2.66817491578E-12
  2.73546177793E-12  2.80429458355E-12  2.87493070958E-12  2.94732844369E-12
  3.02139298077E-12  3.09751159575E-12  3.17529094221E-12  3.25512734486E-12
  3.33700605740E-12  3.42065552416E-12  3.50669890989E-12  3.59455048417E-12
  3.68475710888E-12  3.77719572716E-12  3.87168996043E-12  3.96881827337E-12
  4.06799909588E-12  4.16977822676E-12  4.27409300779E-12  4.38071549385E-12
  4.49021144494E-12  4.60207433489E-12  4.71680407392E-12  4.83436918925E-12
  4.95447621550E-12  5.07780179023E-12  5.20373426752E-12  5.33289300233E-12
  5.46519198767E-12  5.60020196341E-12  5.73892763425E-12  5.88043537879E-12
  6.02549891496E-12  6.17403952006E-12  6.32557015600E-12  6.48123138834E-12
  6.63973076083E-12  6.80236543723E-12  6.96869289241E-12  7.13819533690E-12
  7.31227354508E-12  7.48947872136E-12  7.67099368773E-12  7.85651458316E-12
  8.04563525319E-12  8.23933228370E-12  8.43664320460E-12  8.63829800175E-12
  8.84446797147E-12  9.05402679991E-12  9.26879116373E-12  9.48691833703E-12
  9.70994128113E-12  9.93717130471E-12  1.01682804978E-11  1.04042981371E-11
  1.06439301902E-11  1.08882579378E-11  1.11368914203E-11  1.13890769010E-11
  1.16461997511E-11  1.19065663116E-11  1.21712916436E-11  1.24401689605E-11
  1.27117604100E-11  1.29881786082E-11  1.32668168411E-11  1.35494131938E-11
  1.38349446764E-11  1.41225421885E-11  1.44136983222E-11  1.47057438878E-11
  1.50003869090E-11  1.52966946087E-11  1.55926535541E-11  1.58906880539E-11
  1.61872481334E-11  1.64840409704E-11  1.67790407125E-11  1.70730305686E-11
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  1.84777440682E-11  1.87375523648E-11  1.89901378006E-11  1.92309440575E-11
  1.94591107818E-11  1.96739947289E-11  1.98700835689E-11  2.00501191540E-11
  2.02086223341E-11  2.03438478111E-11  2.04544046177E-11  2.05333989237E-11
  2.05828994579E-11  2.05961872232E-11  2.05697743111E-11  2.05019909935E-11
  2.03827031011E-11  2.02144050612E-11  1.99870365466E-11  1.96961618219E-11
  1.93378784333E-11  1.88995497942E-11  1.83818904176E-11  1.77716271632E-11
  1.70625206822E-11  1.62467341558E-11  1.53092383746E-11  1.42463475639E-11
  1.30426235374E-11  1.16859930617E-11  1.01663148011E-11  8.46131123185E-12
  6.56538424644E-12  4.45479642570E-12  2.11378841695E-12 -4.75332756844E-13
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 -4.98116820808E-01 -4.11826919182E-01 -3.16485948763E-01 -2.12491079092E-01
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  4.05036734846E-01  5.37164771276E-01  6.66828836254E-01  7.90933772280E-01
  9.05963191004E-01  1.00798724289E+00  1.09268633395E+00  1.15539579447E+00
  1.19117806197E+00  1.19493104465E+00  1.16154419195E+00  1.08611776553E+00
  9.64266493096E-01  7.91973562996E-01  5.99972459021E-01  4.00830259077E-01
  2.13837515063E-01  6.68062049310E-02  1.37289316544E-03 -1.37753612811E-05
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.49208857057E+00
    1    2  2.00574928794E+00
    2    2  3.42773120256E+00
    3    3  6.33668366642E+00
    3    4  4.18369319054E+00
    4    4  4.52776395850E+00
    5    5  6.97706184030E+01
    5    6 -7.70908359817E+01
    6    6  8.51030338397E+01
  </PP_DIJ>
  <PP_QIJ>
    6     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.00000000000E+00
    2  1.00000000000E+00
    3  1.00000000000E+00
    4  1.00000000000E+00
    5  1.00000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -3.13865514818E-01    Q_int
  0.00000000000E+00 -3.11915275410E-19 -1.27944568537E-18 -2.95239746734E-18
 -5.38354038492E-18 -8.62877004791E-18 -1.27472788173E-17 -1.78017357424E-17
 -2.38584759991E-17 -3.09877003246E-17 -3.92636849675E-17 -4.87650026995E-17
 -5.95747554648E-17 -7.17808192693E-17 -8.54761019477E-17 -1.00758814475E-16
 -1.17732756524E-16 -1.36507617015E-16 -1.57199290422E-16 -1.79930209665E-16
 -2.04829696442E-16 -2.32034329903E-16 -2.61688334623E-16 -2.93943988861E-16
 -3.28962054172E-16 -3.66912227460E-16 -4.07973616644E-16 -4.52335241161E-16
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6P    1  2.00          Wavefunction
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  5.10901986555E-11  5.37145284579E-11  5.64735342710E-11  5.93741242143E-11
  6.24235606732E-11  6.56294784650E-11  6.89999039357E-11  7.25432750366E-11
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  5.09951344711E-09  5.36101983907E-09  5.63593518469E-09  5.92494700699E-09
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</PP_RHOATOM>

;
.
35 2/pseudo/ga_pbesol_v1.uspp.F.UPF 0947714c5ec847562a98a0ba54ce78fd
82523db3e2cc55cc35ecad0cc4f9c3db3370df54 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.80000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
3P  3  1  6.00      0.00000000000      1.40000000000     -7.86402274800
3D  3  2 10.00      0.00000000000      1.80000000000     -2.01816814300
4S  4  0  2.00      0.00000000000      1.80000000000     -1.20262001700
4P  4  1  0.00      0.00000000000      1.40000000000     -0.66530081300
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Ga                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   19.00000000000      Z valence
 -414.86537836800      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  871                  Number of points in mesh
    4    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3P  1  6.00
                       3D  2 10.00
                       4S  0  2.00
                       4P  1  0.00
</PP_HEADER>


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  6.32573098231E-11  6.05407398088E-11  5.75514366669E-11  5.42623812530E-11
  5.06779230079E-11  4.67562382087E-11  4.24897841283E-11  3.78567470805E-11
  3.28237688279E-11  2.73801224072E-11  2.14771222529E-11  1.51372965725E-11
  8.26593450077E-12  8.88634547465E-13 -7.05952070620E-12 -1.56070234569E-11
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 -8.77404443796E-06 -9.23467950317E-06 -9.71947250824E-06 -1.02296875526E-05
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 -1.62106797043E-05 -1.70613628527E-05 -1.79566735690E-05 -1.88989557385E-05
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 -3.67458293979E-05 -3.86745517358E-05 -4.07046129281E-05 -4.28413464791E-05
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 -8.33433623721E-05 -8.77240078812E-05 -9.23355339085E-05 -9.71901737447E-05
 -1.02300818932E-04 -1.07681039758E-04 -1.13345149583E-04 -1.19308216822E-04
 -1.25586121926E-04 -1.32195598094E-04 -1.39154279924E-04 -1.46480748379E-04
 -1.54194581726E-04 -1.62316421647E-04 -1.70868018071E-04 -1.79872294308E-04
 -1.89353416968E-04 -1.99336856865E-04 -2.09849469617E-04 -2.20919561903E-04
 -2.32576981260E-04 -2.44853197523E-04 -2.57781393562E-04 -2.71396564193E-04
 -2.85735597757E-04 -3.00837433394E-04 -3.16743099124E-04 -3.33495906503E-04
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 -4.31656454075E-04 -4.54544231963E-04 -4.78656853407E-04 -5.04060850000E-04
 -5.30826464582E-04 -5.59027839204E-04 -5.88743260375E-04 -6.20055385177E-04
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 -8.03799028096E-04 -8.46706078404E-04 -8.91934239608E-04 -9.39611699761E-04
 -9.89873925181E-04 -1.04286412799E-03 -1.09873367848E-03 -1.15764263543E-03
 -1.21976024056E-03 -1.28526546441E-03 -1.35434760403E-03 -1.42720690201E-03
 -1.50405519368E-03 -1.58511661494E-03 -1.67062835577E-03 -1.76084144298E-03
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 -2.29229257209E-03 -2.41687356649E-03 -2.54837861594E-03 -2.68720478338E-03
 -2.83377282129E-03 -2.98852863398E-03 -3.15194482587E-03 -3.32452243409E-03
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 -4.34458825373E-03 -4.58448446273E-03 -4.83800878791E-03 -5.10596394157E-03
 -5.38920180927E-03 -5.68862659139E-03 -6.00519807889E-03 -6.33993522824E-03
 -6.69391979640E-03 -7.06830050762E-03 -7.46429710410E-03 -7.88320495289E-03
 -8.32639980679E-03 -8.79534287097E-03 -9.29158621820E-03 -9.81677847889E-03
 -1.03726709564E-02 -1.09611240568E-02 -1.15841140698E-02 -1.22437404945E-02
 -1.29422335901E-02 -1.36819625676E-02 -1.44654440987E-02 -1.52953513945E-02
 -1.61745237454E-02 -1.71059766060E-02 -1.80929122075E-02 -1.91387307113E-02
 -2.02470420246E-02 -2.14216780434E-02 -2.26667056434E-02 -2.39864401975E-02
 -2.53854597668E-02 -2.68686197783E-02 -2.84410685188E-02 -3.01082629828E-02
 -3.18759855598E-02 -3.37503609334E-02 -3.57378741341E-02 -3.78453879385E-02
 -4.00801623567E-02 -4.24498724127E-02 -4.49626284078E-02 -4.76269940789E-02
 -5.04520069824E-02 -5.34471966169E-02 -5.66226043175E-02 -5.99888005099E-02
 -6.35569034174E-02 -6.73385943901E-02 -7.13461342495E-02 -7.55923755418E-02
 -8.00907748608E-02 -8.48554003540E-02 -8.99009383337E-02 -9.52426935369E-02
 -1.00896587668E-01 -1.06879149941E-01 -1.13207503897E-01 -1.19899345667E-01
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 -6.42145099950E-01 -6.65721606637E-01 -6.89017247239E-01 -7.11863077259E-01
 -7.34072413100E-01 -7.55440465820E-01 -7.75744217925E-01 -7.94742601789E-01
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 -8.60559587105E-01 -8.65780686587E-01 -8.67612375030E-01 -8.65734275599E-01
 -8.59834746465E-01 -8.49618034560E-01 -8.34812464679E-01 -8.15179668511E-01
 -7.90524799692E-01 -7.60707645912E-01 -7.25654465217E-01 -6.85370309719E-01
 -6.39951486535E-01 -5.89597705639E-01 -5.34623321774E-01 -4.75466935389E-01
 -4.12698458119E-01 -3.47022569669E-01 -2.79277335551E-01 -2.10426578747E-01
 -1.41544482034E-01 -7.37907961457E-02 -8.37504204513E-03  5.34918085827E-02
  1.10659392902E-01  1.62114484784E-01  2.07071897008E-01  2.45078494478E-01
  2.76127379283E-01  3.00777100869E-01  3.20267846859E-01  3.36622985706E-01
  3.52719976702E-01  3.72309665050E-01  3.99957512343E-01  4.40874843185E-01
  5.00603539407E-01  5.84515086219E-01  6.97086669682E-01  8.40926343510E-01
  1.01554111837E+00  1.21588331553E+00  1.43078220636E+00  1.64148472499E+00
  1.82071214117E+00  1.93291879868E+00  1.93685544134E+00  1.79215537863E+00
  1.47251209162E+00  9.89637058667E-01  4.30613346161E-01  4.63881593147E-02
 -3.75619344762E-03  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.00335110426E-01
    1    2  4.24321521352E+00
    2    2 -2.75702474273E+00
    3    3 -3.13801533469E+00
    3    4  5.28822462741E+00
    4    4  1.84913040926E+01
    5    5  1.24642569298E+02
    5    6 -1.34306527520E+02
    6    6  1.44494534350E+02
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.15000000000E+00
    2  1.15000000000E+00
    3  1.15000000000E+00
    4  1.15000000000E+00
    5  1.15000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -6.79245254596E-01    Q_int
  0.00000000000E+00  6.66384966736E-13  2.71129826191E-12  6.20544197821E-12
  1.12223520523E-11  1.78385027444E-11  2.61334148352E-11  3.61897676724E-11
  4.80935151987E-11  6.19340061035E-11  7.78041082397E-11  9.58003374579E-11
  1.16022991009E-10  1.38576285679E-10  1.63568500816E-10  1.91112126426E-10
  2.21324016512E-10  2.54325547838E-10  2.90242784307E-10  3.29206647160E-10
  3.71353091175E-10  4.16823287105E-10  4.65763810550E-10  5.18326837495E-10
  5.74670346753E-10  6.34958329541E-10  6.99361006449E-10  7.68055052051E-10
  8.41223827432E-10  9.19057620904E-10  1.00175389719E-09  1.08951755537E-09
  1.18256119595E-09  1.28110539721E-09  1.38537900141E-09  1.49561941094E-09
  1.61207289493E-09  1.73499490661E-09  1.86465041179E-09  2.00131422892E-09
  2.14527138107E-09  2.29681746015E-09  2.45625900410E-09  2.62391388709E-09
  2.80011172357E-09  2.98519428633E-09  3.17951593931E-09  3.38344408554E-09
  3.59735963068E-09  3.82165746290E-09  4.05674694948E-09  4.30305245076E-09
  4.56101385218E-09  4.83108711472E-09  5.11374484479E-09  5.40947688391E-09
  5.71879091899E-09  6.04221311400E-09  6.38028876362E-09  6.73358296976E-09
  7.10268134165E-09  7.48819072044E-09  7.89073992898E-09  8.31098054779E-09
  8.74958771818E-09  9.20726097320E-09  9.68472509774E-09  1.01827310185E-08
  1.07020567248E-08  1.12435082223E-08  1.18079205183E-08  1.23961586433E-08
  1.30091187069E-08  1.36477289903E-08  1.43129510782E-08  1.50057810284E-08
  1.57272505833E-08  1.64784284229E-08  1.72604214619E-08  1.80743761915E-08
  1.89214800680E-08  1.98029629499E-08  2.07200985842E-08  2.16742061458E-08
  2.26666518287E-08  2.36988504938E-08  2.47722673734E-08  2.58884198347E-08
  2.70488792054E-08  2.82552726616E-08  2.95092851822E-08  3.08126615706E-08
  3.21672085467E-08  3.35747969120E-08  3.50373637887E-08  3.65569149380E-08
  3.81355271577E-08  3.97753507631E-08  4.14786121551E-08  4.32476164755E-08
  4.50847503562E-08  4.69924847625E-08  4.89733779358E-08  5.10300784374E-08
  5.31653282992E-08  5.53819662822E-08  5.76829312487E-08  6.00712656514E-08
  6.25501191430E-08  6.51227523114E-08  6.77925405435E-08  7.05629780241E-08
  7.34376818716E-08  7.64203964190E-08  7.95149976412E-08  8.27254977368E-08
  8.60560498684E-08  8.95109530666E-08  9.30946573039E-08  9.68117687446E-08
  1.00667055176E-07  1.04665451628E-07  1.08812066186E-07  1.13112186006E-07
  1.17571283540E-07  1.22195022969E-07  1.26989266871E-07  1.31960083106E-07
  1.37113751948E-07  1.42456773465E-07  1.47995875143E-07  1.53738019788E-07
  1.59690413691E-07  1.65860515078E-07  1.72256042853E-07  1.78884985646E-07
  1.85755611165E-07  1.92876475880E-07  2.00256435040E-07  2.07904653030E-07
  2.15830614090E-07  2.24044133411E-07  2.32555368601E-07  2.41374831554E-07
  2.50513400732E-07  2.59982333868E-07  2.69793281100E-07  2.79958298576E-07
  2.90489862509E-07  3.01400883732E-07  3.12704722748E-07  3.24415205300E-07
  3.36546638482E-07  3.49113827399E-07  3.62132092410E-07  3.75617286960E-07
  3.89585816029E-07  4.04054655214E-07  4.19041370477E-07  4.34564138566E-07
  4.50641768141E-07  4.67293721633E-07  4.84540137853E-07  5.02401855379E-07
  5.20900436751E-07  5.40058193499E-07  5.59898212032E-07  5.80444380422E-07
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<PP_PSWFC>
3P    1  6.00          Wavefunction
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3D    2 10.00          Wavefunction
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  6.24972707111E-08  6.58191106840E-08  6.93163951192E-08  7.29983508950E-08
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  1.16229460884E-07  1.22385715931E-07  1.28866360237E-07  1.35688427525E-07
  1.42869843888E-07  1.50429474467E-07  1.58387172563E-07  1.66763831324E-07
  1.75581438121E-07  1.84863131774E-07  1.94633262761E-07  2.04917456577E-07
  2.15742680401E-07  2.27137313242E-07  2.39131219752E-07  2.51755827898E-07
  2.65044210680E-07  2.79031172127E-07  2.93753337778E-07  3.09249249892E-07
  3.25559467624E-07  3.42726672440E-07  3.60795779025E-07  3.79814051996E-07
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  6.02822511640E-07  6.34545643214E-07  6.67933113308E-07  7.03072060669E-07
  7.40054179769E-07  7.78975958722E-07  8.19938929628E-07  8.63049931967E-07
  9.08421389747E-07  9.56171603098E-07  1.00642505509E-06  1.05931273454E-06
  1.11497247569E-06  1.17354931555E-06  1.23519586992E-06  1.30007272904E-06
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  2.06034788266E-06  2.16844222619E-06  2.28219580882E-06  2.40190447930E-06
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  4.66664028086E-06  4.91110435409E-06  5.16835327431E-06  5.43905480159E-06
  5.72391153423E-06  6.02366272413E-06  6.33908618657E-06  6.67100030934E-06
  7.02026616641E-06  7.38778974144E-06  7.77452426699E-06  8.18147268529E-06
  8.60969023694E-06  9.06028718419E-06  9.53443167567E-06  1.00333527601E-05
  1.05583435563E-05  1.11107645883E-05  1.16920472932E-05  1.23036977114E-05
  1.29473003684E-05  1.36245223581E-05  1.43371176380E-05  1.50869315469E-05
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</PP_RHOATOM>

;
.
36 2/pseudo/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734
807ee286bfb58ec096ad1ba277bccd1177d75c62 ? input
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg        Generation date:    3    2 2014                              
Automatically converted from original format                                    
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.25000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00      0.00000000000      1.25000000000     -1.74642727000
2P  2  1  4.00      0.00000000000      1.25000000000     -0.66011640200
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  O                    Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
    6.00000000000      Z valence
  -31.69976978410      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  737                  Number of points in mesh
    2    5             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  4.00
</PP_HEADER>


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  <PP_BETA>
    5    2             Beta    L
   511
  0.00000000000E+00  7.36776559233E-15  1.10093253132E-10  1.01441954537E-10
  1.04536369160E-10  1.06532591701E-10  1.08702905570E-10  1.10929671950E-10
  1.13233493384E-10  1.15621203346E-10  1.18102325608E-10  1.20687263963E-10
  1.23385996883E-10  1.26210752805E-10  1.29173778270E-10  1.32289282293E-10
  1.35570479951E-10  1.39034805492E-10  1.42697295497E-10  1.46577625426E-10
  1.50693841545E-10  1.55068158735E-10  1.59721792161E-10  1.64679576155E-10
  1.69965988175E-10  1.75609694561E-10  1.81639592442E-10  1.88086983761E-10
  1.94985997424E-10  2.02372077792E-10  2.10282483867E-10  2.18760827807E-10
  2.27848332308E-10  2.37591959792E-10  2.48043984003E-10  2.59252053222E-10
  2.71278186596E-10  2.84180228914E-10  2.98019656270E-10  3.12870261915E-10
  3.28798517384E-10  3.45888631537E-10  3.64213276889E-10  3.83865282514E-10
  4.04947675316E-10  4.27530725021E-10  4.51754314834E-10  4.77705289556E-10
  5.05507481678E-10  5.35295766342E-10  5.67187005454E-10  6.01341719325E-10
  6.37893321762E-10  6.77017961645E-10  7.18864135982E-10  7.63631456654E-10
  8.11496257067E-10  8.62670297903E-10  9.17365801875E-10  9.75795617723E-10
  1.03822132056E-09  1.10488116594E-09  1.17606153259E-09  1.25202112152E-09
  1.33309768174E-09  1.41957750435E-09  1.51182869112E-09  1.61019040615E-09
  1.71506030956E-09  1.82681695652E-09  1.94590739851E-09  2.07278126776E-09
  2.20790658053E-09  2.35179499737E-09  2.50497055622E-09  2.66801348825E-09
  2.84148991416E-09  3.02610244488E-09  3.22242434409E-09  3.43122035327E-09
  3.65324549680E-09  3.88922027038E-09  4.14007980545E-09  4.40663928850E-09
  4.68980412753E-09  4.99065332818E-09  5.31011509012E-09  5.64939102335E-09
  6.00958022469E-09  6.39189969266E-09  6.79771605884E-09  7.22829421902E-09
  7.68517770652E-09  8.16983381280E-09  8.68389706413E-09  9.22902168718E-09
  9.80710469764E-09  1.04199305190E-08  1.10695672322E-08  1.17581004274E-08
  1.24877701439E-08  1.32609662737E-08  1.40800965692E-08  1.49478053672E-08
  1.58669324074E-08  1.68402964723E-08  1.78710574934E-08  1.89624261062E-08
  2.01177965595E-08  2.13408823579E-08  2.26353979096E-08  2.40054612324E-08
  2.54552557964E-08  2.69892670643E-08  2.86122734663E-08  3.03291226756E-08
  3.21453278937E-08  3.40661062605E-08  3.60975778025E-08  3.82457268731E-08
  4.05171401622E-08  4.29186887664E-08  4.54574965151E-08  4.81412730836E-08
  5.09780530881E-08  5.39762180881E-08  5.71447880942E-08  6.04930993635E-08
  6.40311546177E-08  6.77693021425E-08  7.17186373155E-08  7.58907901973E-08
  8.02978706495E-08  8.49530932053E-08  8.98696545677E-08  9.50621815446E-08
  1.00545575642E-07  1.06336021053E-07  1.12449943513E-07  1.18905316240E-07
  1.25720680683E-07  1.32915461241E-07  1.40510601171E-07  1.48527906859E-07
  1.56989951814E-07  1.65921456044E-07  1.75347308552E-07  1.85294917906E-07
  1.95792188878E-07  2.06868969250E-07  2.18556776767E-07  2.30888629289E-07
  2.43898957354E-07  2.57625291515E-07  2.72105361671E-07  2.87380356092E-07
  3.03492864450E-07  3.20488489239E-07  3.38414204142E-07  3.57320279632E-07
  3.77259852415E-07  3.98287623427E-07  4.20462798064E-07  4.43846955312E-07
  4.68504228633E-07  4.94503864064E-07  5.21916885217E-07  5.50819951375E-07
  5.81291756639E-07  6.13417255794E-07  6.47284348462E-07  6.82986026120E-07
  7.20620437942E-07  7.60291236576E-07  8.02106118733E-07  8.46180324408E-07
  8.92633645371E-07  9.41593339021E-07  9.93192632816E-07  1.04757193159E-06
  1.10487935719E-06  1.16527037442E-06  1.22890897827E-06  1.29596816533E-06
  1.36662843002E-06  1.44108162895E-06  1.51952919387E-06  1.60218217384E-06
  1.68926398033E-06  1.78100889204E-06  1.87766402589E-06  1.97948854673E-06
  2.08675743994E-06  2.19975645357E-06  2.31878988778E-06  2.44417566013E-06
  2.57624971481E-06  2.71536441625E-06  2.86189119135E-06  3.01622114967E-06
  3.17876489215E-06  3.34995497185E-06  3.53024764412E-06  3.72011990445E-06
  3.92007670659E-06  4.13064825326E-06  4.35239106698E-06  4.58589271914E-06
  4.83176985438E-06  5.09067153912E-06  5.36328043151E-06  5.65031477796E-06
  5.95253064808E-06  6.27072146385E-06  6.60572328211E-06  6.95841529930E-06
  7.32972128726E-06  7.72061348005E-06  8.13211411249E-06  8.56529741195E-06
  9.02129445704E-06  9.50129233692E-06  1.00065426194E-05  1.05383559980E-05
  1.10981161948E-05  1.16872730744E-05  1.23073541860E-05  1.29599628214E-05
  1.36467864689E-05  1.43695959510E-05  1.51302554780E-05  1.59307211915E-05
  1.67730527813E-05  1.76594089612E-05  1.85920635559E-05  1.95734018612E-05
  2.06059317627E-05  2.16922874913E-05  2.28352356379E-05  2.40376829856E-05
  2.53026816863E-05  2.66334382849E-05  2.80333180507E-05  2.95058581712E-05
  3.10547678338E-05  3.26839470557E-05  3.43974802059E-05  3.61996705849E-05
  3.80950157904E-05  4.00882488287E-05  4.21843313719E-05  4.43884702918E-05
  4.67061290802E-05  4.91430337325E-05  5.17051960809E-05  5.43989180506E-05
  5.72308045867E-05  6.02077852289E-05  6.33371206250E-05  6.66264196441E-05
  7.00836592862E-05  7.37171924894E-05  7.75357735171E-05  8.15485687220E-05
  8.57651764407E-05  9.01956447864E-05  9.48505003421E-05  9.97407414606E-05
  1.04877891905E-04  1.10273996971E-04  1.15941657457E-04  1.21894043550E-04
  1.28144924566E-04  1.34708685587E-04  1.41600354460E-04  1.48835626283E-04
  1.56430881171E-04  1.64403220457E-04  1.72770479086E-04  1.81551256678E-04
  1.90764945068E-04  2.00431747888E-04  2.10572710141E-04  2.21209736525E-04
  2.32365628602E-04  2.44064087668E-04  2.56329772474E-04  2.69188272338E-04
  2.82666177384E-04  2.96791067986E-04  3.11591545439E-04  3.27097240845E-04
  3.43338834618E-04  3.60348066427E-04  3.78157741574E-04  3.96801732234E-04
  4.16314986905E-04  4.36733514809E-04  4.58094381417E-04  4.80435692363E-04
  5.03796565429E-04  5.28217100549E-04  5.53738349595E-04  5.80402244132E-04
  6.08251561078E-04  6.37329817222E-04  6.67681231928E-04  6.99350545862E-04
  7.32382989417E-04  7.66824082250E-04  8.02719491083E-04  8.40114862479E-04
  8.79055585240E-04  9.19586582684E-04  9.61752025342E-04  1.00559503841E-03
  1.05115735608E-03  1.09847894727E-03  1.14759758916E-03  1.19854837761E-03
  1.25136321849E-03  1.30607022119E-03  1.36269303584E-03  1.42125015589E-03
  1.48175406543E-03  1.54421041527E-03  1.60861693177E-03  1.67496245395E-03
  1.74322564816E-03  1.81337370317E-03  1.88536092298E-03  1.95912707072E-03
  2.03459566034E-03  2.11167203147E-03  2.19024122709E-03  2.27016572010E-03
  2.35128285912E-03  2.43340216014E-03  2.51630225626E-03  2.59972764994E-03
  2.68338512043E-03  2.76693982122E-03  2.85001105807E-03  2.93216765215E-03
  3.01292290862E-03  3.09172923356E-03  3.16797207961E-03  3.24096367767E-03
  3.30993596874E-03  3.37403309914E-03  3.43230326754E-03  3.48368987422E-03
  3.52702200730E-03  3.56100412519E-03  3.58420494071E-03  3.59504547000E-03
  3.59178607761E-03  3.57251263954E-03  3.53512158651E-03  3.47730386013E-03
  3.39652771896E-03  3.29002029382E-03  3.15474777667E-03  2.98739438555E-03
  2.78433965475E-03  2.54163448660E-03  2.25497529513E-03  1.91967683426E-03
  1.53064303261E-03  1.08233622825E-03  5.68744441118E-04 -1.66531132990E-05
 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03
 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03
 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02
 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02
 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02
 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02
 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02
 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01
 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01
 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01
 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01
 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01
 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01
 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01
 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01
 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00
 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00
 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00
 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00
 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00
 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00
 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01
 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01
 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01
 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01
 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01
 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02  2.71005506704E-01
  6.17921228457E-01  9.99322021939E-01  1.38562259033E+00  1.73343488796E+00
  1.98619737612E+00  2.07883863553E+00  1.94950175677E+00  1.56297909371E+00
  9.52562376395E-01  2.92732707397E-01 -4.21616509743E-03  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    7                  Number of nonzero Dij
    1    1  6.13883250348E-01
    1    2 -9.47242287947E-01
    2    2 -1.57459905541E+00
    3    3  1.12731528688E+01
    3    4 -1.50662653930E+01
    4    4  1.95051006729E+01
    5    5  3.42783495584E+01
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  9.00000000000E-01
    2  9.00000000000E-01
    3  9.00000000000E-01
    4  9.00000000000E-01
    5  9.00000000000E-01
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -2.67386703729E-01    Q_int
  0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09
 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08
 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08
 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08
 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07
 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07
 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07
 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07
 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07
 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07
 -1.00087099172E-06 -1.07157442043E-06 -1.14596145556E-06 -1.22418040016E-06
 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06
 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06
 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06
 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06
 -3.31373667255E-06 -3.49359490030E-06 -3.68140299505E-06 -3.87746494786E-06
 -4.08209574183E-06 -4.29562173979E-06 -4.51838108548E-06 -4.75072411884E-06
 -4.99301380558E-06 -5.24562618191E-06 -5.50895081464E-06 -5.78339127733E-06
 -6.06936564304E-06 -6.36730699421E-06 -6.67766395031E-06 -7.00090121386E-06
 -7.33750013537E-06 -7.68795929809E-06 -8.05279512294E-06 -8.43254249456E-06
 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05
 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05
 -1.26195577074E-05 -1.31823947774E-05 -1.37674481596E-05 -1.43755318675E-05
 -1.50074888003E-05 -1.56641917523E-05 -1.63465444580E-05 -1.70554826734E-05
 -1.77919752938E-05 -1.85570255123E-05 -1.93516720167E-05 -2.01769902287E-05
 -2.10340935860E-05 -2.19241348690E-05 -2.28483075732E-05 -2.38078473293E-05
 -2.48040333723E-05 -2.58381900623E-05 -2.69116884568E-05 -2.80259479386E-05
 -2.91824378993E-05 -3.03826794816E-05 -3.16282473817E-05 -3.29207717142E-05
 -3.42619399418E-05 -3.56534988712E-05 -3.70972567188E-05 -3.85950852476E-05
 -4.01489219779E-05 -4.17607724749E-05 -4.34327127151E-05 -4.51668915348E-05
 -4.69655331633E-05 -4.88309398437E-05 -5.07654945443E-05 -5.27716637638E-05
 -5.48520004336E-05 -5.70091469205E-05 -5.92458381330E-05 -6.15649047353E-05
 -6.39692764721E-05 -6.64619856084E-05 -6.90461704884E-05 -7.17250792173E-05
 -7.45020734700E-05 -7.73806324319E-05 -8.03643568754E-05 -8.34569733776E-05
 -8.66623386834E-05 -8.99844442191E-05 -9.34274207626E-05 -9.69955432740E-05
 -1.00693235893E-04 -1.04525077111E-04 -1.08495805117E-04 -1.12610323332E-04
 -1.16873706135E-04 -1.21291204781E-04 -1.25868253531E-04 -1.30610475987E-04
 -1.35523691648E-04 -1.40613922692E-04 -1.45887400992E-04 -1.51350575373E-04
 -1.57010119121E-04 -1.62872937749E-04 -1.68946177030E-04 -1.75237231309E-04
 -1.81753752101E-04 -1.88503656983E-04 -1.95495138793E-04 -2.02736675150E-04
 -2.10237038292E-04 -2.18005305266E-04 -2.26050868455E-04 -2.34383446479E-04
 -2.43013095459E-04 -2.51950220684E-04 -2.61205588661E-04 -2.70790339597E-04
 -2.80716000294E-04 -2.90994497502E-04 -3.01638171717E-04 -3.12659791466E-04
 -3.24072568072E-04 -3.35890170931E-04 -3.48126743315E-04 -3.60796918713E-04
 -3.73915837735E-04 -3.87499165597E-04 -4.01563110204E-04 -4.16124440851E-04
 -4.31200507571E-04 -4.46809261142E-04 -4.62969273775E-04 -4.79699760521E-04
 -4.97020601401E-04 -5.14952364300E-04 -5.33516328639E-04 -5.52734509861E-04
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  1.28710867144E-02  1.33196516989E-02  1.37837960253E-02  1.42640609274E-02
  1.47610065168E-02  1.52752124474E-02  1.58072786040E-02  1.63578258150E-02
  1.69274965915E-02  1.75169558922E-02  1.81268919165E-02  1.87580169252E-02
  1.94110680923E-02  2.00868083861E-02  2.07860274829E-02  2.15095427134E-02
  2.22582000442E-02  2.30328750938E-02  2.38344741860E-02  2.46639354421E-02
  2.55222299120E-02  2.64103627473E-02  2.73293744166E-02  2.82803419656E-02
  2.92643803237E-02  3.02826436573E-02  3.13363267741E-02  3.24266665783E-02
  3.35549435792E-02  3.47224834560E-02  3.59306586797E-02  3.71808901954E-02
  3.84746491662E-02  3.98134587824E-02  4.11988961371E-02  4.26325941719E-02
  4.41162436943E-02  4.56515954708E-02  4.72404623974E-02  4.88847217512E-02
  5.05863175256E-02  5.23472628534E-02  5.41696425195E-02  5.60556155680E-02
  5.80074180068E-02  6.00273656132E-02  6.21178568446E-02  6.42813758577E-02
  6.65204956416E-02  6.88378812675E-02  7.12362932598E-02  7.37185910940E-02
  7.62877368246E-02  7.89467988495E-02  8.16989558133E-02  8.45475006579E-02
  8.74958448223E-02  9.05475225992E-02  9.37061956527E-02  9.69756577032E-02
  1.00359839385E-01  1.03862813283E-01  1.07488799151E-01  1.11242169325E-01
  1.15127454331E-01  1.19149348690E-01  1.23312716942E-01  1.27622599876E-01
  1.32084220985E-01  1.36702993146E-01  1.41484525534E-01  1.46434630774E-01
  1.51559332339E-01  1.56864872194E-01  1.62357718698E-01  1.68044574764E-01
  1.73932386284E-01  1.80028350821E-01  1.86339926570E-01  1.92874841597E-01
  1.99641103345E-01  2.06647008426E-01  2.13901152675E-01  2.21412441493E-01
  2.29190100442E-01  2.37243686124E-01  2.45583097301E-01  2.54218586280E-01
  2.63160770522E-01  2.72420644493E-01  2.82009591704E-01  2.91939396958E-01
  3.02222258747E-01  3.12870801794E-01  3.23898089699E-01  3.35317637654E-01
  3.47143425177E-01  3.59389908837E-01  3.72072034886E-01  3.85205251764E-01
  3.98805522386E-01  4.12889336149E-01  4.27473720552E-01  4.42576252353E-01
  4.58215068138E-01  4.74408874182E-01  4.91176955478E-01  5.08539183778E-01
  5.26516024474E-01  5.45128542169E-01  5.64398404701E-01  5.84347885442E-01
  6.04999863610E-01  6.26377822352E-01  6.48505844315E-01  6.71408604403E-01
  6.95111359391E-01  7.19639934049E-01  7.45020703383E-01  7.71280570594E-01
  7.98446940317E-01  8.26547686656E-01  8.55611115530E-01  8.85665920787E-01
  9.16741133522E-01  9.48866064001E-01  9.82070235561E-01  1.01638330982E+00
  1.05183500250E+00  1.08845498915E+00  1.12627280004E+00  1.16531770334E+00
  1.20561857598E+00  1.24720376119E+00  1.29010091200E+00  1.33433681988E+00
  1.37993722760E+00  1.42692662561E+00  1.47532803105E+00  1.52516274872E+00
  1.57645011323E+00  1.62920721168E+00  1.68344858636E+00  1.73918591694E+00
  1.79642768187E+00  1.85517879864E+00  1.91544024305E+00  1.97720864758E+00
  2.04047587917E+00  2.10522859722E+00  2.17144779275E+00  2.23910830996E+00
  2.30817835198E+00  2.37861897301E+00  2.45038355937E+00  2.52341730278E+00
  2.59765666964E+00  2.67302887081E+00  2.74945133713E+00  2.82683120666E+00
  2.90506483077E+00  2.98403730678E+00  3.06362204632E+00  3.14368038949E+00
  3.22406127617E+00  3.30460098725E+00  3.38512296995E+00  3.46543776271E+00
  3.54534303705E+00  3.62462377511E+00  3.70305260322E+00  3.78039030367E+00
  3.85638652803E+00  3.93078073679E+00  4.00330339099E+00  4.07367742195E+00
  4.14162000474E+00  4.20684465965E+00  4.26906370313E+00  4.32799106438E+00
  4.38334547646E+00  4.43485403909E+00  4.48225613459E+00  4.52530765593E+00
  4.56378547577E+00  4.59749204485E+00  4.62625995486E+00  4.64995623059E+00
  4.66848602596E+00  4.68179528173E+00  4.68987175423E+00  4.69274363672E+00
  4.69047475969E+00  4.68315506430E+00  4.67088468565E+00  4.65375097569E+00
  4.63180746694E+00  4.60511297386E+00  4.57374053665E+00  4.53777800951E+00
  4.49732760862E+00  4.45250537981E+00  4.40344059844E+00  4.35027509791E+00
  4.29316254084E+00  4.23226762980E+00  4.16776527284E+00  4.09983970112E+00
  4.02868355417E+00  3.95449693029E+00  3.87748641709E+00  3.79786409908E+00
  3.71584655574E+00  3.63165384547E+00  3.54550848535E+00  3.45763447807E+00
  3.36825669753E+00  3.27759856257E+00  3.18588260574E+00  3.09332905546E+00
  3.00015497522E+00  2.90657344127E+00  2.81279276795E+00  2.71901577937E+00
  2.62543913437E+00  2.53225270375E+00  2.43963900459E+00  2.34777269055E+00
  2.25682010127E+00  2.16693886961E+00  2.07827758800E+00  1.99097553265E+00
  1.90516244533E+00  1.82095837139E+00  1.73847355220E+00  1.65780837085E+00
  1.57905334797E+00  1.50228918664E+00  1.42758686219E+00  1.35500775607E+00
  1.28460382882E+00  1.21641783151E+00  1.15048355029E+00  1.08682608353E+00
  1.02546214605E+00  9.66400400258E-01  9.09641808530E-01  8.55180007030E-01
  8.03001695458E-01  7.53087042986E-01  7.05410105263E-01  6.59939252737E-01
  6.16637605442E-01  5.75463474449E-01  5.36370805316E-01  4.99309623570E-01
  4.64226477695E-01  4.31064879399E-01  3.99765736785E-01  3.70267779921E-01
  3.42507974643E-01  3.16421923918E-01  2.91944252925E-01  2.69008977173E-01
  2.47549850326E-01  2.27500691222E-01  2.08795687450E-01  1.91369675306E-01
  1.75158394300E-01  1.60098716516E-01  1.46128849813E-01  1.33188515700E-01
  1.21219101665E-01  1.10163789268E-01  9.99676584711E-02  9.05777698800E-02
  8.19432259161E-02  7.40152128348E-02  6.67470249461E-02  6.00940730641E-02
  5.40138787000E-02  4.84660559805E-02  4.34122828114E-02  3.88162630962E-02
  3.46436814049E-02  3.08621516391E-02  2.74411608734E-02  2.43520096053E-02
  2.15677493302E-02  1.90631183534E-02  1.68144764883E-02  1.47997392625E-02
  1.29983120466E-02  1.13910244923E-02  9.96006551869E-03  8.68891906600E-03
  7.56230074076E-03  6.56609547437E-03  5.68729626042E-03  4.91394404747E-03
  4.23506883740E-03  3.64063205615E-03  3.12147025503E-03  2.66924021713E-03
  2.27636554193E-03  1.93598479347E-03  1.64190129571E-03  1.38853466423E-03
  1.17087415830E-03  9.84433935425E-04  8.25210280660E-04  6.89640875040E-04
  5.74566153719E-04  4.77192791952E-04  3.95059341359E-04  3.26004024067E-04
  2.68134676370E-04  2.19800818565E-04  1.79567812899E-04  1.46193058201E-04
  1.18604157422E-04  9.58789836768E-05  7.72275611678E-05  6.19756699953E-05
  4.95500780756E-05  3.94652993424E-05  3.13117749254E-05  2.47453730439E-05
  1.94781037465E-05  1.52699462702E-05  1.19216894860E-05  9.26868951122E-06
  7.17545291725E-06  5.53095889598E-06  4.24463911089E-06  3.24293960922E-06
  2.46639497961E-06  1.86715078921E-06  1.40687612464E-06  1.05501370760E-06
  7.87320487806E-07  5.84656777746E-07  4.31986844492E-07  3.17558384141E-07
  2.32232456981E-07  1.68939245969E-07  1.22238415635E-07  8.79660202459E-08
  6.29523639829E-08  4.47979379967E-08  3.16964837233E-08  2.22960828225E-08
  1.55907460284E-08  1.08363119919E-08  7.48560176204E-09  5.13872880239E-09
  3.50526001793E-09  2.37557813388E-09  1.59937166224E-09  1.06955540204E-09
  7.10343178425E-10  4.68460531089E-10  3.06713927747E-10  1.99317314524E-10
  1.28519797439E-10  8.21896913460E-11  5.20963512425E-11  3.26973158072E-11
  2.02886109326E-11  1.24140482356E-11  7.45780003839E-12  4.36566258972E-12
  2.45599163840E-12  1.29268811061E-12  6.00903473935E-13  2.12167476009E-13
  3.00889518926E-14  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
</PP_RHOATOM>

;
.
37 2/aiida.out cc94a45f4b874550521a6fc452d3f7ca
d59f527f4452ffc46eb6ba5a8c11fd046758cacd ? output
;
     Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 1:29 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     K-points division:     npool     =       8
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  2.1229 (a.u.) for type    1
     new r_m :   0.2063 (alat units)  1.5011 (a.u.) for type    2
     new r_m :   0.2063 (alat units)  1.5011 (a.u.) for type    3


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
     nstep                     =           50


     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Bi           0.500
        Ga           0.500
        O            0.100

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    40  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          6.59 Mb     (  216000,   2)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.73 Mb     (   95769)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.031830
     Check: negative starting charge=(component2):   -0.010601

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  3.310E-02 1.103E-02
     Starting wfc are   33 randomized atomic wfcs

     total cpu time spent up to now is       13.1 secs

     per-process dynamical memory:    83.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.9

     negative rho (up, down):  2.897E-02 1.773E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.5124    magn:    2.3425    constr:    0.0000
     atom:    2    charge:   13.0348    magn:    5.2492    constr:    0.0000
     atom:    3    charge:    5.7363    magn:    0.2782    constr:    0.0000
     atom:    4    charge:    5.7363    magn:    0.2782    constr:    0.0000
     atom:    5    charge:    5.7363    magn:    0.2782    constr:    0.0000

     total cpu time spent up to now is       19.7 secs

     total energy              =    -674.03455065 Ry
     Harris-Foulkes estimate   =    -697.47391874 Ry
     estimated scf accuracy    <      29.75274345 Ry

     total magnetization       =     6.01 Bohr mag/cell
     absolute magnetization    =     6.03 Bohr mag/cell

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.7

     negative rho (up, down):  2.635E-02 1.802E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.0680    magn:    1.7692    constr:    0.0000
     atom:    2    charge:   14.9689    magn:    4.1080    constr:    0.0000
     atom:    3    charge:    5.1720    magn:    0.2461    constr:    0.0000
     atom:    4    charge:    5.1720    magn:    0.2461    constr:    0.0000
     atom:    5    charge:    5.1720    magn:    0.2461    constr:    0.0000

     total cpu time spent up to now is       27.1 secs

     total energy              =    -691.27745761 Ry
     Harris-Foulkes estimate   =    -724.64847117 Ry
     estimated scf accuracy    <      80.05311362 Ry

     total magnetization       =     1.83 Bohr mag/cell
     absolute magnetization    =     3.74 Bohr mag/cell

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.5

     negative rho (up, down):  2.470E-02 1.824E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.9045    magn:    1.3574    constr:    0.0000
     atom:    2    charge:   15.2038    magn:    3.1438    constr:    0.0000
     atom:    3    charge:    5.2882    magn:    0.1793    constr:    0.0000
     atom:    4    charge:    5.2882    magn:    0.1793    constr:    0.0000
     atom:    5    charge:    5.2882    magn:    0.1793    constr:    0.0000

     total cpu time spent up to now is       33.9 secs

     total energy              =    -697.69345706 Ry
     Harris-Foulkes estimate   =    -698.29433237 Ry
     estimated scf accuracy    <       4.97595263 Ry

     total magnetization       =     0.08 Bohr mag/cell
     absolute magnetization    =     0.27 Bohr mag/cell

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.57E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.112E-02 1.954E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.7389    magn:    0.2513    constr:    0.0000
     atom:    2    charge:   15.8223    magn:    0.5543    constr:    0.0000
     atom:    3    charge:    5.2388    magn:   -0.0049    constr:    0.0000
     atom:    4    charge:    5.2388    magn:   -0.0049    constr:    0.0000
     atom:    5    charge:    5.2388    magn:   -0.0049    constr:    0.0000

     total cpu time spent up to now is       40.2 secs

     total energy              =    -696.99775266 Ry
     Harris-Foulkes estimate   =    -697.76655024 Ry
     estimated scf accuracy    <       2.72148412 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     0.23 Bohr mag/cell

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-03,  avg # of iterations =  3.0

     negative rho (up, down):  1.978E-02 1.966E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6039    magn:   -0.0519    constr:    0.0000
     atom:    2    charge:   15.9834    magn:   -0.1420    constr:    0.0000
     atom:    3    charge:    5.3316    magn:   -0.0357    constr:    0.0000
     atom:    4    charge:    5.3316    magn:   -0.0357    constr:    0.0000
     atom:    5    charge:    5.3316    magn:   -0.0357    constr:    0.0000

     total cpu time spent up to now is       46.7 secs

     total energy              =    -697.19815051 Ry
     Harris-Foulkes estimate   =    -697.30553236 Ry
     estimated scf accuracy    <       0.20520506 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.07 Bohr mag/cell

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.95E-04,  avg # of iterations =  3.9

     negative rho (up, down):  2.030E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6766    magn:   -0.0100    constr:    0.0000
     atom:    2    charge:   15.9490    magn:   -0.0304    constr:    0.0000
     atom:    3    charge:    5.2803    magn:   -0.0065    constr:    0.0000
     atom:    4    charge:    5.2803    magn:   -0.0065    constr:    0.0000
     atom:    5    charge:    5.2803    magn:   -0.0065    constr:    0.0000

     total cpu time spent up to now is       53.4 secs

     total energy              =    -697.24498297 Ry
     Harris-Foulkes estimate   =    -697.27083643 Ry
     estimated scf accuracy    <       0.05211131 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-04,  avg # of iterations =  2.6

     negative rho (up, down):  2.027E-02 2.020E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6612    magn:   -0.0002    constr:    0.0000
     atom:    2    charge:   15.9450    magn:   -0.0050    constr:    0.0000
     atom:    3    charge:    5.2966    magn:   -0.0037    constr:    0.0000
     atom:    4    charge:    5.2966    magn:   -0.0037    constr:    0.0000
     atom:    5    charge:    5.2966    magn:   -0.0037    constr:    0.0000

     total cpu time spent up to now is       60.0 secs

     total energy              =    -697.25681964 Ry
     Harris-Foulkes estimate   =    -697.25975670 Ry
     estimated scf accuracy    <       0.00737669 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-05,  avg # of iterations =  2.8

     negative rho (up, down):  2.027E-02 2.023E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6597    magn:    0.0014    constr:    0.0000
     atom:    2    charge:   15.9449    magn:    0.0016    constr:    0.0000
     atom:    3    charge:    5.2976    magn:   -0.0009    constr:    0.0000
     atom:    4    charge:    5.2976    magn:   -0.0009    constr:    0.0000
     atom:    5    charge:    5.2976    magn:   -0.0009    constr:    0.0000

     total cpu time spent up to now is       66.4 secs

     total energy              =    -697.25797549 Ry
     Harris-Foulkes estimate   =    -697.25799670 Ry
     estimated scf accuracy    <       0.00007950 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  3.5

     negative rho (up, down):  2.026E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6593    magn:    0.0008    constr:    0.0000
     atom:    2    charge:   15.9454    magn:    0.0008    constr:    0.0000
     atom:    3    charge:    5.2976    magn:   -0.0005    constr:    0.0000
     atom:    4    charge:    5.2976    magn:   -0.0005    constr:    0.0000
     atom:    5    charge:    5.2976    magn:   -0.0005    constr:    0.0000

     total cpu time spent up to now is       73.2 secs

     total energy              =    -697.25800180 Ry
     Harris-Foulkes estimate   =    -697.25800268 Ry
     estimated scf accuracy    <       0.00000688 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-08,  avg # of iterations =  2.1

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0002    constr:    0.0000
     atom:    2    charge:   15.9459    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0002    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0002    constr:    0.0000

     total cpu time spent up to now is       79.6 secs

     total energy              =    -697.25799990 Ry
     Harris-Foulkes estimate   =    -697.25800223 Ry
     estimated scf accuracy    <       0.00000446 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.58E-09,  avg # of iterations =  2.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0001    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       86.0 secs

     total energy              =    -697.25800092 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-10,  avg # of iterations =  3.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6588    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       92.6 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-11,  avg # of iterations =  2.2

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6588    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       99.1 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-13,  avg # of iterations =  3.6

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      105.8 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5451

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4113  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7164  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2755   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9988  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9254
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0687   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8141  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1821  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6118  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8128  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4113  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1002  11.6952  11.6952
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8385  11.8385  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          6.6E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01672924 Ry
     hartree contribution      =     235.55854396 Ry
     xc contribution           =    -133.92969838 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  2.025E-02 2.025E-02
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  2.025E-02 2.025E-02
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.38
   0.00000261   0.00000000   0.00000000          0.38      0.00      0.00
   0.00000000   0.00000261   0.00000000          0.00      0.38      0.00
   0.00000000   0.00000000   0.00000261          0.00      0.00      0.38

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15552.99      0.00      0.00
                                0.00  15552.99      0.00
                                0.00      0.00  15552.99

     hartree stress (kbar)  29958.71      0.00      0.00
                                0.00  29958.71      0.00
                                0.00      0.00  29958.71

     exc-cor stress (kbar)   9916.45      0.00     -0.00
                                0.00   9916.45      0.00
                               -0.00      0.00   9916.45

     corecor stress (kbar) -21349.86      0.00     -0.00
                                0.00 -21349.86     -0.00
                               -0.00     -0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     BFGS Geometry Optimization

     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -697.2580009359 Ry
Begin final coordinates
     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743661   1.925743661   1.925743661
O        1.925743661   1.925743661   0.000000000
O        1.925743661   0.000000000   1.925743661
O        0.000000000   1.925743661   1.925743661
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 
     Generating pointlists ...


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)

     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Bi           0.500
        Ga           0.500
        O            0.100

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    40  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          6.59 Mb     (  216000,   2)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.01 Mb     (     674)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.031830
     Check: negative starting charge=(component2):   -0.010601

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  3.310E-02 1.103E-02
     Starting wfc are   33 randomized atomic wfcs

     Writing output data file aiida.save

     total cpu time spent up to now is      157.3 secs

     per-process dynamical memory:    79.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.3

     negative rho (up, down):  2.933E-02 1.769E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.5104    magn:    2.3444    constr:    0.0000
     atom:    2    charge:   13.0340    magn:    5.2493    constr:    0.0000
     atom:    3    charge:    5.7347    magn:    0.2780    constr:    0.0000
     atom:    4    charge:    5.7347    magn:    0.2780    constr:    0.0000
     atom:    5    charge:    5.7347    magn:    0.2780    constr:    0.0000

     total cpu time spent up to now is      165.8 secs

     total energy              =    -674.04161664 Ry
     Harris-Foulkes estimate   =    -697.48116812 Ry
     estimated scf accuracy    <      29.74969266 Ry

     total magnetization       =     6.01 Bohr mag/cell
     absolute magnetization    =     6.03 Bohr mag/cell

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.3

     negative rho (up, down):  2.626E-02 1.801E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.0174    magn:    1.6837    constr:    0.0000
     atom:    2    charge:   14.9924    magn:    3.7421    constr:    0.0000
     atom:    3    charge:    5.1431    magn:    0.2404    constr:    0.0000
     atom:    4    charge:    5.1431    magn:    0.2404    constr:    0.0000
     atom:    5    charge:    5.1431    magn:    0.2404    constr:    0.0000

     total cpu time spent up to now is      172.7 secs

     total energy              =    -693.42549792 Ry
     Harris-Foulkes estimate   =    -716.45995849 Ry
     estimated scf accuracy    <      51.43183645 Ry

     total magnetization       =     1.11 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.2

     negative rho (up, down):  2.430E-02 1.830E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.8479    magn:    1.1956    constr:    0.0000
     atom:    2    charge:   15.2376    magn:    2.6749    constr:    0.0000
     atom:    3    charge:    5.3555    magn:    0.1557    constr:    0.0000
     atom:    4    charge:    5.3555    magn:    0.1557    constr:    0.0000
     atom:    5    charge:    5.3555    magn:    0.1557    constr:    0.0000

     total cpu time spent up to now is      179.4 secs

     total energy              =    -697.73703249 Ry
     Harris-Foulkes estimate   =    -699.36195339 Ry
     estimated scf accuracy    <       6.23296077 Ry

     total magnetization       =     0.08 Bohr mag/cell
     absolute magnetization    =     0.23 Bohr mag/cell

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.2

     negative rho (up, down):  2.057E-02 1.973E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.7233    magn:    0.0695    constr:    0.0000
     atom:    2    charge:   15.8796    magn:    0.1828    constr:    0.0000
     atom:    3    charge:    5.3074    magn:   -0.0389    constr:    0.0000
     atom:    4    charge:    5.3074    magn:   -0.0389    constr:    0.0000
     atom:    5    charge:    5.3074    magn:   -0.0389    constr:    0.0000

     total cpu time spent up to now is      185.6 secs

     total energy              =    -696.59129648 Ry
     Harris-Foulkes estimate   =    -697.99413663 Ry
     estimated scf accuracy    <       2.71982274 Ry

     total magnetization       =     0.03 Bohr mag/cell
     absolute magnetization    =     0.19 Bohr mag/cell

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-03,  avg # of iterations =  3.1

     negative rho (up, down):  1.945E-02 1.990E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.5899    magn:   -0.1713    constr:    0.0000
     atom:    2    charge:   16.0196    magn:   -0.3639    constr:    0.0000
     atom:    3    charge:    5.3459    magn:   -0.0590    constr:    0.0000
     atom:    4    charge:    5.3459    magn:   -0.0590    constr:    0.0000
     atom:    5    charge:    5.3459    magn:   -0.0590    constr:    0.0000

     total cpu time spent up to now is      192.2 secs

     total energy              =    -697.33368049 Ry
     Harris-Foulkes estimate   =    -697.39835911 Ry
     estimated scf accuracy    <       0.39152905 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.06 Bohr mag/cell

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.53E-04,  avg # of iterations =  3.0

     negative rho (up, down):  2.039E-02 2.039E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6769    magn:   -0.0200    constr:    0.0000
     atom:    2    charge:   15.9276    magn:   -0.0450    constr:    0.0000
     atom:    3    charge:    5.2819    magn:   -0.0084    constr:    0.0000
     atom:    4    charge:    5.2819    magn:   -0.0084    constr:    0.0000
     atom:    5    charge:    5.2819    magn:   -0.0084    constr:    0.0000

     total cpu time spent up to now is      198.5 secs

     total energy              =    -697.16228636 Ry
     Harris-Foulkes estimate   =    -697.36450016 Ry
     estimated scf accuracy    <       0.32825437 Ry

     total magnetization       =    -0.01 Bohr mag/cell
     absolute magnetization    =     0.05 Bohr mag/cell

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.31E-04,  avg # of iterations =  2.3

     negative rho (up, down):  2.032E-02 2.021E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6615    magn:    0.0052    constr:    0.0000
     atom:    2    charge:   15.9323    magn:    0.0115    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0044    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0044    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0044    constr:    0.0000

     total cpu time spent up to now is      204.8 secs

     total energy              =    -697.25580441 Ry
     Harris-Foulkes estimate   =    -697.26284391 Ry
     estimated scf accuracy    <       0.01460158 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.81E-05,  avg # of iterations =  2.9

     negative rho (up, down):  2.031E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6605    magn:    0.0053    constr:    0.0000
     atom:    2    charge:   15.9417    magn:    0.0109    constr:    0.0000
     atom:    3    charge:    5.2984    magn:   -0.0009    constr:    0.0000
     atom:    4    charge:    5.2984    magn:   -0.0009    constr:    0.0000
     atom:    5    charge:    5.2984    magn:   -0.0009    constr:    0.0000

     total cpu time spent up to now is      211.3 secs

     total energy              =    -697.25791065 Ry
     Harris-Foulkes estimate   =    -697.25814010 Ry
     estimated scf accuracy    <       0.00051771 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.96E-07,  avg # of iterations =  4.4

     negative rho (up, down):  2.027E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6591    magn:    0.0004    constr:    0.0000
     atom:    2    charge:   15.9455    magn:    0.0003    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0007    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0007    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0007    constr:    0.0000

     total cpu time spent up to now is      217.9 secs

     total energy              =    -697.25798871 Ry
     Harris-Foulkes estimate   =    -697.25801848 Ry
     estimated scf accuracy    <       0.00006286 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9459    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0002    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0002    constr:    0.0000

     total cpu time spent up to now is      224.4 secs

     total energy              =    -697.25800072 Ry
     Harris-Foulkes estimate   =    -697.25800086 Ry
     estimated scf accuracy    <       0.00000057 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-09,  avg # of iterations =  3.3

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0001    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0001    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is      231.1 secs

     total energy              =    -697.25800090 Ry
     Harris-Foulkes estimate   =    -697.25800101 Ry
     estimated scf accuracy    <       0.00000020 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-10,  avg # of iterations =  2.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6588    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      237.4 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-11,  avg # of iterations =  3.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      244.0 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          7.9E-10 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-12,  avg # of iterations =  2.5

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      250.4 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  22.2593

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5112 -79.5112 -10.5070 -10.4784 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4379
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5243  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4605 -10.4563 -10.4432
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2482  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5110 -79.5110 -10.4964 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1976
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5111 -10.5082 -10.4807 -10.4596 -10.4538 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5624  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9719  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2244  -0.2033   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2459   0.0345
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3694  -0.2674  -0.2471  -0.0315
     2.2047   5.1725   7.9138   8.1441   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4112  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2866  -0.2866
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3118  -0.2880
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5558  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5168 -10.5009 -10.5009 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5112 -79.5112 -10.5070 -10.4784 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4379
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2755   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9988  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2340  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4605 -10.4563 -10.4432
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2482  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9254
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5786

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5110 -79.5110 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1976
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5111 -10.5082 -10.4807 -10.4596 -10.4538 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5624  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2357  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1821  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2244  -0.2033   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6118  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2459   0.0345
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3694  -0.2674  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8128  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4112  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2866  -0.2866
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3118  -0.2880
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5558  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5168 -10.5009 -10.5009 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1003  11.6952  11.6952
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01670201 Ry
     hartree contribution      =     235.55851306 Ry
     xc contribution           =    -133.92969472 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  2.025E-02 2.025E-02
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  2.025E-02 2.025E-02
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.34
   0.00000231   0.00000000   0.00000000          0.34      0.00      0.00
   0.00000000   0.00000231   0.00000000          0.00      0.34      0.00
   0.00000000   0.00000000   0.00000231          0.00      0.00      0.34

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15552.95      0.00      0.00
                                0.00  15552.95      0.00
                                0.00      0.00  15552.95

     hartree stress (kbar)  29958.71      0.00      0.00
                                0.00  29958.71     -0.00
                                0.00     -0.00  29958.71

     exc-cor stress (kbar)   9916.45      0.00      0.00
                                0.00   9916.45      0.00
                                0.00      0.00   9916.45

     corecor stress (kbar) -21349.86     -0.00      0.00
                               -0.00 -21349.86      0.00
                                0.00      0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file aiida.save
 
     init_run     :     17.92s CPU     18.08s WALL (       2 calls)
     electrons    :    184.40s CPU    186.04s WALL (       2 calls)
     forces       :     20.93s CPU     21.04s WALL (       2 calls)
     stress       :     53.02s CPU     53.37s WALL (       2 calls)

     Called by init_run:
     wfcinit      :      0.93s CPU      0.94s WALL (       2 calls)
     potinit      :      2.84s CPU      2.89s WALL (       2 calls)

     Called by electrons:
     c_bands      :     41.80s CPU     42.17s WALL (      28 calls)
     sum_band     :     67.95s CPU     68.50s WALL (      28 calls)
     v_of_rho     :     12.32s CPU     12.51s WALL (      30 calls)
     v_h          :      0.44s CPU      0.44s WALL (      30 calls)
     v_xc         :     13.29s CPU     13.51s WALL (      34 calls)
     newd         :     63.83s CPU     64.21s WALL (      30 calls)
     mix_rho      :      1.84s CPU      1.86s WALL (      28 calls)

     Called by c_bands:
     init_us_2    :      0.84s CPU      0.85s WALL (     310 calls)
     cegterg      :     36.53s CPU     36.81s WALL (     140 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.01s WALL (     140 calls)
     addusdens    :     57.20s CPU     57.67s WALL (      28 calls)

     Called by *egterg:
     h_psi        :     28.40s CPU     28.65s WALL (     616 calls)
     s_psi        :      1.50s CPU      1.53s WALL (     616 calls)
     g_psi        :      0.27s CPU      0.25s WALL (     466 calls)
     cdiaghg      :      1.22s CPU      1.24s WALL (     606 calls)
     cegterg:over :      1.90s CPU      1.88s WALL (     466 calls)
     cegterg:upda :      1.54s CPU      1.54s WALL (     466 calls)
     cegterg:last :      0.66s CPU      0.66s WALL (     146 calls)

     Called by h_psi:
     h_psi:vloc   :     25.25s CPU     25.36s WALL (     616 calls)
     h_psi:vnl    :      2.93s CPU      3.08s WALL (     616 calls)
     add_vuspsi   :      1.57s CPU      1.61s WALL (     616 calls)

     General routines
     calbec       :      1.97s CPU      2.04s WALL (     776 calls)
     fft          :      6.90s CPU      6.97s WALL (     998 calls)
     ffts         :      0.08s CPU      0.13s WALL (     116 calls)
     fftw         :     22.60s CPU     22.85s WALL (   28376 calls)
     interpolate  :      1.10s CPU      1.13s WALL (     116 calls)
 
     Parallel routines
     fft_scatter  :      3.57s CPU      3.71s WALL (   29490 calls)
 
     PWSCF        :  4m36.87s CPU     4m41.74s WALL

 
   This run was terminated on:  19: 6:11  27Oct2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2915891 resources: utime ~2236s, stime ~11s, Rss ~167268, inblocks ~223843, outblocks ~227806

;
.
38 2/data-file.xml 54357b1723bc1c369388c5d2f263ef79
056a008e79d63e603f29267c6764364b00d0505e ? output
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  </HEADER>
  <CONTROL>
    <PP_CHECK_FLAG type="logical" size="1">
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    <LKPOINT_DIR type="logical" size="1">
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    </BRAVAIS_LATTICE>
    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
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    <NUMBER_OF_SPECIES type="integer" size="1">
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    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
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    <PSEUDO_DIR type="character" size="1" len="9">
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    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
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    </NUMBER_OF_BRAVAIS_SYMMETRIES>
    <INVERSION_SYMMETRY type="logical" size="1">
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    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
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    </SYMM.41>
    <SYMM.42>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0         -1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.42>
    <SYMM.43>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0          1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.43>
    <SYMM.44>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0          1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.44>
    <SYMM.45>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
        -1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.45>
    <SYMM.46>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.46>
    <SYMM.47>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.47>
    <SYMM.48>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.48>
  </SYMMETRIES>
  <ELECTRIC_FIELD>
    <HAS_ELECTRIC_FIELD type="logical" size="1">
F
    </HAS_ELECTRIC_FIELD>
    <HAS_DIPOLE_CORRECTION type="logical" size="1">
F
    </HAS_DIPOLE_CORRECTION>
    <FIELD_DIRECTION type="integer" size="1">
         1
    </FIELD_DIRECTION>
    <MAXIMUM_POSITION type="real" size="1">
 5.000000000000000E-001
    </MAXIMUM_POSITION>
    <INVERSE_REGION type="real" size="1">
 1.000000000000000E-001
    </INVERSE_REGION>
    <FIELD_AMPLITUDE type="real" size="1">
 0.000000000000000E+000
    </FIELD_AMPLITUDE>
  </ELECTRIC_FIELD>
  <PLANE_WAVES>
    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
    <WFC_CUTOFF type="real" size="1">
 3.000000000000000E+001
    </WFC_CUTOFF>
    <RHO_CUTOFF type="real" size="1">
 3.000000000000000E+002
    </RHO_CUTOFF>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <GAMMA_ONLY type="logical" size="1">
F
    </GAMMA_ONLY>
    <FFT_GRID nr1="60" nr2="60" nr3="60"/>
    <GVECT_NUMBER type="integer" size="1">
     95769
    </GVECT_NUMBER>
    <SMOOTH_FFT_GRID nr1s="36" nr2s="36" nr3s="36"/>
    <SMOOTH_GVECT_NUMBER type="integer" size="1">
     24207
    </SMOOTH_GVECT_NUMBER>
    <G-VECTORS iotk_link="./gvectors.dat">
      <!--This is a link to the file indicated in the iotk_link attribute-->
    </G-VECTORS>
    <SMALLBOX_FFT_GRID nr1b="60" nr2b="60" nr3b="60"/>
  </PLANE_WAVES>
  <SPIN>
    <LSDA type="logical" size="1">
T
    </LSDA>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <SPIN-ORBIT_CALCULATION type="logical" size="1">
F
    </SPIN-ORBIT_CALCULATION>
    <SPIN-ORBIT_DOMAG type="logical" size="1">
F
    </SPIN-ORBIT_DOMAG>
  </SPIN>
  <MAGNETIZATION_INIT>
    <CONSTRAINT_MAG type="integer" size="1">
         0
    </CONSTRAINT_MAG>
    <NUMBER_OF_SPECIES type="integer" size="1">
         3
    </NUMBER_OF_SPECIES>
    <SPECIE.1>
      <STARTING_MAGNETIZATION type="real" size="1">
 5.000000000000000E-001
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.1>
    <SPECIE.2>
      <STARTING_MAGNETIZATION type="real" size="1">
 5.000000000000000E-001
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.2>
    <SPECIE.3>
      <STARTING_MAGNETIZATION type="real" size="1">
 1.000000000000000E-001
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.3>
    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>
  </MAGNETIZATION_INIT>
  <EXCHANGE_CORRELATION>
    <DFT type="character" size="1" len="20">
SLA  PW   PSX  PSC  
    </DFT>
  </EXCHANGE_CORRELATION>
  <OCCUPATIONS>
    <SMEARING_METHOD type="logical" size="1">
T
    </SMEARING_METHOD>
    <SMEARING_TYPE type="integer" size="1">
         0
    </SMEARING_TYPE>
    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
 1.000000000000000E-002
    </SMEARING_PARAMETER>
    <TETRAHEDRON_METHOD type="logical" size="1">
F
    </TETRAHEDRON_METHOD>
    <FIXED_OCCUPATIONS type="logical" size="1">
F
    </FIXED_OCCUPATIONS>
  </OCCUPATIONS>
  <BRILLOUIN_ZONE>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <MONKHORST_PACK_GRID nk1="6" nk2="6" nk3="6"/>
    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="4.629629629629629E-003"/>
    <K-POINT.2 XYZ="0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.4 XYZ="0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001" WEIGHT="1.388888888888888E-002"/>
    <K-POINT.5 XYZ="0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.6 XYZ="0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.7 XYZ="0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.8 XYZ="0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.9 XYZ="0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.10 XYZ="0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="1.388888888888888E-002"/>
    <K-POINT.11 XYZ="1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="3.703703703703703E-002"/>
    <K-POINT.12 XYZ="1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.13 XYZ="1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.14 XYZ="1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.15 XYZ="1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.16 XYZ="1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.17 XYZ="3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="3.703703703703703E-002"/>
    <K-POINT.18 XYZ="3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.19 XYZ="3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.20 XYZ="-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="4.629629629629629E-003"/>
    <STARTING_K-POINTS type="integer" size="1">
         0
    </STARTING_K-POINTS>
    <NORM-OF-Q type="real" size="1">
 0.000000000000000E+000
    </NORM-OF-Q>
  </BRILLOUIN_ZONE>
  <PARALLELISM>
    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
         1
    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
    <NUMBER_OF_PROCESSORS type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS>
    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_POOL>
    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_IMAGE>
    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
    <NUMBER_OF_PROCESSORS_PER_POT type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_POT>
    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
  </PARALLELISM>
  <CHARGE-DENSITY iotk_link="./charge-density.dat">
    <!--This is a link to the file indicated in the iotk_link attribute-->
  </CHARGE-DENSITY>
  <BAND_STRUCTURE_INFO>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
         2
    </NUMBER_OF_SPIN_COMPONENTS>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
        33
    </NUMBER_OF_ATOMIC_WFC>
    <NUMBER_OF_BANDS type="integer" size="1" UP="31" DW="31">
        31
    </NUMBER_OF_BANDS>
    <NUMBER_OF_ELECTRONS type="real" size="1" UP="26" DW="26">
 5.200000000000000E+001
    </NUMBER_OF_ELECTRONS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
    <FERMI_ENERGY type="real" size="1">
 4.674748816464916E-001
    </FERMI_ENERGY>
  </BAND_STRUCTURE_INFO>
  <EIGENVALUES>
    <K-POINT.1>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 4.629629629629629E-003
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00001/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00001/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.1>
    <K-POINT.2>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00002/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00002/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.2>
    <K-POINT.3>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00003/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00003/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.3>
    <K-POINT.4>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.388888888888888E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00004/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00004/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.4>
    <K-POINT.5>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00005/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00005/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.5>
    <K-POINT.6>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00006/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00006/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.6>
    <K-POINT.7>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00007/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00007/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.7>
    <K-POINT.8>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00008/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00008/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.8>
    <K-POINT.9>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00009/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00009/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.9>
    <K-POINT.10>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.388888888888888E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00010/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00010/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.10>
    <K-POINT.11>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 3.703703703703703E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00011/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00011/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.11>
    <K-POINT.12>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00012/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00012/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.12>
    <K-POINT.13>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00013/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00013/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.13>
    <K-POINT.14>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
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      <DATAFILE.1 iotk_link="./K00014/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00014/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.15>
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      <WEIGHT type="real" size="1">
 1.111111111111111E-001
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      <DATAFILE.1 iotk_link="./K00015/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00015/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.16>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00016/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00016/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.16>
    <K-POINT.17>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 3.703703703703703E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00017/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00017/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.17>
    <K-POINT.18>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00018/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00018/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.18>
    <K-POINT.19>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00019/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00019/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.19>
    <K-POINT.20>
      <K-POINT_COORDS type="real" size="3" columns="3">
-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 4.629629629629629E-003
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00020/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00020/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.20>
  </EIGENVALUES>
  <EIGENVECTORS>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <K-POINT.1>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00001/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00001/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.1>
    <K-POINT.2>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00002/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00002/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.2>
    <K-POINT.3>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00003/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00003/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.3>
    <K-POINT.4>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00004/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00004/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00004/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.4>
    <K-POINT.5>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3029
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      <GK-VECTORS iotk_link="./K00005/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00005/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00005/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.5>
    <K-POINT.6>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3022
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      <GK-VECTORS iotk_link="./K00006/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00006/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00006/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.6>
    <K-POINT.7>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3012
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00007/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00007/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00007/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.7>
    <K-POINT.8>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3003
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      <GK-VECTORS iotk_link="./K00008/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00008/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00008/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.8>
    <K-POINT.9>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00009/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00009/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00009/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
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    <K-POINT.10>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00010/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00010/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC.2 iotk_link="./K00010/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.11>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00011/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00011/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00011/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.11>
    <K-POINT.12>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3033
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00012/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00012/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00012/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.12>
    <K-POINT.13>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00013/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00013/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00013/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    </K-POINT.13>
    <K-POINT.14>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00014/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00014/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC.2 iotk_link="./K00014/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.15>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00015/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC.1 iotk_link="./K00015/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC.2 iotk_link="./K00015/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.16>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00016/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC.1 iotk_link="./K00016/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC.2 iotk_link="./K00016/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.17>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00017/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00017/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00017/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.17>
    <K-POINT.18>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3032
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00018/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00018/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00018/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.18>
    <K-POINT.19>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00019/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00019/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00019/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.19>
    <K-POINT.20>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3016
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00020/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00020/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00020/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.20>
  </EIGENVECTORS>
</Root>
 

;
.
39 aiida/data.json a2d6927326525b9b09a8b9a563f67387
3a9243bc4a3dde23af1c92c78f54cbfba38b4edb ? ?
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 1.946547215], "kind_name": "O"}], "cell": [[3.89309443, 0.0, 0.0], [0.0, 3=
.89309443, 0.0], [0.0, 0.0, 3.89309443]]}, "2772": {"retrieve_list": ["aiid=
a.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_schedu=
ler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"459982\", \"wallclock_tim=
e_seconds\": 401, \"title\": \"aiida-34268\", \"num_machines\": 1, \"job_st=
ate\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allo=
cated_machines_raw\": \"nid01519\", \"submission_time\": {\"date\": \"2014-=
10-27T18:39:26.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"=
detailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --format=
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nt,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Gro=
up,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVM=
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spended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D4=
59982'\\nReturn Code: 0\\n-------------------------------------------------=
------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|A=
veVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligibl=
e|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSi=
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31143|ch3|459982|aiida-34268||||||||||8|1|nid01519||36542|normal|1|8|00:00:=
13|00:01:44|104|18:39:26|COMPLETED|18:39:13|00:00:00|00:00.192|00:30:00|00:=
01.540|22892|mounet|00:01.348|\\n1|ch3|1134|00:00:00|0|8520K|77072K|daint||=
00:07:00|420||00:07:00|18:39:26|18:46:26|0:0|||459982.batch|batch|8520K|nid=
01519|0|77072K|nid01519|0|00:00:00|nid01519|0|1|1|nid01519|1||||1|INVALID|I=
NVALID||18:39:26|COMPLETED|18:39:26|00:00:00|00:00.192||00:01.540|||00:01.3=
48|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"459982\", \"R\", \"None\", \"dai=
nt04\", \"mounet\", \"1\", \"8\", \"nid01519\", \"normal\", \"30:00\", \"6:=
41\", \"2014-10-27T18:39:26\", \"aiida-34268\"], \"annotation\": \"None\", =
\"requested_wallclock_time_seconds\": 1800}", "job_id": "459982", "schedule=
r_state": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock_secon=
ds": 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_mach=
ine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/da=
int/mounet/aiida_run/80/e5/d869-d72b-46db-b211-fb536c1bf44f", "state": "FIN=
ISHED", "linkname_retrieved": "retrieved", "custom_scheduler_commands": "#S=
BATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastchec=
ktime": "2014-10-27T17:47:04.397795"}, "2908": {"cmdline": ["-nk", "8"]}, "=
2451": {"cmdline": ["-nk", "8"]}, "2450": {"mesh": [6, 6, 6], "offset": [0.=
0, 0.0, 0.0]}, "4187": {"element": "O", "md5": "501638753501ef6325af9037351=
f7734", "filename": "o_pbesol_v1.2.uspp.F.UPF"}, "1088": {"is_local": false=
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aedc-168078a92cdc"}, "3711": {"element": "Bi", "md5": "01a91c1ae91e747e8b24=
faa8aba71753", "filename": "bi_pbesol_v1.uspp.F.UPF"}, "2568": {"cmdline": =
["-nk", "8"]}, "3122": {"array|energy_accuracy": [2], "array|energy_xc": [2=
], "array|lattice_vectors_relax": [1, 3, 3], "array|energy_threshold": [2],=
 "array|energy_one_electron": [2], "array|energy_smearing": [2], "array|ato=
mic_positions_relax": [1, 5, 3], "array|fermi_energy": [2], "array|atomic_s=
pecies_name": [5], "array|forces": [2, 5, 3], "array|scf_iterations": [2], =
"array|energy_ewald": [2], "array|stress": [2, 3, 3], "array|energy_hartree=
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 {"array|kpoints": [20, 3], "array|weights": [20], "pbc3": true, "pbc2": tr=
ue, "pbc1": true, "cell": [[3.851487321, 0.0, 0.0], [0.0, 3.851487321, 0.0]=
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0, 0.0]}, "1961": {"array|energy_accuracy": [4], "array|energy_xc": [4], "a=
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ay|energy_one_electron": [4], "array|energy_smearing": [4], "array|atomic_p=
ositions_relax": [3, 5, 3], "array|fermi_energy": [4], "array|atomic_specie=
s_name": [5], "array|forces": [4, 5, 3], "array|scf_iterations": [4], "arra=
y|energy_ewald": [4], "array|stress": [4, 3, 3], "array|energy_hartree": [4=
], "array|energy": [4], "array|total_force": [4]}, "2567": {"CONTROL": {"ca=
lculation": "vc-relax", "restart_mode": "from_scratch", "max_seconds": 1710=
, "wf_collect": true}, "ELECTRONS": {"diagonalization": "david", "mixing_mo=
de": "plain", "mixing_beta": 0.7, "electron_maxstep": 50, "conv_thr": 1e-10=
}, "SYSTEM": {"nspin": 2, "ecutwfc": 60, "occupations": "smearing", "degaus=
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, "ecutrho": 600}}, "3125": {"kinds": [{"symbols": ["Bi"], "weights": [1.0]=
, "mass": 208.9804, "name": "Bi"}, {"symbols": ["Ga"], "mass": 69.723, "wei=
ghts": [1.0], "name": "Ga"}, {"symbols": ["O"], "mass": 15.9994, "weights":=
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, 1.9257436605], "kind_name": "O"}, {"position": [0.0, 1.9257436605, 1.9257=
436605], "kind_name": "O"}], "cell": [[3.851487321, 0.0, 0.0], [0.0, 3.8514=
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\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocat=
ed_machines_raw\": \"nid02500\", \"submission_time\": {\"date\": \"2014-10-=
27T19:01:24.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"det=
ailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --format=3D=
AllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,=
CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,=
JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSiz=
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rtition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspe=
nded,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D4600=
66'\\nReturn Code: 0\\n----------------------------------------------------=
---------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveV=
MSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|E=
nd|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|=
MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeL=
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art|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\=
n8|ch3|1134|||||daint||00:38:16|2296|0:0|00:04:47|18:57:35|19:06:11|0:0|311=
43|ch3|460066|aiida-35009||||||||||8|1|nid02500||36542|normal|1|8|00:03:49|=
00:30:32|1832|19:01:24|COMPLETED|18:57:35|00:00:00|00:00.164|00:30:00|00:01=
.640|22892|mounet|00:01.476|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint||00=
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2500|0|191504K|nid02500|0|00:00:00|nid02500|0|1|1|nid02500|1||||1|INVALID|I=
NVALID||19:01:24|COMPLETED|19:01:24|00:00:00|00:00.164||00:01.640|||00:01.4=
76|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460066\", \"R\", \"None\", \"dai=
nt05\", \"mounet\", \"1\", \"8\", \"nid02500\", \"normal\", \"30:00\", \"4:=
40\", \"2014-10-27T19:01:24\", \"aiida-35009\"], \"annotation\": \"None\", =
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r_state": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock_secon=
ds": 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_mach=
ine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/da=
int/mounet/aiida_run/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501", "state": "FIN=
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BATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastchec=
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"symmetry_number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"}=
, {"symmetry_number": 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev": "=
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0613922386, "energy_ewald_units": "eV", "number_of_species": 3, "energy_sme=
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88.08116561805, "total_force_units": "ev / angstrom", "number_of_k_points":=
 20, "energy_units": "eV", "energy_xc_units": "eV"}, "2909": {"mesh": [6, 6=
, 6], "offset": [0.0, 0.0, 0.0]}, "360": {"kinds": [{"symbols": ["Bi"], "we=
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57436605, 0.0, 1.9257436605], "kind_name": "O"}, {"position": [0.0, 1.92574=
36605, 1.9257436605], "kind_name": "O"}], "cell": [[3.851487321, 0.0, 0.0],=
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accuracy": [2], "array|energy_xc": [2], "array|lattice_vectors_relax": [1, =
3, 3], "array|energy_threshold": [2], "array|energy_one_electron": [2], "ar=
ray|energy_smearing": [2], "array|atomic_positions_relax": [1, 5, 3], "arra=
y|fermi_energy": [2], "array|atomic_species_name": [5], "array|forces": [2,=
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lute_magnetization": [2], "array|energy_hartree": [2], "array|energy": [2],=
 "array|total_magnetization": [2], "array|total_force": [2], "array|stress"=
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 {"symmetry_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev": "0=
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74 aiida/nodes/17/ . . ? ? . .
75 aiida/nodes/17/23/ . . ? ? . .
76 aiida/nodes/17/23/c880-64b0-4f42-9935-441ef3c932a9/ . . ? ? . .
77 aiida/nodes/17/23/c880-64b0-4f42-9935-441ef3c932a9/path/ . . ? ? . .
78 aiida/nodes/17/23/c880-64b0-4f42-9935-441ef3c932a9/path/kpoints.npy
711027c3c437d38a9166ab73007a3063 fc5af6410c6abc191d386617f8b9c0f12b168223 ? ?
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vwAAAAAAAAAAB7a355Upmz8EtrfnlSmrP4PIyW0wX7S/B7a355Upmz8EtrfnlSmrP4PIyW0wX7S/
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;
base64
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25385023346e5caf45e92181922d9948 05038add8388d9454937e6c04a0fb9b74cd1a9b1 ? ?
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HMdxvD8ax3Ecx3GsPxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9qI/GsdxHMdxrD8ax3Ec
x3GcP2gvob2E9nI/
;
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80 aiida/nodes/17/5a/ . . ? ? . .
81 aiida/nodes/17/5a/a817-752a-448a-b7d3-0c390abb2437/ . . ? ? . .
82 aiida/nodes/17/5a/a817-752a-448a-b7d3-0c390abb2437/path/ . . ? ? . .
83 aiida/nodes/24/ . . ? ? . .
84 aiida/nodes/24/01/ . . ? ? . .
85 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . .
86 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . .
87 aiida/nodes/28/ . . ? ? . .
88 aiida/nodes/28/6d/ . . ? ? . .
89 aiida/nodes/28/6d/4cd5-9bba-49d3-b10b-1cdd8e826d61/ . . ? ? . .
90 aiida/nodes/28/6d/4cd5-9bba-49d3-b10b-1cdd8e826d61/path/ . . ? ? . .
91
aiida/nodes/28/6d/4cd5-9bba-49d3-b10b-1cdd8e826d61/path/_scheduler-stderr.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
;
;
.
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aiida/nodes/28/6d/4cd5-9bba-49d3-b10b-1cdd8e826d61/path/_scheduler-stdout.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
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;
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93 aiida/nodes/28/6d/4cd5-9bba-49d3-b10b-1cdd8e826d61/path/aiida.out
cc94a45f4b874550521a6fc452d3f7ca d59f527f4452ffc46eb6ba5a8c11fd046758cacd ? ?
;
     Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 1:29 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     K-points division:     npool     =       8
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  2.1229 (a.u.) for type    1
     new r_m :   0.2063 (alat units)  1.5011 (a.u.) for type    2
     new r_m :   0.2063 (alat units)  1.5011 (a.u.) for type    3


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
     nstep                     =           50


     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Bi           0.500
        Ga           0.500
        O            0.100

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    40  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          6.59 Mb     (  216000,   2)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.73 Mb     (   95769)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.031830
     Check: negative starting charge=(component2):   -0.010601

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  3.310E-02 1.103E-02
     Starting wfc are   33 randomized atomic wfcs

     total cpu time spent up to now is       13.1 secs

     per-process dynamical memory:    83.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.9

     negative rho (up, down):  2.897E-02 1.773E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.5124    magn:    2.3425    constr:    0.0000
     atom:    2    charge:   13.0348    magn:    5.2492    constr:    0.0000
     atom:    3    charge:    5.7363    magn:    0.2782    constr:    0.0000
     atom:    4    charge:    5.7363    magn:    0.2782    constr:    0.0000
     atom:    5    charge:    5.7363    magn:    0.2782    constr:    0.0000

     total cpu time spent up to now is       19.7 secs

     total energy              =    -674.03455065 Ry
     Harris-Foulkes estimate   =    -697.47391874 Ry
     estimated scf accuracy    <      29.75274345 Ry

     total magnetization       =     6.01 Bohr mag/cell
     absolute magnetization    =     6.03 Bohr mag/cell

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.7

     negative rho (up, down):  2.635E-02 1.802E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.0680    magn:    1.7692    constr:    0.0000
     atom:    2    charge:   14.9689    magn:    4.1080    constr:    0.0000
     atom:    3    charge:    5.1720    magn:    0.2461    constr:    0.0000
     atom:    4    charge:    5.1720    magn:    0.2461    constr:    0.0000
     atom:    5    charge:    5.1720    magn:    0.2461    constr:    0.0000

     total cpu time spent up to now is       27.1 secs

     total energy              =    -691.27745761 Ry
     Harris-Foulkes estimate   =    -724.64847117 Ry
     estimated scf accuracy    <      80.05311362 Ry

     total magnetization       =     1.83 Bohr mag/cell
     absolute magnetization    =     3.74 Bohr mag/cell

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.5

     negative rho (up, down):  2.470E-02 1.824E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.9045    magn:    1.3574    constr:    0.0000
     atom:    2    charge:   15.2038    magn:    3.1438    constr:    0.0000
     atom:    3    charge:    5.2882    magn:    0.1793    constr:    0.0000
     atom:    4    charge:    5.2882    magn:    0.1793    constr:    0.0000
     atom:    5    charge:    5.2882    magn:    0.1793    constr:    0.0000

     total cpu time spent up to now is       33.9 secs

     total energy              =    -697.69345706 Ry
     Harris-Foulkes estimate   =    -698.29433237 Ry
     estimated scf accuracy    <       4.97595263 Ry

     total magnetization       =     0.08 Bohr mag/cell
     absolute magnetization    =     0.27 Bohr mag/cell

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.57E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.112E-02 1.954E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.7389    magn:    0.2513    constr:    0.0000
     atom:    2    charge:   15.8223    magn:    0.5543    constr:    0.0000
     atom:    3    charge:    5.2388    magn:   -0.0049    constr:    0.0000
     atom:    4    charge:    5.2388    magn:   -0.0049    constr:    0.0000
     atom:    5    charge:    5.2388    magn:   -0.0049    constr:    0.0000

     total cpu time spent up to now is       40.2 secs

     total energy              =    -696.99775266 Ry
     Harris-Foulkes estimate   =    -697.76655024 Ry
     estimated scf accuracy    <       2.72148412 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     0.23 Bohr mag/cell

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-03,  avg # of iterations =  3.0

     negative rho (up, down):  1.978E-02 1.966E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6039    magn:   -0.0519    constr:    0.0000
     atom:    2    charge:   15.9834    magn:   -0.1420    constr:    0.0000
     atom:    3    charge:    5.3316    magn:   -0.0357    constr:    0.0000
     atom:    4    charge:    5.3316    magn:   -0.0357    constr:    0.0000
     atom:    5    charge:    5.3316    magn:   -0.0357    constr:    0.0000

     total cpu time spent up to now is       46.7 secs

     total energy              =    -697.19815051 Ry
     Harris-Foulkes estimate   =    -697.30553236 Ry
     estimated scf accuracy    <       0.20520506 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.07 Bohr mag/cell

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.95E-04,  avg # of iterations =  3.9

     negative rho (up, down):  2.030E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6766    magn:   -0.0100    constr:    0.0000
     atom:    2    charge:   15.9490    magn:   -0.0304    constr:    0.0000
     atom:    3    charge:    5.2803    magn:   -0.0065    constr:    0.0000
     atom:    4    charge:    5.2803    magn:   -0.0065    constr:    0.0000
     atom:    5    charge:    5.2803    magn:   -0.0065    constr:    0.0000

     total cpu time spent up to now is       53.4 secs

     total energy              =    -697.24498297 Ry
     Harris-Foulkes estimate   =    -697.27083643 Ry
     estimated scf accuracy    <       0.05211131 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-04,  avg # of iterations =  2.6

     negative rho (up, down):  2.027E-02 2.020E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6612    magn:   -0.0002    constr:    0.0000
     atom:    2    charge:   15.9450    magn:   -0.0050    constr:    0.0000
     atom:    3    charge:    5.2966    magn:   -0.0037    constr:    0.0000
     atom:    4    charge:    5.2966    magn:   -0.0037    constr:    0.0000
     atom:    5    charge:    5.2966    magn:   -0.0037    constr:    0.0000

     total cpu time spent up to now is       60.0 secs

     total energy              =    -697.25681964 Ry
     Harris-Foulkes estimate   =    -697.25975670 Ry
     estimated scf accuracy    <       0.00737669 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-05,  avg # of iterations =  2.8

     negative rho (up, down):  2.027E-02 2.023E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6597    magn:    0.0014    constr:    0.0000
     atom:    2    charge:   15.9449    magn:    0.0016    constr:    0.0000
     atom:    3    charge:    5.2976    magn:   -0.0009    constr:    0.0000
     atom:    4    charge:    5.2976    magn:   -0.0009    constr:    0.0000
     atom:    5    charge:    5.2976    magn:   -0.0009    constr:    0.0000

     total cpu time spent up to now is       66.4 secs

     total energy              =    -697.25797549 Ry
     Harris-Foulkes estimate   =    -697.25799670 Ry
     estimated scf accuracy    <       0.00007950 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  3.5

     negative rho (up, down):  2.026E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6593    magn:    0.0008    constr:    0.0000
     atom:    2    charge:   15.9454    magn:    0.0008    constr:    0.0000
     atom:    3    charge:    5.2976    magn:   -0.0005    constr:    0.0000
     atom:    4    charge:    5.2976    magn:   -0.0005    constr:    0.0000
     atom:    5    charge:    5.2976    magn:   -0.0005    constr:    0.0000

     total cpu time spent up to now is       73.2 secs

     total energy              =    -697.25800180 Ry
     Harris-Foulkes estimate   =    -697.25800268 Ry
     estimated scf accuracy    <       0.00000688 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-08,  avg # of iterations =  2.1

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0002    constr:    0.0000
     atom:    2    charge:   15.9459    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0002    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0002    constr:    0.0000

     total cpu time spent up to now is       79.6 secs

     total energy              =    -697.25799990 Ry
     Harris-Foulkes estimate   =    -697.25800223 Ry
     estimated scf accuracy    <       0.00000446 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.58E-09,  avg # of iterations =  2.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0001    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is       86.0 secs

     total energy              =    -697.25800092 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-10,  avg # of iterations =  3.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6588    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       92.6 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-11,  avg # of iterations =  2.2

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6588    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is       99.1 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-13,  avg # of iterations =  3.6

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      105.8 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5451

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4113  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7164  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2755   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9988  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9254
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0687   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8141  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1821  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6118  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8128  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4113  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1002  11.6952  11.6952
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8385  11.8385  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          6.6E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01672924 Ry
     hartree contribution      =     235.55854396 Ry
     xc contribution           =    -133.92969838 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  2.025E-02 2.025E-02
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000   -0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  2.025E-02 2.025E-02
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.38
   0.00000261   0.00000000   0.00000000          0.38      0.00      0.00
   0.00000000   0.00000261   0.00000000          0.00      0.38      0.00
   0.00000000   0.00000000   0.00000261          0.00      0.00      0.38

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15552.99      0.00      0.00
                                0.00  15552.99      0.00
                                0.00      0.00  15552.99

     hartree stress (kbar)  29958.71      0.00      0.00
                                0.00  29958.71      0.00
                                0.00      0.00  29958.71

     exc-cor stress (kbar)   9916.45      0.00     -0.00
                                0.00   9916.45      0.00
                               -0.00      0.00   9916.45

     corecor stress (kbar) -21349.86      0.00     -0.00
                                0.00 -21349.86     -0.00
                               -0.00     -0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     BFGS Geometry Optimization

     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -697.2580009359 Ry
Begin final coordinates
     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743661   1.925743661   1.925743661
O        1.925743661   1.925743661   0.000000000
O        1.925743661   0.000000000   1.925743661
O        0.000000000   1.925743661   1.925743661
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 
     Generating pointlists ...


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)

     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Bi           0.500
        Ga           0.500
        O            0.100

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    40  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296
        k(   21) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(   22) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(   23) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(   24) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(   25) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(   26) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(   27) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(   28) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(   29) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   30) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   31) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   32) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   33) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   34) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   35) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   36) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   37) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   38) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   39) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   40) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          6.59 Mb     (  216000,   2)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.01 Mb     (     674)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.031830
     Check: negative starting charge=(component2):   -0.010601

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  3.310E-02 1.103E-02
     Starting wfc are   33 randomized atomic wfcs

     Writing output data file aiida.save

     total cpu time spent up to now is      157.3 secs

     per-process dynamical memory:    79.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.3

     negative rho (up, down):  2.933E-02 1.769E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.5104    magn:    2.3444    constr:    0.0000
     atom:    2    charge:   13.0340    magn:    5.2493    constr:    0.0000
     atom:    3    charge:    5.7347    magn:    0.2780    constr:    0.0000
     atom:    4    charge:    5.7347    magn:    0.2780    constr:    0.0000
     atom:    5    charge:    5.7347    magn:    0.2780    constr:    0.0000

     total cpu time spent up to now is      165.8 secs

     total energy              =    -674.04161664 Ry
     Harris-Foulkes estimate   =    -697.48116812 Ry
     estimated scf accuracy    <      29.74969266 Ry

     total magnetization       =     6.01 Bohr mag/cell
     absolute magnetization    =     6.03 Bohr mag/cell

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.3

     negative rho (up, down):  2.626E-02 1.801E-02
 
     Magnetic moment per site:
     atom:    1    charge:   12.0174    magn:    1.6837    constr:    0.0000
     atom:    2    charge:   14.9924    magn:    3.7421    constr:    0.0000
     atom:    3    charge:    5.1431    magn:    0.2404    constr:    0.0000
     atom:    4    charge:    5.1431    magn:    0.2404    constr:    0.0000
     atom:    5    charge:    5.1431    magn:    0.2404    constr:    0.0000

     total cpu time spent up to now is      172.7 secs

     total energy              =    -693.42549792 Ry
     Harris-Foulkes estimate   =    -716.45995849 Ry
     estimated scf accuracy    <      51.43183645 Ry

     total magnetization       =     1.11 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.2

     negative rho (up, down):  2.430E-02 1.830E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.8479    magn:    1.1956    constr:    0.0000
     atom:    2    charge:   15.2376    magn:    2.6749    constr:    0.0000
     atom:    3    charge:    5.3555    magn:    0.1557    constr:    0.0000
     atom:    4    charge:    5.3555    magn:    0.1557    constr:    0.0000
     atom:    5    charge:    5.3555    magn:    0.1557    constr:    0.0000

     total cpu time spent up to now is      179.4 secs

     total energy              =    -697.73703249 Ry
     Harris-Foulkes estimate   =    -699.36195339 Ry
     estimated scf accuracy    <       6.23296077 Ry

     total magnetization       =     0.08 Bohr mag/cell
     absolute magnetization    =     0.23 Bohr mag/cell

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.2

     negative rho (up, down):  2.057E-02 1.973E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.7233    magn:    0.0695    constr:    0.0000
     atom:    2    charge:   15.8796    magn:    0.1828    constr:    0.0000
     atom:    3    charge:    5.3074    magn:   -0.0389    constr:    0.0000
     atom:    4    charge:    5.3074    magn:   -0.0389    constr:    0.0000
     atom:    5    charge:    5.3074    magn:   -0.0389    constr:    0.0000

     total cpu time spent up to now is      185.6 secs

     total energy              =    -696.59129648 Ry
     Harris-Foulkes estimate   =    -697.99413663 Ry
     estimated scf accuracy    <       2.71982274 Ry

     total magnetization       =     0.03 Bohr mag/cell
     absolute magnetization    =     0.19 Bohr mag/cell

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-03,  avg # of iterations =  3.1

     negative rho (up, down):  1.945E-02 1.990E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.5899    magn:   -0.1713    constr:    0.0000
     atom:    2    charge:   16.0196    magn:   -0.3639    constr:    0.0000
     atom:    3    charge:    5.3459    magn:   -0.0590    constr:    0.0000
     atom:    4    charge:    5.3459    magn:   -0.0590    constr:    0.0000
     atom:    5    charge:    5.3459    magn:   -0.0590    constr:    0.0000

     total cpu time spent up to now is      192.2 secs

     total energy              =    -697.33368049 Ry
     Harris-Foulkes estimate   =    -697.39835911 Ry
     estimated scf accuracy    <       0.39152905 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.06 Bohr mag/cell

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.53E-04,  avg # of iterations =  3.0

     negative rho (up, down):  2.039E-02 2.039E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6769    magn:   -0.0200    constr:    0.0000
     atom:    2    charge:   15.9276    magn:   -0.0450    constr:    0.0000
     atom:    3    charge:    5.2819    magn:   -0.0084    constr:    0.0000
     atom:    4    charge:    5.2819    magn:   -0.0084    constr:    0.0000
     atom:    5    charge:    5.2819    magn:   -0.0084    constr:    0.0000

     total cpu time spent up to now is      198.5 secs

     total energy              =    -697.16228636 Ry
     Harris-Foulkes estimate   =    -697.36450016 Ry
     estimated scf accuracy    <       0.32825437 Ry

     total magnetization       =    -0.01 Bohr mag/cell
     absolute magnetization    =     0.05 Bohr mag/cell

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.31E-04,  avg # of iterations =  2.3

     negative rho (up, down):  2.032E-02 2.021E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6615    magn:    0.0052    constr:    0.0000
     atom:    2    charge:   15.9323    magn:    0.0115    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0044    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0044    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0044    constr:    0.0000

     total cpu time spent up to now is      204.8 secs

     total energy              =    -697.25580441 Ry
     Harris-Foulkes estimate   =    -697.26284391 Ry
     estimated scf accuracy    <       0.01460158 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.81E-05,  avg # of iterations =  2.9

     negative rho (up, down):  2.031E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6605    magn:    0.0053    constr:    0.0000
     atom:    2    charge:   15.9417    magn:    0.0109    constr:    0.0000
     atom:    3    charge:    5.2984    magn:   -0.0009    constr:    0.0000
     atom:    4    charge:    5.2984    magn:   -0.0009    constr:    0.0000
     atom:    5    charge:    5.2984    magn:   -0.0009    constr:    0.0000

     total cpu time spent up to now is      211.3 secs

     total energy              =    -697.25791065 Ry
     Harris-Foulkes estimate   =    -697.25814010 Ry
     estimated scf accuracy    <       0.00051771 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.96E-07,  avg # of iterations =  4.4

     negative rho (up, down):  2.027E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6591    magn:    0.0004    constr:    0.0000
     atom:    2    charge:   15.9455    magn:    0.0003    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0007    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0007    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0007    constr:    0.0000

     total cpu time spent up to now is      217.9 secs

     total energy              =    -697.25798871 Ry
     Harris-Foulkes estimate   =    -697.25801848 Ry
     estimated scf accuracy    <       0.00006286 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9459    magn:   -0.0001    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0002    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0002    constr:    0.0000

     total cpu time spent up to now is      224.4 secs

     total energy              =    -697.25800072 Ry
     Harris-Foulkes estimate   =    -697.25800086 Ry
     estimated scf accuracy    <       0.00000057 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-09,  avg # of iterations =  3.3

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0001    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0001    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0001    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0001    constr:    0.0000

     total cpu time spent up to now is      231.1 secs

     total energy              =    -697.25800090 Ry
     Harris-Foulkes estimate   =    -697.25800101 Ry
     estimated scf accuracy    <       0.00000020 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-10,  avg # of iterations =  2.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6588    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2979    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2979    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      237.4 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-11,  avg # of iterations =  3.0

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      244.0 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          7.9E-10 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-12,  avg # of iterations =  2.5

     negative rho (up, down):  2.025E-02 2.025E-02
 
     Magnetic moment per site:
     atom:    1    charge:   11.6587    magn:    0.0000    constr:    0.0000
     atom:    2    charge:   15.9460    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    5.2978    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    5.2978    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is      250.4 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  22.2593

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5112 -79.5112 -10.5070 -10.4784 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4379
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5243  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4605 -10.4563 -10.4432
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2482  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5110 -79.5110 -10.4964 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1976
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5111 -10.5082 -10.4807 -10.4596 -10.4538 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5624  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9719  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2244  -0.2033   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2459   0.0345
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3694  -0.2674  -0.2471  -0.0315
     2.2047   5.1725   7.9138   8.1441   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4112  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2866  -0.2866
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3118  -0.2880
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5558  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5168 -10.5009 -10.5009 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4391
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5112 -79.5112 -10.5070 -10.4784 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4379
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2755   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9988  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2340  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4605 -10.4563 -10.4432
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2482  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9254
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5786

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5110 -79.5110 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1976
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5111 -10.5082 -10.4807 -10.4596 -10.4538 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5624  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2357  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1821  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2244  -0.2033   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6118  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2459   0.0345
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3694  -0.2674  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8128  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4112  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2866  -0.2866
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3118  -0.2880
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5558  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5168 -10.5009 -10.5009 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1003  11.6952  11.6952
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01670201 Ry
     hartree contribution      =     235.55851306 Ry
     xc contribution           =    -133.92969472 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  2.025E-02 2.025E-02
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  2.025E-02 2.025E-02
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.34
   0.00000231   0.00000000   0.00000000          0.34      0.00      0.00
   0.00000000   0.00000231   0.00000000          0.00      0.34      0.00
   0.00000000   0.00000000   0.00000231          0.00      0.00      0.34

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15552.95      0.00      0.00
                                0.00  15552.95      0.00
                                0.00      0.00  15552.95

     hartree stress (kbar)  29958.71      0.00      0.00
                                0.00  29958.71     -0.00
                                0.00     -0.00  29958.71

     exc-cor stress (kbar)   9916.45      0.00      0.00
                                0.00   9916.45      0.00
                                0.00      0.00   9916.45

     corecor stress (kbar) -21349.86     -0.00      0.00
                               -0.00 -21349.86      0.00
                                0.00      0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file aiida.save
 
     init_run     :     17.92s CPU     18.08s WALL (       2 calls)
     electrons    :    184.40s CPU    186.04s WALL (       2 calls)
     forces       :     20.93s CPU     21.04s WALL (       2 calls)
     stress       :     53.02s CPU     53.37s WALL (       2 calls)

     Called by init_run:
     wfcinit      :      0.93s CPU      0.94s WALL (       2 calls)
     potinit      :      2.84s CPU      2.89s WALL (       2 calls)

     Called by electrons:
     c_bands      :     41.80s CPU     42.17s WALL (      28 calls)
     sum_band     :     67.95s CPU     68.50s WALL (      28 calls)
     v_of_rho     :     12.32s CPU     12.51s WALL (      30 calls)
     v_h          :      0.44s CPU      0.44s WALL (      30 calls)
     v_xc         :     13.29s CPU     13.51s WALL (      34 calls)
     newd         :     63.83s CPU     64.21s WALL (      30 calls)
     mix_rho      :      1.84s CPU      1.86s WALL (      28 calls)

     Called by c_bands:
     init_us_2    :      0.84s CPU      0.85s WALL (     310 calls)
     cegterg      :     36.53s CPU     36.81s WALL (     140 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.01s WALL (     140 calls)
     addusdens    :     57.20s CPU     57.67s WALL (      28 calls)

     Called by *egterg:
     h_psi        :     28.40s CPU     28.65s WALL (     616 calls)
     s_psi        :      1.50s CPU      1.53s WALL (     616 calls)
     g_psi        :      0.27s CPU      0.25s WALL (     466 calls)
     cdiaghg      :      1.22s CPU      1.24s WALL (     606 calls)
     cegterg:over :      1.90s CPU      1.88s WALL (     466 calls)
     cegterg:upda :      1.54s CPU      1.54s WALL (     466 calls)
     cegterg:last :      0.66s CPU      0.66s WALL (     146 calls)

     Called by h_psi:
     h_psi:vloc   :     25.25s CPU     25.36s WALL (     616 calls)
     h_psi:vnl    :      2.93s CPU      3.08s WALL (     616 calls)
     add_vuspsi   :      1.57s CPU      1.61s WALL (     616 calls)

     General routines
     calbec       :      1.97s CPU      2.04s WALL (     776 calls)
     fft          :      6.90s CPU      6.97s WALL (     998 calls)
     ffts         :      0.08s CPU      0.13s WALL (     116 calls)
     fftw         :     22.60s CPU     22.85s WALL (   28376 calls)
     interpolate  :      1.10s CPU      1.13s WALL (     116 calls)
 
     Parallel routines
     fft_scatter  :      3.57s CPU      3.71s WALL (   29490 calls)
 
     PWSCF        :  4m36.87s CPU     4m41.74s WALL

 
   This run was terminated on:  19: 6:11  27Oct2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2915891 resources: utime ~2236s, stime ~11s, Rss ~167268, inblocks ~223843, outblocks ~227806

;
.
94 aiida/nodes/28/6d/4cd5-9bba-49d3-b10b-1cdd8e826d61/path/data-file.xml
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      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.19>
    <SYMM.20>
      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0         -1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.20>
    <SYMM.21>
      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.21>
    <SYMM.22>
      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.22>
    <SYMM.23>
      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.23>
    <SYMM.24>
      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.24>
    <SYMM.25>
      <INFO NAME="inversion" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0         -1          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.25>
    <SYMM.26>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          1          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.26>
    <SYMM.27>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0         -1          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.27>
    <SYMM.28>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          1          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.28>
    <SYMM.29>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
        -1          0          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.29>
    <SYMM.30>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         1          0          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.30>
    <SYMM.31>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         1          0          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.31>
    <SYMM.32>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
        -1          0          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.32>
    <SYMM.33>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         0          1          0 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.33>
    <SYMM.34>
      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         0          1          0 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.34>
    <SYMM.35>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         0         -1          0 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.35>
    <SYMM.36>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         0         -1          0 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.36>
    <SYMM.37>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          0         -1 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.37>
    <SYMM.38>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          0          1 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.38>
    <SYMM.39>
      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          0         -1 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.39>
    <SYMM.40>
      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          0          1 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.40>
    <SYMM.41>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0         -1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.41>
    <SYMM.42>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0         -1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.42>
    <SYMM.43>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0          1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.43>
    <SYMM.44>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0          1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.44>
    <SYMM.45>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
        -1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.45>
    <SYMM.46>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.46>
    <SYMM.47>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.47>
    <SYMM.48>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.48>
  </SYMMETRIES>
  <ELECTRIC_FIELD>
    <HAS_ELECTRIC_FIELD type="logical" size="1">
F
    </HAS_ELECTRIC_FIELD>
    <HAS_DIPOLE_CORRECTION type="logical" size="1">
F
    </HAS_DIPOLE_CORRECTION>
    <FIELD_DIRECTION type="integer" size="1">
         1
    </FIELD_DIRECTION>
    <MAXIMUM_POSITION type="real" size="1">
 5.000000000000000E-001
    </MAXIMUM_POSITION>
    <INVERSE_REGION type="real" size="1">
 1.000000000000000E-001
    </INVERSE_REGION>
    <FIELD_AMPLITUDE type="real" size="1">
 0.000000000000000E+000
    </FIELD_AMPLITUDE>
  </ELECTRIC_FIELD>
  <PLANE_WAVES>
    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
    <WFC_CUTOFF type="real" size="1">
 3.000000000000000E+001
    </WFC_CUTOFF>
    <RHO_CUTOFF type="real" size="1">
 3.000000000000000E+002
    </RHO_CUTOFF>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <GAMMA_ONLY type="logical" size="1">
F
    </GAMMA_ONLY>
    <FFT_GRID nr1="60" nr2="60" nr3="60"/>
    <GVECT_NUMBER type="integer" size="1">
     95769
    </GVECT_NUMBER>
    <SMOOTH_FFT_GRID nr1s="36" nr2s="36" nr3s="36"/>
    <SMOOTH_GVECT_NUMBER type="integer" size="1">
     24207
    </SMOOTH_GVECT_NUMBER>
    <G-VECTORS iotk_link="./gvectors.dat">
      <!--This is a link to the file indicated in the iotk_link attribute-->
    </G-VECTORS>
    <SMALLBOX_FFT_GRID nr1b="60" nr2b="60" nr3b="60"/>
  </PLANE_WAVES>
  <SPIN>
    <LSDA type="logical" size="1">
T
    </LSDA>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <SPIN-ORBIT_CALCULATION type="logical" size="1">
F
    </SPIN-ORBIT_CALCULATION>
    <SPIN-ORBIT_DOMAG type="logical" size="1">
F
    </SPIN-ORBIT_DOMAG>
  </SPIN>
  <MAGNETIZATION_INIT>
    <CONSTRAINT_MAG type="integer" size="1">
         0
    </CONSTRAINT_MAG>
    <NUMBER_OF_SPECIES type="integer" size="1">
         3
    </NUMBER_OF_SPECIES>
    <SPECIE.1>
      <STARTING_MAGNETIZATION type="real" size="1">
 5.000000000000000E-001
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.1>
    <SPECIE.2>
      <STARTING_MAGNETIZATION type="real" size="1">
 5.000000000000000E-001
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.2>
    <SPECIE.3>
      <STARTING_MAGNETIZATION type="real" size="1">
 1.000000000000000E-001
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.3>
    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>
  </MAGNETIZATION_INIT>
  <EXCHANGE_CORRELATION>
    <DFT type="character" size="1" len="20">
SLA  PW   PSX  PSC  
    </DFT>
  </EXCHANGE_CORRELATION>
  <OCCUPATIONS>
    <SMEARING_METHOD type="logical" size="1">
T
    </SMEARING_METHOD>
    <SMEARING_TYPE type="integer" size="1">
         0
    </SMEARING_TYPE>
    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
 1.000000000000000E-002
    </SMEARING_PARAMETER>
    <TETRAHEDRON_METHOD type="logical" size="1">
F
    </TETRAHEDRON_METHOD>
    <FIXED_OCCUPATIONS type="logical" size="1">
F
    </FIXED_OCCUPATIONS>
  </OCCUPATIONS>
  <BRILLOUIN_ZONE>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <MONKHORST_PACK_GRID nk1="6" nk2="6" nk3="6"/>
    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="4.629629629629629E-003"/>
    <K-POINT.2 XYZ="0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.4 XYZ="0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001" WEIGHT="1.388888888888888E-002"/>
    <K-POINT.5 XYZ="0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.6 XYZ="0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.7 XYZ="0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.8 XYZ="0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.9 XYZ="0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.10 XYZ="0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="1.388888888888888E-002"/>
    <K-POINT.11 XYZ="1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="3.703703703703703E-002"/>
    <K-POINT.12 XYZ="1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.13 XYZ="1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.14 XYZ="1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.15 XYZ="1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.16 XYZ="1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.17 XYZ="3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="3.703703703703703E-002"/>
    <K-POINT.18 XYZ="3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.19 XYZ="3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.20 XYZ="-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="4.629629629629629E-003"/>
    <STARTING_K-POINTS type="integer" size="1">
         0
    </STARTING_K-POINTS>
    <NORM-OF-Q type="real" size="1">
 0.000000000000000E+000
    </NORM-OF-Q>
  </BRILLOUIN_ZONE>
  <PARALLELISM>
    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
         1
    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
    <NUMBER_OF_PROCESSORS type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS>
    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_POOL>
    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_IMAGE>
    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
    <NUMBER_OF_PROCESSORS_PER_POT type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_POT>
    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
  </PARALLELISM>
  <CHARGE-DENSITY iotk_link="./charge-density.dat">
    <!--This is a link to the file indicated in the iotk_link attribute-->
  </CHARGE-DENSITY>
  <BAND_STRUCTURE_INFO>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
         2
    </NUMBER_OF_SPIN_COMPONENTS>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
        33
    </NUMBER_OF_ATOMIC_WFC>
    <NUMBER_OF_BANDS type="integer" size="1" UP="31" DW="31">
        31
    </NUMBER_OF_BANDS>
    <NUMBER_OF_ELECTRONS type="real" size="1" UP="26" DW="26">
 5.200000000000000E+001
    </NUMBER_OF_ELECTRONS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
    <FERMI_ENERGY type="real" size="1">
 4.674748816464916E-001
    </FERMI_ENERGY>
  </BAND_STRUCTURE_INFO>
  <EIGENVALUES>
    <K-POINT.1>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 4.629629629629629E-003
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00001/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00001/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.1>
    <K-POINT.2>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00002/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00002/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.2>
    <K-POINT.3>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00003/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00003/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.3>
    <K-POINT.4>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.388888888888888E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00004/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00004/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.4>
    <K-POINT.5>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00005/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00005/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.5>
    <K-POINT.6>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00006/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00006/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.6>
    <K-POINT.7>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00007/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00007/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.7>
    <K-POINT.8>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00008/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00008/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.8>
    <K-POINT.9>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00009/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00009/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.9>
    <K-POINT.10>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.388888888888888E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00010/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00010/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.10>
    <K-POINT.11>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 3.703703703703703E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00011/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00011/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.11>
    <K-POINT.12>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00012/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00012/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.12>
    <K-POINT.13>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00013/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00013/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.13>
    <K-POINT.14>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00014/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00014/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.14>
    <K-POINT.15>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00015/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00015/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.15>
    <K-POINT.16>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00016/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00016/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.16>
    <K-POINT.17>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 3.703703703703703E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00017/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00017/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.17>
    <K-POINT.18>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00018/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00018/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.18>
    <K-POINT.19>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00019/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00019/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.19>
    <K-POINT.20>
      <K-POINT_COORDS type="real" size="3" columns="3">
-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 4.629629629629629E-003
      </WEIGHT>
      <DATAFILE.1 iotk_link="./K00020/eigenval1.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.1>
      <DATAFILE.2 iotk_link="./K00020/eigenval2.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE.2>
    </K-POINT.20>
  </EIGENVALUES>
  <EIGENVECTORS>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <K-POINT.1>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      2969
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00001/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00001/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.1>
    <K-POINT.2>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3014
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00002/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00002/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.2>
    <K-POINT.3>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3038
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00003/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00003/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.3>
    <K-POINT.4>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00004/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00004/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00004/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.4>
    <K-POINT.5>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3029
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00005/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00005/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00005/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.5>
    <K-POINT.6>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3022
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00006/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00006/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00006/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.6>
    <K-POINT.7>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3012
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00007/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00007/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
      <WFC.2 iotk_link="./K00007/evc2.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.2>
    </K-POINT.7>
    <K-POINT.8>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3003
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00008/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC.1 iotk_link="./K00008/evc1.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC.1>
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  </EIGENVECTORS>
</Root>
 

;
.
95 aiida/nodes/3b/ . . ? ? . .
96 aiida/nodes/3b/18/ . . ? ? . .
97 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . .
98 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . .
99
aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF
501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ?
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg        Generation date:    3    2 2014                              
Automatically converted from original format                                    
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.25000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00      0.00000000000      1.25000000000     -1.74642727000
2P  2  1  4.00      0.00000000000      1.25000000000     -0.66011640200
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  O                    Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
    6.00000000000      Z valence
  -31.69976978410      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  737                  Number of points in mesh
    2    5             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  4.00
</PP_HEADER>


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  </PP_BETA>
  <PP_BETA>
    5    2             Beta    L
   511
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  9.02129445704E-06  9.50129233692E-06  1.00065426194E-05  1.05383559980E-05
  1.10981161948E-05  1.16872730744E-05  1.23073541860E-05  1.29599628214E-05
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  2.06059317627E-05  2.16922874913E-05  2.28352356379E-05  2.40376829856E-05
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  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    7                  Number of nonzero Dij
    1    1  6.13883250348E-01
    1    2 -9.47242287947E-01
    2    2 -1.57459905541E+00
    3    3  1.12731528688E+01
    3    4 -1.50662653930E+01
    4    4  1.95051006729E+01
    5    5  3.42783495584E+01
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  9.00000000000E-01
    2  9.00000000000E-01
    3  9.00000000000E-01
    4  9.00000000000E-01
    5  9.00000000000E-01
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -2.67386703729E-01    Q_int
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    <PP_QFCOEF>
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    </PP_QFCOEF>
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2P    1  4.00          Wavefunction
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;
.
100 aiida/nodes/3f/ . . ? ? . .
101 aiida/nodes/3f/d1/ . . ? ? . .
102 aiida/nodes/3f/d1/75d9-ab9e-47a1-ab90-1a601db1de90/ . . ? ? . .
103 aiida/nodes/3f/d1/75d9-ab9e-47a1-ab90-1a601db1de90/path/ . . ? ? . .
104 aiida/nodes/40/ . . ? ? . .
105 aiida/nodes/40/27/ . . ? ? . .
106 aiida/nodes/40/27/c030-3e8a-458e-b663-2e86b7645a23/ . . ? ? . .
107 aiida/nodes/40/27/c030-3e8a-458e-b663-2e86b7645a23/path/ . . ? ? . .
108 aiida/nodes/4c/ . . ? ? . .
109 aiida/nodes/4c/c4/ . . ? ? . .
110 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/ . . ? ? . .
111 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/ . . ? ? . .
112
aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/absolute_magnetization.npy
cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ?
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;
quoted-printable
113
aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/atomic_positions_relax.npy
d8712a60a97691ff88fc8bf15d16c4d5 0bf4f6f87c0b33c6c342d513a7e6150c58acee2a ? ?
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;
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aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/atomic_species_name.npy
437595c13a6c39dd097ff43f459934c8 57684f77e5c3e0a5b2a2971005fa188eadc96f04 ? ?
;=93NUMPY=01=00F=00{'descr': '|S2', 'fortran_order': False, 'shape': (5,), }=
           =20
BiGaO=00O=00O=00
;
quoted-printable
115 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy.npy
9db9569a48d2daf0eddadf51fc9373ed 13cb785ddc211610845e906309b218291dd4c83d ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=E6=B9~=B5V=87=C2=C0=E6=B9~=B5V=87=C2=C0
;
quoted-printable
116 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_accuracy.npy
abde304802e1b9e25539b9bf316da2d6 7b0451d258b91aa67d44197d5a70b6b1509b0c18 ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
C=B1=C8 =F1=AE=D8=3D~=AC=1Ax=E8-=EA=3D
;
quoted-printable
117 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_ewald.npy
cd77ccbedb7ed900a1d760a09087c629 27a0d11f22188ccca848b14dec0f7cf537751484 ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=F4=95P=9BSi=B5=C0=F4=95P=9BSi=B5=C0
;
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118 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_hartree.npy
e2137f5d0d8633b30613ed313f091bcb ecc4a7b034ae7992320a2f4c752b696d14b292be ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=CE=D7=99=B5=DF=09=A9@=F1=06=7F~=DF=09=A9@
;
quoted-printable
119
aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_one_electron.npy
f0712f892a9b941a5c344a860691b225 4238dd269c537b3c021323d49f17055f8100f179 ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
h=C7=8C=DF=14=0C=B5=C0=19=1BE=C7=14=0C=B5=C0
;
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120 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_smearing.npy
5e43508cd53fbfed38ab16f04c5256f0 8f61650369de05be09456ef8523c7c5e2fce875f ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=C4T=E9=B2=A7=D5=00=BF=C4T=E9=B2=A7=D5=00=BF
;
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121
aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_threshold.npy
bf75c9fb1afff4837e2e7a9e1e61bc3e f5065fe81b0851f691ffe4cf24dea932b94e4160 ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=10=8F=BF=F9=93|a=3D=1F=A6=EC=E6=81=EAz=3D
;
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122 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/energy_xc.npy
3da4ceb54b0e09293e6f9201c7d024d1 1b376f738f31c6e727f0f5981ff930875ad11751 ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=A5=F26#=D3x=9C=C0=96#)=16=D3x=9C=C0
;
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123 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/fermi_energy.npy
b85f6f1e2fb9718814aa19942372dcd5 32f21cffab1f5d05bba49b161d4161427ade8c22 ? ?
;=93NUMPY=01=00F=00{'descr': '|S12', 'fortran_order': False, 'shape': (2,), =
}          =20
    12.7206     12.7206=20
;
quoted-printable
124 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/forces.npy
88c61cd52249698d5ed7c4dfa4ebc3c2 43a23d68186cbeb84f78353a1e0376ae6a1e3379 ? ?
;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl
JzogKDIsIDUsIDMpLCB9ICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA=
;
base64
125
aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/lattice_vectors_relax.npy
d6e0c641b73ed48aa7afa0bb2c4a149e 2cc34c860e43d6d4e1b1ed4f3e67695d63a96fe7 ? ?
;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl
JzogKDEsIDMsIDMpLCB9ICAgICAgIAqvOqWV2M8OQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAK86
pZXYzw5AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAArzqlldjPDkA=
;
base64
126 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/scf_iterations.npy
803cb008ae5958e60993b49870e2b072 68dd6e1d731122e885f89ecb11159dc5b47172e8 ? ?
;=93NUMPY=01=00F=00{'descr': '<i8', 'fortran_order': False, 'shape': (2,), }=
           =20
=0E=00=00=00=00=00=00=00=0E=00=00=00=00=00=00=00
;
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127 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/stress.npy
2196c572e22ab332356d2f33038be8df 59025cbf3475920fc527d6c886c759272a58bcfa ? ?
;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl
JzogKDIsIDMsIDMpLCB9ICAgICAgIArYycHsbqijPwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAANjJ
wexuqKM/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA2MnB7G6ooz+c5/0g/mWhPwAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAJzn/SD+ZaE/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAnOf9IP5loT8=
;
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128 aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/total_force.npy
cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=00=00=00=00=00=00=00=00=00=00=00=00=00=00=00=00
;
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129
aiida/nodes/4c/c4/a4e7-d9e6-450a-91f7-e01b6ccf7edd/path/total_magnetization.npy
1d4c0c55996eefe8c4bf2864238c7393 5bc313fdce946604acc182a6e7898322c496022b ? ?
;=93NUMPY=01=00F=00{'descr': '<f8', 'fortran_order': False, 'shape': (2,), }=
           =20
=00=00=00=00=00=00=00=80=00=00=00=00=00=00=00=80
;
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130 aiida/nodes/4d/ . . ? ? . .
131 aiida/nodes/4d/03/ . . ? ? . .
132 aiida/nodes/4d/03/fb15-593a-4438-9ad1-e6de035af8fc/ . . ? ? . .
133 aiida/nodes/4d/03/fb15-593a-4438-9ad1-e6de035af8fc/path/ . . ? ? . .
134 aiida/nodes/54/ . . ? ? . .
135 aiida/nodes/54/44/ . . ? ? . .
136 aiida/nodes/54/44/fdd7-8dd4-4800-b63f-63aa49ede02b/ . . ? ? . .
137 aiida/nodes/54/44/fdd7-8dd4-4800-b63f-63aa49ede02b/path/ . . ? ? . .
138
aiida/nodes/54/44/fdd7-8dd4-4800-b63f-63aa49ede02b/path/_scheduler-stderr.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
;
;
.
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aiida/nodes/54/44/fdd7-8dd4-4800-b63f-63aa49ede02b/path/_scheduler-stdout.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
;
;
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140 aiida/nodes/54/44/fdd7-8dd4-4800-b63f-63aa49ede02b/path/aiida.out
6ad978372f6ee3b973d81a96f9a6704d 2a406c31328a4fac145447aec7f9f727915ee61f ? ?
;
     Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:39:31 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     K-points division:     npool     =       8
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2593    1041    305                98985    25173    4067
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.3569  a.u.
     unit-cell volume          =     398.1818 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
     nstep                     =           50


     celldm(1)=   7.356882  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    98985 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    25173 G-vectors     FFT dimensions: (  40,  40,  40)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.50 Mb     (    3178,   31)
        NL pseudopotentials             3.64 Mb     (    3178,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.76 Mb     (   98985)
        G-vector shells                 0.76 Mb     (   98985)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         6.01 Mb     (    3178,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042537

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.424E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     total cpu time spent up to now is       12.7 secs

     per-process dynamical memory:    65.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.8

     negative rho (up, down):  4.006E-02 0.000E+00

     total cpu time spent up to now is       17.5 secs

     total energy              =    -692.80783855 Ry
     Harris-Foulkes estimate   =    -698.63398873 Ry
     estimated scf accuracy    <       6.69401160 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.119E-02 0.000E+00

     total cpu time spent up to now is       22.3 secs

     total energy              =    -696.14214668 Ry
     Harris-Foulkes estimate   =    -700.19884429 Ry
     estimated scf accuracy    <       7.73390807 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.058E-02 0.000E+00

     total cpu time spent up to now is       27.0 secs

     total energy              =    -697.27016286 Ry
     Harris-Foulkes estimate   =    -697.49996743 Ry
     estimated scf accuracy    <       0.64375199 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       31.6 secs

     total energy              =    -697.22359479 Ry
     Harris-Foulkes estimate   =    -697.32166934 Ry
     estimated scf accuracy    <       0.16856299 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-04,  avg # of iterations =  2.7

     negative rho (up, down):  4.035E-02 0.000E+00

     total cpu time spent up to now is       36.3 secs

     total energy              =    -697.25513014 Ry
     Harris-Foulkes estimate   =    -697.25641946 Ry
     estimated scf accuracy    <       0.00189198 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.64E-06,  avg # of iterations =  5.0

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       41.4 secs

     total energy              =    -697.25576536 Ry
     Harris-Foulkes estimate   =    -697.25604294 Ry
     estimated scf accuracy    <       0.00037480 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-07,  avg # of iterations =  2.9

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       46.2 secs

     total energy              =    -697.25587241 Ry
     Harris-Foulkes estimate   =    -697.25600285 Ry
     estimated scf accuracy    <       0.00022157 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       50.8 secs

     total energy              =    -697.25592357 Ry
     Harris-Foulkes estimate   =    -697.25592396 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  3.8

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       55.8 secs

     total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592398 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.94E-11,  avg # of iterations =  2.3

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       60.4 secs

     total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592397 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.91E-12,  avg # of iterations =  2.2

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       65.1 secs

     total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592397 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-13,  avg # of iterations =  2.4

     negative rho (up, down):  4.054E-02 0.000E+00

     total cpu time spent up to now is       69.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -80.1632 -80.1632 -80.1632 -11.1357 -11.1357 -11.0650 -11.0650 -11.0650
    -7.1742  -5.0672  -5.0672  -0.8213  -0.8213  -0.8213   0.1539   0.1539
     2.5624   6.0384   6.0384   6.0384  10.1991  10.1991  10.1991  10.2461
    10.2461  10.2461  15.1258  17.2672  17.2672  17.2672  20.4172

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3098 PWs)   bands (ev):

   -80.1631 -80.1631 -80.1631 -11.1320 -11.1234 -11.0696 -11.0696 -11.0647
    -7.0212  -5.1017  -5.0702  -0.8347  -0.8347  -0.8213  -0.1743   0.1539
     2.2712   6.2290   6.2290   6.6532   9.9836   9.9836  10.0339  10.1378
    10.3108  10.3108  15.6229  16.2423  16.9008  16.9008  20.8753

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3118 PWs)   bands (ev):

   -80.1632 -80.1632 -80.1632 -11.1247 -11.0988 -11.0788 -11.0788 -11.0640
    -6.6294  -5.2571  -5.0762  -0.8610  -0.8610  -0.8214  -0.7812   0.1540
     1.8706   6.7019   6.7019   7.5374   9.4201   9.4201   9.9344  10.1901
    10.4902  10.4902  13.9035  16.2661  16.2661  17.6542  21.9299

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3178 PWs)   bands (ev):

   -80.1638 -80.1635 -80.1635 -11.1211 -11.0867 -11.0834 -11.0834 -11.0637
    -6.3331  -5.4386  -5.0792  -1.0563  -0.8739  -0.8739  -0.8215   0.1540
     1.7080   7.0307   7.0307   7.7867   9.0441   9.0441   9.8385  10.5876
    10.5876  10.8231  12.6880  15.9800  15.9800  18.7473  22.5800

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0020   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3109 PWs)   bands (ev):

   -80.1632 -80.1632 -80.1631 -11.1248 -11.1152 -11.0762 -11.0693 -11.0692
    -6.8697  -5.1074  -5.0842  -0.8532  -0.8360  -0.8322  -0.2917  -0.0234
     2.0645   6.4093   6.4527   6.8524   9.4786  10.0352  10.1114  10.1362
    10.3290  10.4951  15.2659  16.4194  16.5385  16.6163  21.3926

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3118 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1169 -11.0922 -11.0891 -11.0784 -11.0685
    -6.4834  -5.2276  -5.0824  -0.8925  -0.8593  -0.8328  -0.8033  -0.0776
     1.7707   6.3569   6.8521   7.7181   9.0549   9.5532  10.1146  10.3059
    10.5488  10.5844  14.0883  15.8828  16.0043  18.0240  22.2631

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3112 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1631 -11.1132 -11.0963 -11.0830 -11.0798 -11.0681
    -6.1915  -5.3896  -5.0786  -1.0716  -0.9084  -0.8716  -0.8324  -0.0787
     1.6504   6.2827   7.1528   8.4618   8.5600   9.2117  10.2969  10.4221
    10.4613  10.6281  13.5629  15.5754  15.8018  19.0680  22.8370

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3145 PWs)   bands (ev):

   -80.1635 -80.1634 -80.1632 -11.1124 -11.1045 -11.0777 -11.0776 -11.0729
    -6.1168  -5.1895  -5.1314  -0.9704  -0.9530  -0.8575  -0.8539  -0.4322
     1.6064   5.9059   7.2096   7.8899   8.6086   9.8056   9.9321  10.3968
    10.5117  11.0965  14.5430  15.1343  15.7010  19.0885  22.7794

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3126 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1217 -11.1019 -11.0822 -11.0772 -11.0617
    -5.8401  -5.2862  -5.1244  -1.1489  -0.9844  -0.8669  -0.8540  -0.5158
     1.5334   5.7205   7.4371   8.1320   8.2591   9.6015  10.0526  10.2086
    10.8256  11.2020  14.7561  14.8698  15.5533  20.0226  22.7014

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3136 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1633 -11.1342 -11.0979 -11.0818 -11.0818 -11.0509
    -5.5670  -5.2316  -5.2316  -1.2463  -1.0265  -0.8646  -0.8646  -0.6858
     1.4744   5.5602   7.6112   8.0041   8.0041   9.8368   9.8368   9.9946
    11.2081  11.4959  14.3242  15.4652  15.4652  20.9799  22.4513

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9996   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3128 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1126 -11.1126 -11.0766 -11.0752 -11.0752
    -6.7200  -5.0978  -5.0978  -0.8598  -0.8470  -0.8470  -0.2861  -0.2861
     1.9211   6.0227   6.9953   6.9953   9.4331   9.4331  10.1509  10.5244
    10.5858  10.5858  14.4604  16.4285  16.4285  17.0517  22.3588

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3129 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1632 -11.1071 -11.0913 -11.0874 -11.0871 -11.0742
    -6.3404  -5.1965  -5.0785  -0.8991  -0.8759  -0.8483  -0.8150  -0.2755
     1.7268   5.6177   7.3928   7.7599   8.6723   9.6001  10.3462  10.4635
    10.6385  10.7301  13.8210  15.7189  16.3657  18.3112  22.7802

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3124 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1632 -11.1035 -11.0967 -11.0943 -11.0781 -11.0717
    -6.0537  -5.3399  -5.0689  -1.0835  -0.9143  -0.8900  -0.8450  -0.2704
     1.6526   5.4391   7.9473   7.9993   8.2764   9.8345  10.0475  10.2447
    10.6588  10.7806  14.1153  15.0356  16.2999  19.3051  23.2017

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3145 PWs)   bands (ev):

   -80.1634 -80.1633 -80.1633 -11.1105 -11.0939 -11.0882 -11.0871 -11.0706
    -5.9831  -5.1532  -5.1030  -0.9680  -0.9439  -0.8770  -0.8695  -0.5891
     1.6686   4.9862   7.5694   7.6092   8.6332   9.8311   9.9369  10.5862
    10.7899  11.1206  14.1340  15.9349  16.0663  19.2118  22.8129

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3124 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1203 -11.0940 -11.0903 -11.0869 -11.0601
    -5.7137  -5.2359  -5.0903  -1.1503  -0.9703  -0.8877  -0.8705  -0.6494
     1.6495   4.7547   7.5032   7.7115   8.6431   9.3440  10.3113  10.4385
    10.9390  11.2085  14.9924  15.2028  16.1717  20.0638  22.2828

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3124 PWs)   bands (ev):

   -80.1633 -80.1632 -80.1632 -11.1324 -11.0933 -11.0933 -11.0857 -11.0504
    -5.4487  -5.1813  -5.1813  -1.2460  -1.0042  -0.8835  -0.8835  -0.7966
     1.6438   4.5484   7.4345   7.4345   8.8760   8.8854  10.4198  10.4198
    11.2138  11.4874  15.2981  15.7567  15.7567  20.8626  21.9087

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9996   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3109 PWs)   bands (ev):

   -80.1632 -80.1631 -80.1631 -11.1094 -11.1071 -11.1071 -11.0684 -11.0684
    -5.6555  -5.0797  -5.0797  -0.9610  -0.9610  -0.9364  -0.9035  -0.9035
     1.8225   4.1201   7.0553   7.0553   8.6372  10.0053  10.0053  11.1296
    11.1849  11.1849  14.7442  16.4650  16.4650  19.6785  22.0010

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3136 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1633 -11.1186 -11.1163 -11.1066 -11.0674 -11.0562
    -5.4113  -5.1320  -5.0424  -1.1704  -0.9536  -0.9503  -0.9247  -0.9049
     1.9209   3.8082   6.8365   6.9925   7.9479  10.0480  10.8527  11.0577
    11.1913  11.2726  15.6914  15.9878  16.7710  20.2353  21.2900

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3136 PWs)   bands (ev):

   -80.1633 -80.1633 -80.1633 -11.1290 -11.1161 -11.1161 -11.0612 -11.0494
    -5.1809  -5.0784  -5.0784  -1.2453  -1.0725  -0.9626  -0.9228  -0.9228
     2.0829   3.4916   6.7048   6.7048   7.2067  10.5191  11.1697  11.1697
    11.2253  11.4702  16.4722  16.4722  16.5242  20.4553  20.8040

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9997   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3112 PWs)   bands (ev):

   -80.1631 -80.1631 -80.1631 -11.1273 -11.1273 -11.1273 -11.0489 -11.0489
    -5.0257  -5.0257  -5.0257  -1.2449  -1.2449  -0.9434  -0.9434  -0.9434
     2.3898   3.1237   6.4206   6.4206   6.4206  11.2311  11.2311  11.4617
    11.4617  11.4617  16.9554  16.9554  16.9554  20.1718  20.1718

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9998
     0.9998   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.1351 ev

!    total energy              =    -697.25592397 Ry
     Harris-Foulkes estimate   =    -697.25592397 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -402.59842059 Ry
     hartree contribution      =     237.71507616 Ry
     xc contribution           =    -133.80809860 Ry
     ewald contribution        =    -398.56447550 Ry
     smearing contrib. (-TS)   =      -0.00000545 Ry

     convergence has been achieved in  12 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.054E-02 0.000E+00
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000   -0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  3   force =    -0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.054E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=  -57.27
  -0.00038934   0.00000000   0.00000000        -57.27      0.00      0.00
   0.00000000  -0.00038934   0.00000000          0.00    -57.27      0.00
   0.00000000   0.00000000  -0.00038934          0.00      0.00    -57.27

     kinetic stress (kbar)  18995.72      0.00      0.00
                                0.00  18995.72      0.00
                                0.00      0.00  18995.72

     local   stress (kbar)  -3240.69     -0.00     -0.00
                               -0.00  -3240.69     -0.00
                               -0.00     -0.00  -3240.69

     nonloc. stress (kbar)  15052.68      0.00      0.00
                                0.00  15052.68      0.00
                                0.00      0.00  15052.68

     hartree stress (kbar)  29273.97      0.00      0.00
                                0.00  29273.97      0.00
                                0.00      0.00  29273.97

     exc-cor stress (kbar)   9614.91     -0.00     -0.00
                               -0.00   9614.91      0.00
                               -0.00      0.00   9614.91

     corecor stress (kbar) -20671.71      0.00     -0.00
                                0.00 -20671.71     -0.00
                               -0.00     -0.00 -20671.71

     ewald   stress (kbar) -49082.14      0.00      0.00
                                0.00 -49082.14      0.00
                                0.00      0.00 -49082.14

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =    -697.2559239706 Ry

     new trust radius        =       0.0388450232 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    386.66763 a.u.^3 (    57.29823 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.855201375   0.000000000   0.000000000
   0.000000000   3.855201375   0.000000000
   0.000000000   0.000000000   3.855201375

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000  -0.000000000   0.000000000
Ga       1.927600687   1.927600687   1.927600687
O        1.927600687   1.927600687   0.000000000
O        1.927600687  -0.000000000   1.927600687
O        0.000000000   1.927600687   1.927600687



     Writing output data file aiida.save
     Check: negative starting charge=   -0.042537
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     Check: negative starting charge=   -0.042448

     negative rho (up, down):  3.918E-02 0.000E+00
     extrapolated charge   50.51110, renormalised to   52.00000

     total cpu time spent up to now is      117.8 secs

     per-process dynamical memory:    62.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.6

     negative rho (up, down):  4.004E-02 0.000E+00

     total cpu time spent up to now is      123.4 secs

     total energy              =    -696.81295038 Ry
     Harris-Foulkes estimate   =    -707.71936484 Ry
     estimated scf accuracy    <       0.30599416 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.88E-04,  avg # of iterations =  3.5

     negative rho (up, down):  4.068E-02 0.000E+00

     total cpu time spent up to now is      128.3 secs

     total energy              =    -697.15905813 Ry
     Harris-Foulkes estimate   =    -697.57651917 Ry
     estimated scf accuracy    <       1.07963903 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.88E-04,  avg # of iterations =  2.8

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      133.0 secs

     total energy              =    -697.27154885 Ry
     Harris-Foulkes estimate   =    -697.29001086 Ry
     estimated scf accuracy    <       0.08179016 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-04,  avg # of iterations =  1.6

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is      137.5 secs

     total energy              =    -697.26623338 Ry
     Harris-Foulkes estimate   =    -697.27423524 Ry
     estimated scf accuracy    <       0.04415341 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.49E-05,  avg # of iterations =  1.0

     negative rho (up, down):  4.058E-02 0.000E+00

     total cpu time spent up to now is      142.0 secs

     total energy              =    -697.25993443 Ry
     Harris-Foulkes estimate   =    -697.26698623 Ry
     estimated scf accuracy    <       0.02351434 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-05,  avg # of iterations =  2.1

     negative rho (up, down):  4.059E-02 0.000E+00

     total cpu time spent up to now is      146.5 secs

     total energy              =    -697.25716805 Ry
     Harris-Foulkes estimate   =    -697.26103794 Ry
     estimated scf accuracy    <       0.00707434 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-05,  avg # of iterations =  2.5

     negative rho (up, down):  4.057E-02 0.000E+00

     total cpu time spent up to now is      151.2 secs

     total energy              =    -697.25850523 Ry
     Harris-Foulkes estimate   =    -697.25843663 Ry
     estimated scf accuracy    <       0.00007020 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  3.4

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is      156.0 secs

     total energy              =    -697.25845534 Ry
     Harris-Foulkes estimate   =    -697.25853669 Ry
     estimated scf accuracy    <       0.00030475 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      160.6 secs

     total energy              =    -697.25839033 Ry
     Harris-Foulkes estimate   =    -697.25846547 Ry
     estimated scf accuracy    <       0.00011305 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  2.8

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      165.3 secs

     total energy              =    -697.25842214 Ry
     Harris-Foulkes estimate   =    -697.25842422 Ry
     estimated scf accuracy    <       0.00000340 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.54E-09,  avg # of iterations =  2.2

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      170.0 secs

     total energy              =    -697.25842301 Ry
     Harris-Foulkes estimate   =    -697.25842302 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-11,  avg # of iterations =  4.5

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      175.0 secs

     total energy              =    -697.25842303 Ry
     Harris-Foulkes estimate   =    -697.25842303 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-12,  avg # of iterations =  2.0

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      179.5 secs

     total energy              =    -697.25842303 Ry
     Harris-Foulkes estimate   =    -697.25842303 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.53E-13,  avg # of iterations =  2.8

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      184.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5708 -10.5763 -10.5763 -10.4964 -10.4964 -10.4964
    -6.9043  -4.6641  -4.6641  -0.2468  -0.2468  -0.2468   0.7892   0.7892
     3.1590   6.3652   6.3652   6.3652  10.6635  10.6635  10.6635  10.6787
    10.6787  10.6787  15.9760  18.0149  18.0149  18.0149  21.0125

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1683 (  3098 PWs)   bands (ev):

   -79.5706 -79.5706 -79.5706 -10.5719 -10.5624 -10.5016 -10.5016 -10.4960
    -6.7439  -4.7030  -4.6682  -0.2623  -0.2623  -0.2469   0.4256   0.7892
     2.8301   6.5636   6.5636   7.0589  10.4278  10.4278  10.5123  10.5677
    10.7602  10.7602  16.4010  16.9969  17.6265  17.6265  21.4841

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3366 (  3118 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5631 -10.5347 -10.5123 -10.5123 -10.4951
    -6.3310  -4.8760  -4.6765  -0.2927  -0.2927  -0.2470  -0.2323   0.7891
     2.3981   7.0555   7.0555   8.0373   9.8453   9.8453  10.3595  10.6961
    10.9488  10.9488  14.5346  16.9595  16.9595  18.5056  22.5715

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5049 (  3178 PWs)   bands (ev):

   -79.5714 -79.5710 -79.5710 -10.5587 -10.5210 -10.5176 -10.5176 -10.4948
    -6.0151  -5.0771  -4.6806  -0.5237  -0.3076  -0.3076  -0.2471   0.7890
     2.2240   7.3980   7.3980   8.3121   9.4561   9.4561  10.2614  11.0506
    11.0506  11.3736  13.2683  16.6603  16.6603  19.6214  23.2444

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0009   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1683 0.1683 (  3109 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5636 -10.5529 -10.5094 -10.5013 -10.5012
    -6.5846  -4.7102  -4.6842  -0.2842  -0.2639  -0.2593   0.3000   0.5912
     2.5999   6.7511   6.8683   7.2276   9.9107  10.4920  10.5660  10.5700
    10.8033  10.9530  15.9641  17.1086  17.2448  17.4414  22.0134

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1683 0.3366 (  3118 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5543 -10.5272 -10.5245 -10.5118 -10.5004
    -6.1765  -4.8444  -4.6834  -0.3317  -0.2907  -0.2601  -0.2516   0.5326
     2.2876   6.7749   7.2116   8.1483   9.4773   9.9833  10.5874  10.7581
    11.0107  11.0915  14.7203  16.5578  16.6832  18.8774  22.9075

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1683-0.5049 (  3112 PWs)   bands (ev):

   -79.5709 -79.5707 -79.5706 -10.5497 -10.5332 -10.5171 -10.5129 -10.5000
    -5.8644  -5.0244  -4.6798  -0.5385  -0.3490  -0.3047  -0.2596   0.5323
     2.1606   6.7007   7.5246   8.9349   8.9598   9.6292  10.7730  10.8797
    10.9104  11.1737  14.1638  16.2370  16.4764  19.9439  23.5114

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3366 0.3366 (  3145 PWs)   bands (ev):

   -79.5710 -79.5709 -79.5708 -10.5524 -10.5404 -10.5110 -10.5109 -10.5045
    -5.7869  -4.8047  -4.7370  -0.4256  -0.4036  -0.2885  -0.2841   0.1406
     2.1110   6.3519   7.5830   8.2915   9.0211  10.2478  10.3684  10.9321
    11.0123  11.5805  15.1805  15.7766  16.3675  19.9505  23.4656

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3366-0.5049 (  3126 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5707 -10.5638 -10.5371 -10.5162 -10.5105 -10.4917
    -5.4887  -4.9127  -4.7307  -0.6155  -0.4412  -0.2991  -0.2842   0.0499
     2.0333   6.1681   7.8197   8.5267   8.6736  10.0317  10.4977  10.7482
    11.3563  11.6810  15.3831  15.5115  16.2193  20.9056  23.4339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5049-0.5049 (  3136 PWs)   bands (ev):

   -79.5709 -79.5709 -79.5708 -10.5788 -10.5325 -10.5157 -10.5157 -10.4793
    -5.1901  -4.8533  -4.8533  -0.7162  -0.4925  -0.2964  -0.2964  -0.1381
     1.9698   6.0222   8.0004   8.3980   8.3980  10.2744  10.2744  10.5313
    11.7589  11.9882  14.9345  16.1278  16.1278  21.9002  23.1841

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.1683 0.1683 (  3128 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5708 -10.5499 -10.5499 -10.5101 -10.5081 -10.5081
    -6.4270  -4.6999  -4.6999  -0.2923  -0.2765  -0.2765   0.3068   0.3068
     2.4393   6.4267   7.3738   7.3738   9.8615   9.8615  10.6438  10.9687
    11.0567  11.0567  15.1164  17.1226  17.1226  17.8880  23.0042

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.1683 0.3366 (  3129 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5708 -10.5433 -10.5271 -10.5223 -10.5214 -10.5069
    -6.0253  -4.8105  -4.6792  -0.3404  -0.3101  -0.2807  -0.2589   0.3196
     2.2363   6.0081   7.7795   8.1795   9.0854  10.0459  10.8428  10.9698
    11.0895  11.2028  14.4371  16.3848  17.0621  19.1625  23.4300

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.1683-0.5049 (  3124 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5707 -10.5388 -10.5339 -10.5307 -10.5114 -10.5036
    -5.7180  -4.9702  -4.6688  -0.5501  -0.3564  -0.3264  -0.2742   0.3256
     2.1614   5.8201   8.3275   8.4173   8.7173  10.2802  10.5377  10.7743
    11.1123  11.2529  14.7340  15.6786  16.9944  20.1756  24.0443

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.3366 0.3366 (  3145 PWs)   bands (ev):

   -79.5710 -79.5709 -79.5708 -10.5504 -10.5287 -10.5236 -10.5218 -10.5018
    -5.6454  -4.7639  -4.7059  -0.4228  -0.3924  -0.3114  -0.3024  -0.0219
     2.1732   5.3709   7.9537   7.9990   9.0688  10.3451  10.4050  11.0573
    11.2720  11.6083  14.7530  16.6114  16.7515  20.0614  23.5518

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683 0.3366-0.5049 (  3124 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5707 -10.5621 -10.5304 -10.5245 -10.5215 -10.4899
    -5.3551  -4.8564  -4.6925  -0.6169  -0.4237  -0.3236  -0.3036  -0.0874
     2.1543   5.1344   7.8764   8.1047   9.0931   9.8417  10.7672  10.9211
    11.4553  11.6868  15.6371  15.8577  16.8613  20.9240  23.0447

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1683-0.5049-0.5049 (  3124 PWs)   bands (ev):

   -79.5708 -79.5707 -79.5707 -10.5766 -10.5295 -10.5295 -10.5187 -10.4787
    -5.0660  -4.7964  -4.7964  -0.7158  -0.4647  -0.3185  -0.3185  -0.2496
     2.1460   4.9341   7.8101   7.8101   9.3427   9.3680  10.8749  10.8749
    11.7649  11.9784  15.9549  16.4312  16.4312  21.7329  22.6526

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3366 0.3366 0.3366 (  3109 PWs)   bands (ev):

   -79.5707 -79.5706 -79.5706 -10.5491 -10.5460 -10.5460 -10.4991 -10.4991
    -5.2968  -4.6809  -4.6809  -0.4145  -0.4145  -0.3829  -0.3425  -0.3425
     2.3332   4.4749   7.4170   7.4170   9.1023  10.4974  10.4974  11.6010
    11.6810  11.6810  15.3885  17.1646  17.1646  20.4993  22.7605

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3366 0.3366-0.5049 (  3136 PWs)   bands (ev):

   -79.5709 -79.5708 -79.5708 -10.5600 -10.5570 -10.5456 -10.4980 -10.4853
    -5.0335  -4.7400  -4.6388  -0.6372  -0.4060  -0.3989  -0.3673  -0.3439
     2.4408   4.1493   7.1894   7.3563   8.3832  10.5468  11.3916  11.5355
    11.6816  11.7514  16.3665  16.6720  17.4844  21.0397  22.0411

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3366-0.5049-0.5049 (  3136 PWs)   bands (ev):

   -79.5708 -79.5708 -79.5708 -10.5723 -10.5568 -10.5568 -10.4909 -10.4775
    -4.7841  -4.6797  -4.6797  -0.7150  -0.5335  -0.4132  -0.3650  -0.3650
     2.6142   3.8243   7.0572   7.0572   7.6043  11.0472  11.6475  11.6475
    11.7771  11.9589  17.1740  17.1740  17.2302  21.2222  21.5418

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5049-0.5049-0.5049 (  3112 PWs)   bands (ev):

   -79.5706 -79.5706 -79.5706 -10.5701 -10.5701 -10.5701 -10.4769 -10.4769
    -4.6200  -4.6200  -4.6200  -0.7146  -0.7146  -0.3894  -0.3894  -0.3894
     2.9544   3.4411   6.7637   6.7637   6.7637  11.7832  11.7832  11.9491
    11.9491  11.9491  17.6758  17.6758  17.6758  20.8971  20.8971

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.6673 ev

!    total energy              =    -697.25842303 Ry
     Harris-Foulkes estimate   =    -697.25842303 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.60974444 Ry
     hartree contribution      =     235.75190228 Ry
     xc contribution           =    -133.91858355 Ry
     ewald contribution        =    -402.48199477 Ry
     smearing contrib. (-TS)   =      -0.00000255 Ry

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.051E-02 0.000E+00
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.051E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.21
  -0.00003544   0.00000000   0.00000000         -5.21      0.00      0.00
   0.00000000  -0.00003544   0.00000000          0.00     -5.21      0.00
   0.00000000   0.00000000  -0.00003544          0.00      0.00     -5.21

     kinetic stress (kbar)  19621.06      0.00      0.00
                                0.00  19621.06      0.00
                                0.00      0.00  19621.06

     local   stress (kbar)  -2590.69     -0.00     -0.00
                               -0.00  -2590.69     -0.00
                               -0.00     -0.00  -2590.69

     nonloc. stress (kbar)  15507.27      0.00      0.00
                                0.00  15507.27      0.00
                                0.00      0.00  15507.27

     hartree stress (kbar)  29896.73      0.00      0.00
                                0.00  29896.73     -0.00
                                0.00     -0.00  29896.73

     exc-cor stress (kbar)   9889.04      0.00      0.00
                                0.00   9889.04      0.00
                                0.00      0.00   9889.04

     corecor stress (kbar) -21288.11     -0.00      0.00
                               -0.00 -21288.11      0.00
                                0.00      0.00 -21288.11

     ewald   stress (kbar) -51040.51     -0.00      0.00
                               -0.00 -51040.51      0.00
                                0.00      0.00 -51040.51

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     number of scf cycles    =   2
     number of bfgs steps    =   1

     enthalpy old            =    -697.2559239706 Ry
     enthalpy new            =    -697.2584230273 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0037887855 bohr
     new conv_thr            =            1.0E-12 Ry

     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743660   1.925743660   1.925743660
O        1.925743660   1.925743660   0.000000000
O        1.925743660   0.000000000   1.925743660
O        0.000000000   1.925743660   1.925743660



     Writing output data file aiida.save
     Check: negative starting charge=   -0.042448
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000002    0.000000
     Check: negative starting charge=   -0.042437

     negative rho (up, down):  4.037E-02 0.000E+00
     extrapolated charge   51.85521, renormalised to   52.00000

     total cpu time spent up to now is      232.7 secs

     per-process dynamical memory:    62.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.4

     negative rho (up, down):  4.047E-02 0.000E+00

     total cpu time spent up to now is      237.8 secs

     total energy              =    -697.25329065 Ry
     Harris-Foulkes estimate   =    -698.27183725 Ry
     estimated scf accuracy    <       0.00358655 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-06,  avg # of iterations =  3.3

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      242.7 secs

     total energy              =    -697.25794679 Ry
     Harris-Foulkes estimate   =    -697.26203365 Ry
     estimated scf accuracy    <       0.00985970 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-06,  avg # of iterations =  2.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      247.4 secs

     total energy              =    -697.25864098 Ry
     Harris-Foulkes estimate   =    -697.25890240 Ry
     estimated scf accuracy    <       0.00117368 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-06,  avg # of iterations =  1.4

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      251.9 secs

     total energy              =    -697.25850893 Ry
     Harris-Foulkes estimate   =    -697.25867163 Ry
     estimated scf accuracy    <       0.00062427 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  1.9

     negative rho (up, down):  4.052E-02 0.000E+00

     total cpu time spent up to now is      256.5 secs

     total energy              =    -697.25841048 Ry
     Harris-Foulkes estimate   =    -697.25853022 Ry
     estimated scf accuracy    <       0.00023950 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.052E-02 0.000E+00

     total cpu time spent up to now is      261.0 secs

     total energy              =    -697.25843878 Ry
     Harris-Foulkes estimate   =    -697.25844466 Ry
     estimated scf accuracy    <       0.00000962 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-08,  avg # of iterations =  2.2

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      265.7 secs

     total energy              =    -697.25844122 Ry
     Harris-Foulkes estimate   =    -697.25844122 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  4.0

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is      270.8 secs

     total energy              =    -697.25844119 Ry
     Harris-Foulkes estimate   =    -697.25844126 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      275.7 secs

     total energy              =    -697.25844112 Ry
     Harris-Foulkes estimate   =    -697.25844132 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      280.7 secs

     total energy              =    -697.25844120 Ry
     Harris-Foulkes estimate   =    -697.25844127 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      285.5 secs

     total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.43E-13,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      290.0 secs

     total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-13,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      294.6 secs

     total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          3.5E-12 Ry

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.2

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      299.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -79.5117 -79.5117 -79.5117 -10.5206 -10.5206 -10.4397 -10.4397 -10.4397
    -6.8775  -4.6239  -4.6239  -0.1896  -0.1896  -0.1896   0.8526   0.8526
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7219
    10.7219  10.7219  16.0611  18.0897  18.0897  18.0897  21.0721

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1685 (  3098 PWs)   bands (ev):

   -79.5116 -79.5116 -79.5116 -10.5161 -10.5065 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1897   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0998  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3369 (  3118 PWs)   bands (ev):

   -79.5117 -79.5117 -79.5117 -10.5071 -10.4785 -10.4558 -10.4558 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0876   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5054 (  3178 PWs)   bands (ev):

   -79.5123 -79.5120 -79.5120 -10.5026 -10.4646 -10.4612 -10.4612 -10.4381
    -5.9835  -5.0410  -4.6409  -0.4709  -0.2512  -0.2512  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3108

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.1685 (  3109 PWs)   bands (ev):

   -79.5117 -79.5116 -79.5116 -10.5077 -10.4969 -10.4529 -10.4447 -10.4445
    -6.5562  -4.6706  -4.6442  -0.2276  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5243  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.3369 (  3118 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4982 -10.4709 -10.4682 -10.4553 -10.4438
    -6.1460  -4.8061  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8168   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685-0.5054 (  3112 PWs)   bands (ev):

   -79.5118 -79.5116 -79.5115 -10.4936 -10.4771 -10.4607 -10.4564 -10.4433
    -5.8318  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9825   8.9999   9.6710  10.8207  10.9254
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369 0.3369 (  3145 PWs)   bands (ev):

   -79.5120 -79.5119 -79.5117 -10.4966 -10.4842 -10.4545 -10.4544 -10.4478
    -5.7541  -4.7664  -4.6976  -0.3715  -0.3491  -0.2319  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2443  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369-0.5054 (  3126 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.5083 -10.4808 -10.4598 -10.4540 -10.4348
    -5.4536  -4.8755  -4.6913  -0.5625  -0.3873  -0.2426  -0.2275   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5054-0.5054 (  3136 PWs)   bands (ev):

   -79.5118 -79.5118 -79.5117 -10.5236 -10.4762 -10.4593 -10.4593 -10.4223
    -5.1524  -4.8156  -4.8156  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.1685 (  3128 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4938 -10.4938 -10.4536 -10.4516 -10.4516
    -6.3978  -4.6601  -4.6601  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0131
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9719  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.3369 (  3129 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4872 -10.4709 -10.4660 -10.4650 -10.4503
    -5.9939  -4.7719  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685-0.5054 (  3124 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.4825 -10.4778 -10.4745 -10.4549 -10.4469
    -5.6846  -4.9334  -4.6289  -0.4972  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1098

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369 0.3369 (  3145 PWs)   bands (ev):

   -79.5119 -79.5118 -79.5118 -10.4946 -10.4723 -10.4673 -10.4654 -10.4451
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2551  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3202  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369-0.5054 (  3124 PWs)   bands (ev):

   -79.5118 -79.5117 -79.5117 -10.5065 -10.4742 -10.4681 -10.4651 -10.4330
    -5.3193  -4.8185  -4.6527  -0.5639  -0.3695  -0.2675  -0.2472  -0.0315
     2.2047   5.1725   7.9138   8.1442   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685-0.5054-0.5054 (  3124 PWs)   bands (ev):

   -79.5117 -79.5117 -79.5117 -10.5213 -10.4733 -10.4733 -10.4622 -10.4217
    -5.0278  -4.7580  -4.7580  -0.6632  -0.4113  -0.2623  -0.2623  -0.1954
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4167  10.9204  10.9204
    11.8203  12.0275  16.0206  16.4987  16.4987  21.8195  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369 0.3369 (  3109 PWs)   bands (ev):

   -79.5116 -79.5116 -79.5116 -10.4933 -10.4902 -10.4902 -10.4423 -10.4423
    -5.2610  -4.6410  -4.6410  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5105   7.4533   7.4533   9.1490  10.5467  10.5467  11.6482
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369-0.5054 (  3136 PWs)   bands (ev):

   -79.5118 -79.5118 -79.5117 -10.5044 -10.5013 -10.4897 -10.4412 -10.4284
    -4.9958  -4.7008  -4.5984  -0.5842  -0.3516  -0.3442  -0.3119  -0.2881
     2.4926   4.1835   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369-0.5054-0.5054 (  3136 PWs)   bands (ev):

   -79.5118 -79.5118 -79.5118 -10.5169 -10.5011 -10.5011 -10.4340 -10.4205
    -4.7444  -4.6399  -4.6399  -0.6624  -0.4800  -0.3587  -0.3095  -0.3095
     2.6671   3.8576   7.0925   7.0925   7.6444  11.1003  11.6952  11.6952
    11.8325  12.0077  17.2442  17.2442  17.3009  21.2986  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5054-0.5054-0.5054 (  3112 PWs)   bands (ev):

   -79.5116 -79.5116 -79.5116 -10.5147 -10.5147 -10.5147 -10.4199 -10.4199
    -4.5793  -4.5793  -4.5793  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25844123 Ry
     Harris-Foulkes estimate   =    -697.25844123 Ry
     estimated scf accuracy    <          4.2E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01735734 Ry
     hartree contribution      =     235.55872022 Ry
     xc contribution           =    -133.92968685 Ry
     ewald contribution        =    -402.87011491 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.38
   0.00000260   0.00000000   0.00000000          0.38      0.00      0.00
   0.00000000   0.00000260   0.00000000          0.00      0.38      0.00
   0.00000000   0.00000000   0.00000260          0.00      0.00      0.38

     kinetic stress (kbar)  19683.92      0.00      0.00
                                0.00  19683.92      0.00
                                0.00      0.00  19683.92

     local   stress (kbar)  -2524.15      0.00      0.00
                                0.00  -2524.15     -0.00
                                0.00     -0.00  -2524.15

     nonloc. stress (kbar)  15552.94      0.00      0.00
                                0.00  15552.94      0.00
                                0.00      0.00  15552.94

     hartree stress (kbar)  29958.74      0.00      0.00
                                0.00  29958.74      0.00
                                0.00      0.00  29958.74

     exc-cor stress (kbar)   9916.45     -0.00     -0.00
                               -0.00   9916.45     -0.00
                               -0.00     -0.00   9916.45

     corecor stress (kbar) -21349.85     -0.00     -0.00
                               -0.00 -21349.85     -0.00
                               -0.00     -0.00 -21349.85

     ewald   stress (kbar) -51237.67     -0.00      0.00
                               -0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     bfgs converged in   3 scf cycles and   2 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -697.2584412274 Ry
Begin final coordinates
     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743660   1.925743660   1.925743660
O        1.925743660   1.925743660   0.000000000
O        1.925743660   0.000000000   1.925743660
O        0.000000000   1.925743660   1.925743660
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.3569  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)

     celldm(1)=   7.356882  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.989313   0.000000   0.000000 )  
               a(2) = (   0.000000   0.989313   0.000000 )  
               a(3) = (   0.000000   0.000000   0.989313 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.010803  0.000000  0.000000 )  
               b(2) = (  0.000000  1.010803  0.000000 )  
               b(3) = (  0.000000  0.000000  1.010803 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.4946563   0.4946563   0.4946563  )
         3           O   tau(   3) = (   0.4946563   0.4946563   0.0000000  )
         4           O   tau(   4) = (   0.4946563   0.0000000   0.4946563  )
         5           O   tau(   5) = (   0.0000000   0.4946563   0.4946563  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1684671), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3369343), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5054014), wk =   0.0277778
        k(    5) = (   0.0000000   0.1684671   0.1684671), wk =   0.1111111
        k(    6) = (   0.0000000   0.1684671   0.3369343), wk =   0.2222222
        k(    7) = (   0.0000000   0.1684671  -0.5054014), wk =   0.1111111
        k(    8) = (   0.0000000   0.3369343   0.3369343), wk =   0.1111111
        k(    9) = (   0.0000000   0.3369343  -0.5054014), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5054014  -0.5054014), wk =   0.0277778
        k(   11) = (   0.1684671   0.1684671   0.1684671), wk =   0.0740741
        k(   12) = (   0.1684671   0.1684671   0.3369343), wk =   0.2222222
        k(   13) = (   0.1684671   0.1684671  -0.5054014), wk =   0.1111111
        k(   14) = (   0.1684671   0.3369343   0.3369343), wk =   0.2222222
        k(   15) = (   0.1684671   0.3369343  -0.5054014), wk =   0.2222222
        k(   16) = (   0.1684671  -0.5054014  -0.5054014), wk =   0.0555556
        k(   17) = (   0.3369343   0.3369343   0.3369343), wk =   0.0740741
        k(   18) = (   0.3369343   0.3369343  -0.5054014), wk =   0.1111111
        k(   19) = (   0.3369343  -0.5054014  -0.5054014), wk =   0.0555556
        k(   20) = (  -0.5054014  -0.5054014  -0.5054014), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.01 Mb     (     674)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042431

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.413E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     Writing output data file aiida.save

     total cpu time spent up to now is      338.8 secs

     per-process dynamical memory:    61.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.7

     negative rho (up, down):  4.045E-02 0.000E+00

     total cpu time spent up to now is      344.4 secs

     total energy              =    -692.91909972 Ry
     Harris-Foulkes estimate   =    -698.63038725 Ry
     estimated scf accuracy    <       6.56304058 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.144E-02 0.000E+00

     total cpu time spent up to now is      348.8 secs

     total energy              =    -696.22949812 Ry
     Harris-Foulkes estimate   =    -700.08948415 Ry
     estimated scf accuracy    <       7.29499227 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.082E-02 0.000E+00

     total cpu time spent up to now is      353.1 secs

     total energy              =    -697.27605953 Ry
     Harris-Foulkes estimate   =    -697.48186895 Ry
     estimated scf accuracy    <       0.58068404 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.067E-02 0.000E+00

     total cpu time spent up to now is      357.4 secs

     total energy              =    -697.22770186 Ry
     Harris-Foulkes estimate   =    -697.32123252 Ry
     estimated scf accuracy    <       0.16046165 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-04,  avg # of iterations =  2.6

     negative rho (up, down):  4.041E-02 0.000E+00

     total cpu time spent up to now is      361.7 secs

     total energy              =    -697.25730228 Ry
     Harris-Foulkes estimate   =    -697.25862409 Ry
     estimated scf accuracy    <       0.00189641 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      366.3 secs

     total energy              =    -697.25784068 Ry
     Harris-Foulkes estimate   =    -697.25811721 Ry
     estimated scf accuracy    <       0.00037114 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.14E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.049E-02 0.000E+00

     total cpu time spent up to now is      370.7 secs

     total energy              =    -697.25795649 Ry
     Harris-Foulkes estimate   =    -697.25806262 Ry
     estimated scf accuracy    <       0.00017453 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      375.0 secs

     total energy              =    -697.25800020 Ry
     Harris-Foulkes estimate   =    -697.25800096 Ry
     estimated scf accuracy    <       0.00000134 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-09,  avg # of iterations =  4.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      379.5 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800095 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.04E-11,  avg # of iterations =  2.4

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      383.9 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.56E-12,  avg # of iterations =  2.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      388.2 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.66E-13,  avg # of iterations =  2.2

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      392.5 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <          5.4E-12 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.8

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      396.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1685 (  3014 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1896   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3369 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5054 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2511  -0.2511  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.1685 (  3029 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4445
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685 0.3369 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1685-0.5054 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369 0.3369 (  3003 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4965 -10.4841 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5340

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3369-0.5054 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2274   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5054-0.5054 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.1685 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4938 -10.4938 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685 0.3369 (  3033 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2033   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.1685-0.5054 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369 0.3369 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3686  -0.3376  -0.2550  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.9544

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685 0.3369-0.5054 (  3040 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1725   7.9138   8.1442   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1685-0.5054-0.5054 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4113  -0.2623  -0.2623  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369 0.3369 (  3025 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3279  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369 0.3369-0.5054 (  3032 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3369-0.5054-0.5054 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4800  -0.3587  -0.3095  -0.3095
     2.6671   3.8576   7.0925   7.0925   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5054-0.5054-0.5054 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800093 Ry
     estimated scf accuracy    <          5.9E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01672445 Ry
     hartree contribution      =     235.55853759 Ry
     xc contribution           =    -133.92969681 Ry
     ewald contribution        =    -402.87011491 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    4 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =    -0.00000000   -0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.39
   0.00000264   0.00000000   0.00000000          0.39      0.00      0.00
   0.00000000   0.00000264   0.00000000          0.00      0.39      0.00
   0.00000000   0.00000000   0.00000264          0.00      0.00      0.39

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15553.00      0.00      0.00
                                0.00  15553.00      0.00
                                0.00      0.00  15553.00

     hartree stress (kbar)  29958.71     -0.00      0.00
                               -0.00  29958.71     -0.00
                                0.00     -0.00  29958.71

     exc-cor stress (kbar)   9916.45     -0.00     -0.00
                               -0.00   9916.45      0.00
                               -0.00      0.00   9916.45

     corecor stress (kbar) -21349.86     -0.00      0.00
                               -0.00 -21349.86      0.00
                                0.00      0.00 -21349.86

     ewald   stress (kbar) -51237.67     -0.00      0.00
                               -0.00 -51237.67     -0.00
                                0.00     -0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file aiida.save
 
     init_run     :     16.24s CPU     16.44s WALL (       2 calls)
     electrons    :    245.74s CPU    248.17s WALL (       4 calls)
     update_pot   :     20.64s CPU     20.78s WALL (       2 calls)
     forces       :     37.77s CPU     37.96s WALL (       4 calls)
     stress       :     84.12s CPU     84.74s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.59s CPU      0.61s WALL (       2 calls)
     potinit      :      2.38s CPU      2.41s WALL (       2 calls)

     Called by electrons:
     c_bands      :     47.80s CPU     48.23s WALL (      53 calls)
     sum_band     :     85.41s CPU     86.16s WALL (      53 calls)
     v_of_rho     :     10.18s CPU     10.42s WALL (      57 calls)
     v_h          :      0.71s CPU      0.73s WALL (      57 calls)
     v_xc         :     10.70s CPU     10.95s WALL (      65 calls)
     newd         :    107.55s CPU    108.30s WALL (      57 calls)
     mix_rho      :      1.65s CPU      1.68s WALL (      53 calls)

     Called by c_bands:
     init_us_2    :      0.90s CPU      0.90s WALL (     348 calls)
     cegterg      :     43.34s CPU     43.70s WALL (     159 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.02s WALL (     159 calls)
     addusdens    :     71.34s CPU     71.97s WALL (      53 calls)

     Called by *egterg:
     h_psi        :     34.65s CPU     34.79s WALL (     629 calls)
     s_psi        :      1.73s CPU      1.73s WALL (     629 calls)
     g_psi        :      0.24s CPU      0.28s WALL (     464 calls)
     cdiaghg      :      1.17s CPU      1.14s WALL (     617 calls)
     cegterg:over :      2.00s CPU      2.03s WALL (     464 calls)
     cegterg:upda :      1.58s CPU      1.59s WALL (     464 calls)
     cegterg:last :      0.75s CPU      0.75s WALL (     165 calls)

     Called by h_psi:
     h_psi:vloc   :     31.11s CPU     31.19s WALL (     629 calls)
     h_psi:vnl    :      3.36s CPU      3.41s WALL (     629 calls)
     add_vuspsi   :      1.72s CPU      1.77s WALL (     629 calls)

     General routines
     calbec       :      2.34s CPU      2.35s WALL (     812 calls)
     fft          :      7.05s CPU      7.15s WALL (     998 calls)
     ffts         :      0.12s CPU      0.15s WALL (     110 calls)
     fftw         :     31.41s CPU     31.60s WALL (   31493 calls)
     interpolate  :      1.23s CPU      1.21s WALL (     110 calls)
 
     Parallel routines
     fft_scatter  :      4.29s CPU      4.47s WALL (   32601 calls)
 
     PWSCF        :  6m48.94s CPU     6m54.93s WALL

 
   This run was terminated on:  18:46:26  27Oct2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2915574 resources: utime ~3293s, stime ~16s, Rss ~154912, inblocks ~228077, outblocks ~181346

;
.
141 aiida/nodes/54/44/fdd7-8dd4-4800-b63f-63aa49ede02b/path/data-file.xml
a7b7fc630554d1854254c547abaf00ec 129cc42dcd5acc6b909e793b97b5a8595dbc13b1 ? ?
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<?iotk binary="F"?>
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<Root>
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  </HEADER>
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    <PP_CHECK_FLAG type="logical" size="1">
T
    </PP_CHECK_FLAG>
    <LKPOINT_DIR type="logical" size="1">
T
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F
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    <DIRECT_LATTICE_VECTORS>
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    <RECIPROCAL_LATTICE_VECTORS>
      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
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    <NUMBER_OF_SPECIES type="integer" size="1">
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    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
    <SPECIE.1>
      <ATOM_TYPE type="character" size="1" len="3">
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      </ATOM_TYPE>
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    <SPECIE.2>
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    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
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    <SYMM.48>
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      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.48>
  </SYMMETRIES>
  <ELECTRIC_FIELD>
    <HAS_ELECTRIC_FIELD type="logical" size="1">
F
    </HAS_ELECTRIC_FIELD>
    <HAS_DIPOLE_CORRECTION type="logical" size="1">
F
    </HAS_DIPOLE_CORRECTION>
    <FIELD_DIRECTION type="integer" size="1">
         1
    </FIELD_DIRECTION>
    <MAXIMUM_POSITION type="real" size="1">
 5.000000000000000E-001
    </MAXIMUM_POSITION>
    <INVERSE_REGION type="real" size="1">
 1.000000000000000E-001
    </INVERSE_REGION>
    <FIELD_AMPLITUDE type="real" size="1">
 0.000000000000000E+000
    </FIELD_AMPLITUDE>
  </ELECTRIC_FIELD>
  <PLANE_WAVES>
    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
    <WFC_CUTOFF type="real" size="1">
 3.000000000000000E+001
    </WFC_CUTOFF>
    <RHO_CUTOFF type="real" size="1">
 3.000000000000000E+002
    </RHO_CUTOFF>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <GAMMA_ONLY type="logical" size="1">
F
    </GAMMA_ONLY>
    <FFT_GRID nr1="60" nr2="60" nr3="60"/>
    <GVECT_NUMBER type="integer" size="1">
     95769
    </GVECT_NUMBER>
    <SMOOTH_FFT_GRID nr1s="36" nr2s="36" nr3s="36"/>
    <SMOOTH_GVECT_NUMBER type="integer" size="1">
     24207
    </SMOOTH_GVECT_NUMBER>
    <G-VECTORS iotk_link="./gvectors.dat">
      <!--This is a link to the file indicated in the iotk_link attribute-->
    </G-VECTORS>
    <SMALLBOX_FFT_GRID nr1b="60" nr2b="60" nr3b="60"/>
  </PLANE_WAVES>
  <SPIN>
    <LSDA type="logical" size="1">
F
    </LSDA>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <SPIN-ORBIT_CALCULATION type="logical" size="1">
F
    </SPIN-ORBIT_CALCULATION>
    <SPIN-ORBIT_DOMAG type="logical" size="1">
F
    </SPIN-ORBIT_DOMAG>
  </SPIN>
  <MAGNETIZATION_INIT>
    <CONSTRAINT_MAG type="integer" size="1">
         0
    </CONSTRAINT_MAG>
    <NUMBER_OF_SPECIES type="integer" size="1">
         3
    </NUMBER_OF_SPECIES>
    <SPECIE.1>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.1>
    <SPECIE.2>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.2>
    <SPECIE.3>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.3>
    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>
  </MAGNETIZATION_INIT>
  <EXCHANGE_CORRELATION>
    <DFT type="character" size="1" len="20">
SLA  PW   PSX  PSC  
    </DFT>
  </EXCHANGE_CORRELATION>
  <OCCUPATIONS>
    <SMEARING_METHOD type="logical" size="1">
T
    </SMEARING_METHOD>
    <SMEARING_TYPE type="integer" size="1">
         0
    </SMEARING_TYPE>
    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
 1.000000000000000E-002
    </SMEARING_PARAMETER>
    <TETRAHEDRON_METHOD type="logical" size="1">
F
    </TETRAHEDRON_METHOD>
    <FIXED_OCCUPATIONS type="logical" size="1">
F
    </FIXED_OCCUPATIONS>
  </OCCUPATIONS>
  <BRILLOUIN_ZONE>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <MONKHORST_PACK_GRID nk1="6" nk2="6" nk3="6"/>
    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="9.259259259259257E-003"/>
    <K-POINT.2 XYZ="0.000000000000000E+000 0.000000000000000E+000 1.684671446617371E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 3.369342893234742E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.4 XYZ="0.000000000000000E+000 0.000000000000000E+000 -5.054014339852113E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.5 XYZ="0.000000000000000E+000 1.684671446617371E-001 1.684671446617371E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.6 XYZ="0.000000000000000E+000 1.684671446617371E-001 3.369342893234742E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.7 XYZ="0.000000000000000E+000 1.684671446617371E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.8 XYZ="0.000000000000000E+000 3.369342893234742E-001 3.369342893234742E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.9 XYZ="0.000000000000000E+000 3.369342893234742E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.10 XYZ="0.000000000000000E+000 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.11 XYZ="1.684671446617371E-001 1.684671446617371E-001 1.684671446617371E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.12 XYZ="1.684671446617371E-001 1.684671446617371E-001 3.369342893234742E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.13 XYZ="1.684671446617371E-001 1.684671446617371E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.14 XYZ="1.684671446617371E-001 3.369342893234742E-001 3.369342893234742E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.15 XYZ="1.684671446617371E-001 3.369342893234742E-001 -5.054014339852113E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.16 XYZ="1.684671446617371E-001 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.17 XYZ="3.369342893234742E-001 3.369342893234742E-001 3.369342893234742E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.18 XYZ="3.369342893234742E-001 3.369342893234742E-001 -5.054014339852113E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.19 XYZ="3.369342893234742E-001 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.20 XYZ="-5.054014339852113E-001 -5.054014339852113E-001 -5.054014339852113E-001" WEIGHT="9.259259259259257E-003"/>
    <STARTING_K-POINTS type="integer" size="1">
         0
    </STARTING_K-POINTS>
    <NORM-OF-Q type="real" size="1">
 0.000000000000000E+000
    </NORM-OF-Q>
  </BRILLOUIN_ZONE>
  <PARALLELISM>
    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
         1
    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
    <NUMBER_OF_PROCESSORS type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS>
    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_POOL>
    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_IMAGE>
    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
    <NUMBER_OF_PROCESSORS_PER_POT type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_POT>
    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
  </PARALLELISM>
  <CHARGE-DENSITY iotk_link="./charge-density.dat">
    <!--This is a link to the file indicated in the iotk_link attribute-->
  </CHARGE-DENSITY>
  <BAND_STRUCTURE_INFO>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
         1
    </NUMBER_OF_SPIN_COMPONENTS>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
        33
    </NUMBER_OF_ATOMIC_WFC>
    <NUMBER_OF_BANDS type="integer" size="1">
        31
    </NUMBER_OF_BANDS>
    <NUMBER_OF_ELECTRONS type="real" size="1">
 5.200000000000000E+001
    </NUMBER_OF_ELECTRONS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
    <FERMI_ENERGY type="real" size="1">
 4.674749274351142E-001
    </FERMI_ENERGY>
  </BAND_STRUCTURE_INFO>
  <EIGENVALUES>
    <K-POINT.1>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00001/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.1>
    <K-POINT.2>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  1.684671446617371E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00002/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.2>
    <K-POINT.3>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00003/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.3>
    <K-POINT.4>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00004/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.4>
    <K-POINT.5>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.684671446617371E-001  1.684671446617371E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00005/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.5>
    <K-POINT.6>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.684671446617371E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00006/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.6>
    <K-POINT.7>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.684671446617371E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00007/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.7>
    <K-POINT.8>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.369342893234742E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00008/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.8>
    <K-POINT.9>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.369342893234742E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00009/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.9>
    <K-POINT.10>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00010/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.10>
    <K-POINT.11>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  1.684671446617371E-001  1.684671446617371E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00011/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.11>
    <K-POINT.12>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  1.684671446617371E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00012/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.12>
    <K-POINT.13>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  1.684671446617371E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00013/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.13>
    <K-POINT.14>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  3.369342893234742E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00014/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.14>
    <K-POINT.15>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001  3.369342893234742E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00015/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.15>
    <K-POINT.16>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.684671446617371E-001 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00016/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.16>
    <K-POINT.17>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.369342893234742E-001  3.369342893234742E-001  3.369342893234742E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00017/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.17>
    <K-POINT.18>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.369342893234742E-001  3.369342893234742E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00018/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.18>
    <K-POINT.19>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.369342893234742E-001 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00019/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.19>
    <K-POINT.20>
      <K-POINT_COORDS type="real" size="3" columns="3">
-5.054014339852113E-001 -5.054014339852113E-001 -5.054014339852113E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00020/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.20>
  </EIGENVALUES>
  <EIGENVECTORS>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <K-POINT.1>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      2969
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00001/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.1>
    <K-POINT.2>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3014
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00002/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.2>
    <K-POINT.3>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3038
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00003/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.3>
    <K-POINT.4>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00004/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00004/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.4>
    <K-POINT.5>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3029
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00005/gkvectors.dat">
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      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00015/evc.dat">
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      </WFC>
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      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      </NUMBER_OF_GK-VECTORS>
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        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC iotk_link="./K00016/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.16>
    <K-POINT.17>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC iotk_link="./K00018/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC iotk_link="./K00019/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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    <K-POINT.20>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
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      <GK-VECTORS iotk_link="./K00020/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
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      <WFC iotk_link="./K00020/evc.dat">
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    </K-POINT.20>
  </EIGENVECTORS>
</Root>
 

;
.
142 aiida/nodes/54/cb/ . . ? ? . .
143 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/ . . ? ? . .
144 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/path/ . . ? ? . .
145 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/ . . ? ? . .
146 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/.aiida/ . . ?
? . .
147
aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/.aiida/calcinfo.json
a4161e78f225ffb245169d1fb5c6f2e6 3e21e71ade5514e37867fd044f54c5d389074ed8 ? ?
'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF", "./pseudo/bi_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF", "./pseudo/ga_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "54cb1461-49f5-4620-aedc-168078a92cdc"}'
.
148
aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/.aiida/job_tmpl.json
4ffcd7da346cfe734bb6c35f1a0b182c a2065ad8d7871a7505d54e7dad6d57a8812064ea ? ?
'{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-34730", "stdin_name": null}'
.
149
aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/_aiidasubmit.sh
b7e713de81ef78e6b77dd7653f415aa9 57dc2c215bb05e1a2bcd1c6566a5bcb25f67754a ? ?
;#!/bin/bash

#SBATCH --no-requeue
#SBATCH --job-name="aiida-34730"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:30:00
#SBATCH --account=ch3


'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in'  > 'aiida.out' 

;
.
150 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/aiida.in
95e0b0ca42300f62903555e8a89a0861 7c8982627133c76d1845412f6840c74afc1848be ? ?
;&CONTROL
  calculation = 'vc-relax'
  max_seconds = 1710
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  restart_mode = 'from_scratch'
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho = 600
  ecutwfc = 60
  ibrav = 0
  nat = 5
  ntyp = 3
  occupations = 'smearing'
  smearing = 'gaussian'
/
&ELECTRONS
  conv_thr =   1.0000000000d-10
  diagonalization = 'david'
  electron_maxstep = 50
  mixing_beta =   7.0000000000d-01
  mixing_mode = 'plain'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi     208.9804 bi_pbesol_v1.uspp.F.UPF
Ga     69.723 ga_pbesol_v1.uspp.F.UPF
O      15.9994 o_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Bi           0.0000000000       0.0000000000       0.0000000000 
Ga           1.9257436605       1.9257436605       1.9257436605 
O            1.9257436605       1.9257436605       0.0000000000 
O            1.9257436605       0.0000000000       1.9257436605 
O            0.0000000000       1.9257436605       1.9257436605 
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      3.8514873210       0.0000000000       0.0000000000
      0.0000000000       3.8514873210       0.0000000000
      0.0000000000       0.0000000000       3.8514873210

;
.
151 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/out/ . . ? ? .
.
152 aiida/nodes/54/cb/1461-49f5-4620-aedc-168078a92cdc/raw_input/pseudo/ . . ?
? . .
153 aiida/nodes/55/ . . ? ? . .
154 aiida/nodes/55/41/ . . ? ? . .
155 aiida/nodes/55/41/07a3-646e-49c6-802b-f6c56511e3fa/ . . ? ? . .
156 aiida/nodes/55/41/07a3-646e-49c6-802b-f6c56511e3fa/path/ . . ? ? . .
157 aiida/nodes/5e/ . . ? ? . .
158 aiida/nodes/5e/2c/ . . ? ? . .
159 aiida/nodes/5e/2c/c9a6-d05b-4052-81ff-b5d7b62b0daa/ . . ? ? . .
160 aiida/nodes/5e/2c/c9a6-d05b-4052-81ff-b5d7b62b0daa/path/ . . ? ? . .
161 aiida/nodes/71/ . . ? ? . .
162 aiida/nodes/71/38/ . . ? ? . .
163 aiida/nodes/71/38/37bd-4849-4d42-be03-880303c3fd5c/ . . ? ? . .
164 aiida/nodes/71/38/37bd-4849-4d42-be03-880303c3fd5c/path/ . . ? ? . .
165 aiida/nodes/75/ . . ? ? . .
166 aiida/nodes/75/51/ . . ? ? . .
167 aiida/nodes/75/51/7208-af67-45af-9bee-82bbc353291a/ . . ? ? . .
168 aiida/nodes/75/51/7208-af67-45af-9bee-82bbc353291a/path/ . . ? ? . .
169 aiida/nodes/80/ . . ? ? . .
170 aiida/nodes/80/e5/ . . ? ? . .
171 aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/ . . ? ? . .
172 aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/path/ . . ? ? . .
173 aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/raw_input/ . . ? ? . .
174 aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/raw_input/.aiida/ . . ?
? . .
175
aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/raw_input/.aiida/calcinfo.json
8cd7e2552b691144f1445978348d4712 32456608e549bd6a71ea77978cb6c2518863756a ? ?
'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF", "./pseudo/bi_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF", "./pseudo/ga_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "80e5d869-d72b-46db-b211-fb536c1bf44f"}'
.
176
aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/raw_input/.aiida/job_tmpl.json
def8ec6c62810084f0cf0973a8473912 5efe79027a6dbfd04a780cfbe1b5c2a51b381c80 ? ?
'{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-34268", "stdin_name": null}'
.
177
aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/raw_input/_aiidasubmit.sh
9132bec7ae0bbd215a839a6cdb1aac32 751ba7e4412b5d6dc1bc8db589f6fda0d54f02f9 ? ?
;#!/bin/bash

#SBATCH --no-requeue
#SBATCH --job-name="aiida-34268"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:30:00
#SBATCH --account=ch3


'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in'  > 'aiida.out' 

;
.
178 aiida/nodes/80/e5/d869-d72b-46db-b211-fb536c1bf44f/raw_input/aiida.in
e9765c9779495108ad221294b8b9e21e 2190613e115cfe5663a192067a8c87e24fb6ef8c ? ?
;&CONTROL
  calculation = 'vc-relax'
  max_seconds = 1710
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  restart_mode = 'from_scratch'
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho = 600
  ecutwfc = 60
  ibrav = 0
  nat = 5
  nspin = 1
  ntyp = 3
  occupations = 'smearing'
  smearing = 'gaussian'
  starting_magnetization =   0.0000000000d+00
/
&ELECTRONS
  conv_thr =   1.0000000000d-10
  diagonalization = 'david'
  electron_maxstep = 50
  mixing_beta =   7.0000000000d-01
  mixing_mode = 'plain'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi     208.9804 bi_pbesol_v1.uspp.F.UPF
Ga     69.723 ga_pbesol_v1.uspp.F.UPF
O      15.9994 o_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Bi           0.0000000000       0.0000000000       0.0000000000 
Ga           1.9465472150       1.9465472150       1.9465472150 
O            1.9465472150       1.9465472150       0.0000000000 
O            1.9465472150       0.0000000000       1.9465472150 
O            0.0000000000       1.9465472150       1.9465472150 
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      3.8930944300       0.0000000000       0.0000000000
      0.0000000000       3.8930944300       0.0000000000
      0.0000000000       0.0000000000       3.8930944300

;
.
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.
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? . .
181 aiida/nodes/96/ . . ? ? . .
182 aiida/nodes/96/a3/ . . ? ? . .
183 aiida/nodes/96/a3/6ced-de05-4f94-8133-288b9dab2e90/ . . ? ? . .
184 aiida/nodes/96/a3/6ced-de05-4f94-8133-288b9dab2e90/path/ . . ? ? . .
185 aiida/nodes/96/a3/6ced-de05-4f94-8133-288b9dab2e90/path/kpoints.npy
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KZs/B7a355Upmz8EtrfnlSmrPwS2t+eVKas/g8jJbTBftL8HtrfnlSmbPwe2t+eVKZs/B7a355Up
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;
base64
186 aiida/nodes/96/a3/6ced-de05-4f94-8133-288b9dab2e90/path/weights.npy
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base64
187 aiida/nodes/ad/ . . ? ? . .
188 aiida/nodes/ad/87/ . . ? ? . .
189 aiida/nodes/ad/87/a5aa-deb0-417e-9c79-57361f941775/ . . ? ? . .
190 aiida/nodes/ad/87/a5aa-deb0-417e-9c79-57361f941775/path/ . . ? ? . .
191 aiida/nodes/b7/ . . ? ? . .
192 aiida/nodes/b7/28/ . . ? ? . .
193 aiida/nodes/b7/28/46b4-7305-41b4-ab0f-2597f42af545/ . . ? ? . .
194 aiida/nodes/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/ . . ? ? . .
195
aiida/nodes/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF
01a91c1ae91e747e8b24faa8aba71753 f82b0f81b68647707c14290610a4df62f5b18f49 ? ?
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  2.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5D  5  2 10.00      0.00000000000      2.30000000000     -2.58646448600
6S  6  0  2.00      0.00000000000      2.50000000000     -1.63124606400
6P  6  1  2.00      0.00000000000      2.50000000000     -0.84397902100
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Bi                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   15.00000000000      Z valence
 -184.08673571000      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  899                  Number of points in mesh
    3    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       5D  2 10.00
                       6S  0  2.00
                       6P  1  2.00
</PP_HEADER>


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  4.05036734846E-01  5.37164771276E-01  6.66828836254E-01  7.90933772280E-01
  9.05963191004E-01  1.00798724289E+00  1.09268633395E+00  1.15539579447E+00
  1.19117806197E+00  1.19493104465E+00  1.16154419195E+00  1.08611776553E+00
  9.64266493096E-01  7.91973562996E-01  5.99972459021E-01  4.00830259077E-01
  2.13837515063E-01  6.68062049310E-02  1.37289316544E-03 -1.37753612811E-05
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.49208857057E+00
    1    2  2.00574928794E+00
    2    2  3.42773120256E+00
    3    3  6.33668366642E+00
    3    4  4.18369319054E+00
    4    4  4.52776395850E+00
    5    5  6.97706184030E+01
    5    6 -7.70908359817E+01
    6    6  8.51030338397E+01
  </PP_DIJ>
  <PP_QIJ>
    6     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.00000000000E+00
    2  1.00000000000E+00
    3  1.00000000000E+00
    4  1.00000000000E+00
    5  1.00000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
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6P    1  2.00          Wavefunction
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</PP_RHOATOM>

;
.
196 aiida/nodes/b9/ . . ? ? . .
197 aiida/nodes/b9/b8/ . . ? ? . .
198 aiida/nodes/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/ . . ? ? . .
199 aiida/nodes/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ . . ? ? . .
200
aiida/nodes/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF
0947714c5ec847562a98a0ba54ce78fd 82523db3e2cc55cc35ecad0cc4f9c3db3370df54 ? ?
;<PP_INFO>
Generated using Vanderbilt code, version   7  3  6                              
Author: kfg    Generation date:   23    7 2013                              
Automatically converted from original format                                    
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.80000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
3P  3  1  6.00      0.00000000000      1.40000000000     -7.86402274800
3D  3  2 10.00      0.00000000000      1.80000000000     -2.01816814300
4S  4  0  2.00      0.00000000000      1.80000000000     -1.20262001700
4P  4  1  0.00      0.00000000000      1.40000000000     -0.66530081300
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  Ga                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
SLA  PW   PSX  PSC     PBEsol  Exchange-Correlation functional
   19.00000000000      Z valence
 -414.86537836800      Total energy
    0.00000    0.00000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
  871                  Number of points in mesh
    4    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3P  1  6.00
                       3D  2 10.00
                       4S  0  2.00
                       4P  1  0.00
</PP_HEADER>


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<PP_NONLOCAL>
  <PP_BETA>
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 -6.42145099950E-01 -6.65721606637E-01 -6.89017247239E-01 -7.11863077259E-01
 -7.34072413100E-01 -7.55440465820E-01 -7.75744217925E-01 -7.94742601789E-01
 -8.12177035730E-01 -8.27772393852E-01 -8.41238474156E-01 -8.52272051386E-01
 -8.60559587105E-01 -8.65780686587E-01 -8.67612375030E-01 -8.65734275599E-01
 -8.59834746465E-01 -8.49618034560E-01 -8.34812464679E-01 -8.15179668511E-01
 -7.90524799692E-01 -7.60707645912E-01 -7.25654465217E-01 -6.85370309719E-01
 -6.39951486535E-01 -5.89597705639E-01 -5.34623321774E-01 -4.75466935389E-01
 -4.12698458119E-01 -3.47022569669E-01 -2.79277335551E-01 -2.10426578747E-01
 -1.41544482034E-01 -7.37907961457E-02 -8.37504204513E-03  5.34918085827E-02
  1.10659392902E-01  1.62114484784E-01  2.07071897008E-01  2.45078494478E-01
  2.76127379283E-01  3.00777100869E-01  3.20267846859E-01  3.36622985706E-01
  3.52719976702E-01  3.72309665050E-01  3.99957512343E-01  4.40874843185E-01
  5.00603539407E-01  5.84515086219E-01  6.97086669682E-01  8.40926343510E-01
  1.01554111837E+00  1.21588331553E+00  1.43078220636E+00  1.64148472499E+00
  1.82071214117E+00  1.93291879868E+00  1.93685544134E+00  1.79215537863E+00
  1.47251209162E+00  9.89637058667E-01  4.30613346161E-01  4.63881593147E-02
 -3.75619344762E-03  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00
  </PP_BETA>
  <PP_DIJ>
    9                  Number of nonzero Dij
    1    1  2.00335110426E-01
    1    2  4.24321521352E+00
    2    2 -2.75702474273E+00
    3    3 -3.13801533469E+00
    3    4  5.28822462741E+00
    4    4  1.84913040926E+01
    5    5  1.24642569298E+02
    5    6 -1.34306527520E+02
    6    6  1.44494534350E+02
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  1.15000000000E+00
    2  1.15000000000E+00
    3  1.15000000000E+00
    4  1.15000000000E+00
    5  1.15000000000E+00
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -6.79245254596E-01    Q_int
  0.00000000000E+00  6.66384966736E-13  2.71129826191E-12  6.20544197821E-12
  1.12223520523E-11  1.78385027444E-11  2.61334148352E-11  3.61897676724E-11
  4.80935151987E-11  6.19340061035E-11  7.78041082397E-11  9.58003374579E-11
  1.16022991009E-10  1.38576285679E-10  1.63568500816E-10  1.91112126426E-10
  2.21324016512E-10  2.54325547838E-10  2.90242784307E-10  3.29206647160E-10
  3.71353091175E-10  4.16823287105E-10  4.65763810550E-10  5.18326837495E-10
  5.74670346753E-10  6.34958329541E-10  6.99361006449E-10  7.68055052051E-10
  8.41223827432E-10  9.19057620904E-10  1.00175389719E-09  1.08951755537E-09
  1.18256119595E-09  1.28110539721E-09  1.38537900141E-09  1.49561941094E-09
  1.61207289493E-09  1.73499490661E-09  1.86465041179E-09  2.00131422892E-09
  2.14527138107E-09  2.29681746015E-09  2.45625900410E-09  2.62391388709E-09
  2.80011172357E-09  2.98519428633E-09  3.17951593931E-09  3.38344408554E-09
  3.59735963068E-09  3.82165746290E-09  4.05674694948E-09  4.30305245076E-09
  4.56101385218E-09  4.83108711472E-09  5.11374484479E-09  5.40947688391E-09
  5.71879091899E-09  6.04221311400E-09  6.38028876362E-09  6.73358296976E-09
  7.10268134165E-09  7.48819072044E-09  7.89073992898E-09  8.31098054779E-09
  8.74958771818E-09  9.20726097320E-09  9.68472509774E-09  1.01827310185E-08
  1.07020567248E-08  1.12435082223E-08  1.18079205183E-08  1.23961586433E-08
  1.30091187069E-08  1.36477289903E-08  1.43129510782E-08  1.50057810284E-08
  1.57272505833E-08  1.64784284229E-08  1.72604214619E-08  1.80743761915E-08
  1.89214800680E-08  1.98029629499E-08  2.07200985842E-08  2.16742061458E-08
  2.26666518287E-08  2.36988504938E-08  2.47722673734E-08  2.58884198347E-08
  2.70488792054E-08  2.82552726616E-08  2.95092851822E-08  3.08126615706E-08
  3.21672085467E-08  3.35747969120E-08  3.50373637887E-08  3.65569149380E-08
  3.81355271577E-08  3.97753507631E-08  4.14786121551E-08  4.32476164755E-08
  4.50847503562E-08  4.69924847625E-08  4.89733779358E-08  5.10300784374E-08
  5.31653282992E-08  5.53819662822E-08  5.76829312487E-08  6.00712656514E-08
  6.25501191430E-08  6.51227523114E-08  6.77925405435E-08  7.05629780241E-08
  7.34376818716E-08  7.64203964190E-08  7.95149976412E-08  8.27254977368E-08
  8.60560498684E-08  8.95109530666E-08  9.30946573039E-08  9.68117687446E-08
  1.00667055176E-07  1.04665451628E-07  1.08812066186E-07  1.13112186006E-07
  1.17571283540E-07  1.22195022969E-07  1.26989266871E-07  1.31960083106E-07
  1.37113751948E-07  1.42456773465E-07  1.47995875143E-07  1.53738019788E-07
  1.59690413691E-07  1.65860515078E-07  1.72256042853E-07  1.78884985646E-07
  1.85755611165E-07  1.92876475880E-07  2.00256435040E-07  2.07904653030E-07
  2.15830614090E-07  2.24044133411E-07  2.32555368601E-07  2.41374831554E-07
  2.50513400732E-07  2.59982333868E-07  2.69793281100E-07  2.79958298576E-07
  2.90489862509E-07  3.01400883732E-07  3.12704722748E-07  3.24415205300E-07
  3.36546638482E-07  3.49113827399E-07  3.62132092410E-07  3.75617286960E-07
  3.89585816029E-07  4.04054655214E-07  4.19041370477E-07  4.34564138566E-07
  4.50641768141E-07  4.67293721633E-07  4.84540137853E-07  5.02401855379E-07
  5.20900436751E-07  5.40058193499E-07  5.59898212032E-07  5.80444380422E-07
  6.01721416106E-07  6.23754894544E-07  6.46571278866E-07  6.70197950534E-07
  6.94663241065E-07  7.19996464841E-07  7.46227953050E-07  7.73389088799E-07
  8.01512343423E-07  8.30631314055E-07  8.60780762483E-07  8.91996655338E-07
  9.24316205672E-07  9.57777915959E-07  9.92421622574E-07  1.02828854180E-06
  1.06542131743E-06  1.10386406995E-06  1.14366244749E-06  1.18486367848E-06
  1.22751662609E-06  1.27167184457E-06  1.31738163753E-06  1.36470011821E-06
  1.41368327177E-06  1.46438901979E-06  1.51687728693E-06  1.57121006989E-06
  1.62745150871E-06  1.68566796056E-06  1.74592807598E-06  1.80830287783E-06
  1.87286584279E-06  1.93969298583E-06  2.00886294740E-06  2.08045708372E-06
  2.15455956004E-06  2.23125744721E-06  2.31064082145E-06  2.39280286751E-06
  2.47783998547E-06  2.56585190102E-06  2.65694177961E-06  2.75121634441E-06
  2.84878599837E-06  2.94976495032E-06  3.05427134545E-06  3.16242740015E-06
  3.27435954151E-06  3.39019855144E-06  3.51007971579E-06  3.63414297843E-06
  3.76253310060E-06  3.89539982565E-06  4.03289804931E-06  4.17518799576E-06
  4.32243539958E-06  4.47481169396E-06  4.63249420506E-06  4.79566635312E-06
  4.96451786018E-06  5.13924496488E-06  5.32005064442E-06  5.50714484395E-06
  5.70074471375E-06  5.90107485419E-06  6.10836756904E-06  6.32286312714E-06
  6.54481003281E-06  6.77446530531E-06  7.01209476759E-06  7.25797334459E-06
  7.51238537150E-06  7.77562491218E-06  8.04799608819E-06  8.32981341858E-06
  8.62140217104E-06  8.92309872442E-06  9.23525094339E-06  9.55821856520E-06
  9.89237359920E-06  1.02381007394E-05  1.05957977907E-05  1.09658761082E-05
  1.13487610523E-05  1.17448924568E-05  1.21547251132E-05  1.25787292707E-05
  1.30173911516E-05  1.34712134837E-05  1.39407160497E-05  1.44264362541E-05
  1.49289297080E-05  1.54487708325E-05  1.59865534814E-05  1.65428915832E-05
  1.71184198033E-05  1.77137942272E-05  1.83296930646E-05  1.89668173755E-05
  1.96258918187E-05  2.03076654235E-05  2.10129123845E-05  2.17424328815E-05
  2.24970539230E-05  2.32776302165E-05  2.40850450637E-05  2.49202112832E-05
  2.57840721597E-05  2.66776024222E-05  2.76018092500E-05  2.85577333075E-05
  2.95464498103E-05  3.05690696197E-05  3.16267403703E-05  3.27206476274E-05
  3.38520160778E-05  3.50221107527E-05  3.62322382845E-05  3.74837481967E-05
  3.87780342290E-05  4.01165356961E-05  4.15007388831E-05  4.29321784755E-05
  4.44124390256E-05  4.59431564550E-05  4.75260195943E-05  4.91627717588E-05
  5.08552123614E-05  5.26051985626E-05  5.44146469573E-05  5.62855352981E-05
  5.82199042554E-05  6.02198592141E-05  6.22875721050E-05  6.44252832726E-05
  6.66353033763E-05  6.89200153254E-05  7.12818762470E-05  7.37234194839E-05
  7.62472566234E-05  7.88560795527E-05  8.15526625415E-05  8.43398643472E-05
  8.72206303416E-05  9.01979946560E-05  9.32750823412E-05  9.64551115386E-05
  9.97413956594E-05  1.03137345566E-04  1.06646471751E-04  1.10272386513E-04
  1.14018806109E-04  1.17889552901E-04  1.21888557461E-04  1.26019860650E-04
  1.30287615650E-04  1.34696089941E-04  1.39249667216E-04  1.43952849221E-04
  1.48810257501E-04  1.53826635054E-04  1.59006847859E-04  1.64355886279E-04
  1.69878866310E-04  1.75581030662E-04  1.81467749648E-04  1.87544521870E-04
  1.93816974657E-04  2.00290864253E-04  2.06972075703E-04  2.13866622427E-04
  2.20980645439E-04  2.28320412172E-04  2.35892314880E-04  2.43702868566E-04
  2.51758708398E-04  2.60066586564E-04  2.68633368509E-04  2.77466028497E-04
  2.86571644453E-04  2.95957391997E-04  3.05630537612E-04  3.15598430880E-04
  3.25868495677E-04  3.36448220276E-04  3.47345146229E-04  3.58566855952E-04
  3.70120958896E-04  3.82015076182E-04  3.94256823588E-04  4.06853792737E-04
  4.19813530364E-04  4.33143515481E-04  4.46851134299E-04  4.60943652710E-04
  4.75428186156E-04  4.90311666658E-04  5.05600806815E-04  5.21302060508E-04
  5.37421580081E-04  5.53965169715E-04  5.70938234719E-04  5.88345726413E-04
  6.06192082289E-04  6.24481161086E-04  6.43216172405E-04  6.62399600452E-04
  6.82033121492E-04  7.02117514525E-04  7.22652564723E-04  7.43636959060E-04
  7.65068173606E-04  7.86942351854E-04  8.09254173450E-04  8.31996712628E-04
  8.55161285627E-04  8.78737286281E-04  9.02712008972E-04  9.27070458032E-04
  9.51795142649E-04  9.76865856251E-04  1.00225943930E-03  1.02794952433E-03
  1.05390626198E-03  1.08009602673E-03  1.10648110099E-03  1.13301933591E-03
  1.15966378752E-03  1.18636232633E-03  1.21305721875E-03  1.23968467833E-03
  1.26617438479E-03  1.29244896881E-03  1.31842346010E-03  1.34400469646E-03
  1.36909069125E-03  1.39356995648E-03  1.41732077857E-03  1.44021044392E-03
  1.46209441073E-03  1.48281542387E-03  1.50220256906E-03  1.52007026240E-03
  1.53621717135E-03  1.55042506266E-03  1.56245757282E-03  1.57205889612E-03
  1.57895238532E-03  1.58283905952E-03  1.58339601359E-03  1.58027472325E-03
  1.57309923958E-03  1.56146426628E-03  1.54493311300E-03  1.52303551731E-03
  1.49526532783E-03  1.46107804073E-03  1.41988818101E-03  1.37106652032E-03
  1.31393712200E-03  1.24777420406E-03  1.17179881054E-03  1.08517528082E-03
  9.87007506721E-04  8.76334966402E-04  7.52128523993E-04  6.13285983467E-04
  4.58627384999E-04  2.86890031789E-04  9.67232350758E-05 -1.13317235097E-04
 -3.44775005970E-04 -5.99299277681E-04 -8.78651331091E-04 -1.18471138046E-03
 -1.51948578343E-03 -1.88511462050E-03 -2.28387965585E-03 -2.71821269073E-03
 -3.19070432013E-03 -3.70411310229E-03 -4.26137514994E-03 -4.86561415052E-03
 -5.52015182121E-03 -6.22851880295E-03 -6.99446599518E-03 -7.82197633076E-03
 -8.71527698766E-03 -9.67885203057E-03 -1.07174554719E-02 -1.18361247377E-02
 -1.30401945178E-02 -1.43353109768E-02 -1.57274462926E-02 -1.72229134859E-02
 -1.88283814935E-02 -2.05508904329E-02 -2.23978669909E-02 -2.43771398661E-02
 -2.64969551751E-02 -2.87659917265E-02 -3.11933760484E-02 -3.37886970420E-02
 -3.65620201158E-02 -3.95239006377E-02 -4.26853965228E-02 -4.60580797512E-02
 -4.96540465911E-02 -5.34859262727E-02 -5.75668878366E-02 -6.19106448497E-02
 -6.65314576505E-02 -7.14441327587E-02 -7.66640190428E-02 -8.22070002131E-02
 -8.80894831635E-02 -9.43283816511E-02 -1.00941094764E-01 -1.07945479587E-01
 -1.15359817430E-01 -1.23202772955E-01 -1.31493345485E-01 -1.40250811751E-01
 -1.49494659277E-01 -1.59244509605E-01 -1.69520030488E-01 -1.80340836186E-01
 -1.91726374973E-01 -2.03695802940E-01 -2.16267843196E-01 -2.29460629567E-01
 -2.43291533926E-01 -2.57776976310E-01 -2.72932217072E-01 -2.88771130352E-01
 -3.05305958301E-01 -3.22547045587E-01 -3.40502553905E-01 -3.59178156399E-01
 -3.78576712132E-01 -3.98697921048E-01 -4.19537960164E-01 -4.41089102124E-01
 -4.63339317675E-01 -4.86271864088E-01 -5.09864862115E-01 -5.34090864645E-01
 -5.58916420895E-01 -5.84301640671E-01 -6.10199764023E-01 -6.36556742401E-01
 -6.63310838319E-01 -6.90392251377E-01 -7.17722779437E-01 -7.45215524628E-01
 -7.72774654739E-01 -8.00295231420E-01 -8.27663117319E-01 -8.54754974979E-01
 -8.81438370743E-01 -9.07571997251E-01 -9.33006028103E-01 -9.57582618013E-01
 -9.81136561130E-01 -1.00349611917E+00 -1.02448402949E+00 -1.04391870124E+00
 -1.06161560516E+00 -1.07738885948E+00 -1.09105301083E+00 -1.10242500478E+00
 -1.11132633623E+00 -1.11758536492E+00 -1.12103977644E+00 -1.12153916420E+00
 -1.11894770364E+00 -1.11314688613E+00 -1.10403827794E+00 -1.09154626872E+00
 -1.07562077556E+00 -1.05623987204E+00 -1.03341231823E+00 -1.00717997562E+00
 -9.77620100322E-01 -9.44847516845E-01 -9.09016679286E-01 -8.70323622346E-01
 -8.29007782943E-01 -7.85353622703E-01 -7.39691885887E-01 -6.92400163636E-01
 -6.43902173082E-01 -5.94664758406E-01 -5.45191027987E-01 -4.96007191170E-01
 -4.47639468310E-01 -4.00576903495E-01 -3.55216973033E-01 -3.11890197379E-01
 -2.70890390846E-01 -2.32473569657E-01 -1.96853902781E-01 -1.64200288727E-01
 -1.34633684772E-01 -1.08225203960E-01 -8.49950652776E-02 -6.49123786392E-02
 -4.78958102399E-02 -3.38150975226E-02 -2.24934547091E-02 -1.37108874829E-02
 -7.20853644036E-03 -2.69422287797E-03  1.50489151312E-04  1.66128855098E-03
  2.17962668089E-03  2.03818269297E-03  1.54291605771E-03  9.51945646709E-04
  4.52844419664E-04  1.42565169918E-04  1.88770392686E-05  1.43178409186E-07
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00  0.00000000000E+00
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</PP_RHOATOM>

;
.
201 aiida/nodes/bc/ . . ? ? . .
202 aiida/nodes/bc/5d/ . . ? ? . .
203 aiida/nodes/bc/5d/54cc-1759-4cb8-807b-e4de4dbcfbeb/ . . ? ? . .
204 aiida/nodes/bc/5d/54cc-1759-4cb8-807b-e4de4dbcfbeb/path/ . . ? ? . .
205 aiida/nodes/c2/ . . ? ? . .
206 aiida/nodes/c2/1b/ . . ? ? . .
207 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/ . . ? ? . .
208 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/path/ . . ? ? . .
209 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/ . . ? ? . .
210 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/.aiida/ . . ?
? . .
211
aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/.aiida/calcinfo.json
7d23585eaf85a39cc62d944183a50054 2ce3d8a886251a40c9a7bb89c30970169eadc5b6 ? ?
'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/b7/28/46b4-7305-41b4-ab0f-2597f42af545/path/bi_pbesol_v1.uspp.F.UPF", "./pseudo/bi_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b9/b8/e482-dd5a-45df-a8de-7aae4176eef5/path/ga_pbesol_v1.uspp.F.UPF", "./pseudo/ga_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "c21b3526-949a-4f33-b3ae-ff4fa2250501"}'
.
212
aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/.aiida/job_tmpl.json
e967976819ba4d296ec22fb223879ff2 81ea8bc51c9085cf70f82b622499b8d9c7132ad8 ? ?
'{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-35009", "stdin_name": null}'
.
213
aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/_aiidasubmit.sh
eaa8fb44405472be65304db65bf6e92b c0c5517048a67379e4a90a37845d780156abcefd ? ?
;#!/bin/bash

#SBATCH --no-requeue
#SBATCH --job-name="aiida-35009"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --time=00:30:00
#SBATCH --account=ch3


'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in'  > 'aiida.out' 

;
.
214 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/aiida.in
2ff0eca620394a469413395929a46f04 5ba16b02e8499164d042c88a54366743833b3a6c ? ?
;&CONTROL
  calculation = 'vc-relax'
  max_seconds = 1710
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  restart_mode = 'from_scratch'
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho = 600
  ecutwfc = 60
  ibrav = 0
  nat = 5
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'gaussian'
  starting_magnetization(1) =   5.0000000000d-01
  starting_magnetization(2) =   5.0000000000d-01
  starting_magnetization(3) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   1.0000000000d-10
  diagonalization = 'david'
  electron_maxstep = 50
  mixing_beta =   7.0000000000d-01
  mixing_mode = 'plain'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Bi     208.9804 bi_pbesol_v1.uspp.F.UPF
Ga     69.723 ga_pbesol_v1.uspp.F.UPF
O      15.9994 o_pbesol_v1.2.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Bi           0.0000000000       0.0000000000       0.0000000000 
Ga           1.9257436605       1.9257436605       1.9257436605 
O            1.9257436605       1.9257436605       0.0000000000 
O            1.9257436605       0.0000000000       1.9257436605 
O            0.0000000000       1.9257436605       1.9257436605 
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
      3.8514873210       0.0000000000       0.0000000000
      0.0000000000       3.8514873210       0.0000000000
      0.0000000000       0.0000000000       3.8514873210

;
.
215 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/out/ . . ? ? .
.
216 aiida/nodes/c2/1b/3526-949a-4f33-b3ae-ff4fa2250501/raw_input/pseudo/ . . ?
? . .
217 aiida/nodes/c2/5d/ . . ? ? . .
218 aiida/nodes/c2/5d/9583-b171-4029-8039-3f187e85c551/ . . ? ? . .
219 aiida/nodes/c2/5d/9583-b171-4029-8039-3f187e85c551/path/ . . ? ? . .
220 aiida/nodes/c2/5d/9583-b171-4029-8039-3f187e85c551/path/kpoints.npy
117f3f460fcb499971b1d5f7c55fb357 0548d3e0b445615be2a74676eddccf81ff2d0df4 ? ?
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OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
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KZs/ALa355Upmz8AtrfnlSmrPwC2t+eVKas/gcjJbTBftL8AtrfnlSmbPwC2t+eVKZs/ALa355Up
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vwAAAAAAAAAAALa355Upmz8AtrfnlSmrP4HIyW0wX7S/ALa355Upmz8AtrfnlSmrP4HIyW0wX7S/
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;
base64
221 aiida/nodes/c2/5d/9583-b171-4029-8039-3f187e85c551/path/weights.npy
787c8e051634d161bc5a0a317da15da4 8d88a37e519b676804c503d751a79b3a967865cd ? ?
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JzogKDIwLCksIH0gICAgICAgICAgIApnL6G9hPaCPxrHcRzHcaw/GsdxHMdxrD8ax3Ecx3GcPxzH
cRzHcbw/HMdxHMdxzD8cx3Ecx3G8PxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9rI/HMdx
HMdxzD8cx3Ecx3G8PxzHcRzHccw/HMdxHMdxzD8ax3Ecx3GsP2cvob2E9rI/HMdxHMdxvD8ax3Ec
x3GsP2cvob2E9oI/
;
base64
222 aiida/nodes/ce/ . . ? ? . .
223 aiida/nodes/ce/ed/ . . ? ? . .
224 aiida/nodes/ce/ed/146d-8281-47ec-9b20-0ebe8a0b0fe6/ . . ? ? . .
225 aiida/nodes/ce/ed/146d-8281-47ec-9b20-0ebe8a0b0fe6/path/ . . ? ? . .
226 aiida/nodes/da/ . . ? ? . .
227 aiida/nodes/da/78/ . . ? ? . .
228 aiida/nodes/da/78/f3b5-1a66-41ce-ba06-b1bffa4ca9da/ . . ? ? . .
229 aiida/nodes/da/78/f3b5-1a66-41ce-ba06-b1bffa4ca9da/path/ . . ? ? . .
230 aiida/nodes/e2/ . . ? ? . .
231 aiida/nodes/e2/7f/ . . ? ? . .
232 aiida/nodes/e2/7f/68ba-4cde-4324-936b-d362e91ecb39/ . . ? ? . .
233 aiida/nodes/e2/7f/68ba-4cde-4324-936b-d362e91ecb39/path/ . . ? ? . .
234 aiida/nodes/e9/ . . ? ? . .
235 aiida/nodes/e9/bc/ . . ? ? . .
236 aiida/nodes/e9/bc/b272-7add-4ec8-99ae-52d28e738bc6/ . . ? ? . .
237 aiida/nodes/e9/bc/b272-7add-4ec8-99ae-52d28e738bc6/path/ . . ? ? . .
238
aiida/nodes/e9/bc/b272-7add-4ec8-99ae-52d28e738bc6/path/atomic_positions_relax.npy
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254 aiida/nodes/ee/ . . ? ? . .
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257 aiida/nodes/ee/c0/5e9d-c1a0-4b96-993f-6ee4133dde46/path/ . . ? ? . .
258 aiida/nodes/ef/ . . ? ? . .
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261 aiida/nodes/ef/0a/10bb-799a-440d-a0da-cb41b5a23959/path/ . . ? ? . .
262 aiida/nodes/f0/ . . ? ? . .
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265 aiida/nodes/f0/4c/434e-181d-4c58-8bc8-1a0dc26209c1/path/ . . ? ? . .
266 aiida/nodes/f1/ . . ? ? . .
267 aiida/nodes/f1/8c/ . . ? ? . .
268 aiida/nodes/f1/8c/84da-7fb6-42ac-8cdd-f8e9dfe79423/ . . ? ? . .
269 aiida/nodes/f1/8c/84da-7fb6-42ac-8cdd-f8e9dfe79423/path/ . . ? ? . .
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272 aiida/nodes/f1/8c/84da-7fb6-42ac-8cdd-f8e9dfe79423/path/aiida.out
1761d0b32cdd99fcb1d925d77ef1e995 ff217174a02b1afeb74cd28ef5c54b539307c763 ? ?
;
     Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     K-points division:     npool     =       8
     Reading input from aiida.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
     nstep                     =           50


     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.73 Mb     (   95769)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042431

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.413E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     total cpu time spent up to now is       12.1 secs

     per-process dynamical memory:    63.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.8

     negative rho (up, down):  4.004E-02 0.000E+00

     total cpu time spent up to now is       16.6 secs

     total energy              =    -692.90615545 Ry
     Harris-Foulkes estimate   =    -698.62259509 Ry
     estimated scf accuracy    <       6.56903638 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.109E-02 0.000E+00

     total cpu time spent up to now is       21.0 secs

     total energy              =    -696.22447938 Ry
     Harris-Foulkes estimate   =    -700.09819601 Ry
     estimated scf accuracy    <       7.32924174 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.053E-02 0.000E+00

     total cpu time spent up to now is       25.3 secs

     total energy              =    -697.27599411 Ry
     Harris-Foulkes estimate   =    -697.48321817 Ry
     estimated scf accuracy    <       0.58414006 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.2

     negative rho (up, down):  4.051E-02 0.000E+00

     total cpu time spent up to now is       29.5 secs

     total energy              =    -697.22670387 Ry
     Harris-Foulkes estimate   =    -697.32134446 Ry
     estimated scf accuracy    <       0.16114343 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-04,  avg # of iterations =  2.4

     negative rho (up, down):  4.032E-02 0.000E+00

     total cpu time spent up to now is       33.9 secs

     total energy              =    -697.25729064 Ry
     Harris-Foulkes estimate   =    -697.25838743 Ry
     estimated scf accuracy    <       0.00160494 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-06,  avg # of iterations =  4.8

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       38.5 secs

     total energy              =    -697.25786230 Ry
     Harris-Foulkes estimate   =    -697.25810961 Ry
     estimated scf accuracy    <       0.00033162 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.38E-07,  avg # of iterations =  2.9

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       42.9 secs

     total energy              =    -697.25795542 Ry
     Harris-Foulkes estimate   =    -697.25806594 Ry
     estimated scf accuracy    <       0.00018040 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       47.2 secs

     total energy              =    -697.25800045 Ry
     Harris-Foulkes estimate   =    -697.25800142 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-09,  avg # of iterations =  2.8

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       51.6 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.11E-11,  avg # of iterations =  3.9

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       56.1 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          8.3E-10 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-12,  avg # of iterations =  2.5

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is       60.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5109 -79.5109 -79.5109 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1895  -0.1895  -0.1895   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5113 -79.5110 -79.5110 -10.5160 -10.5064 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2052  -0.2052  -0.1896   0.4854   0.8527
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2360  -0.2360  -0.1897  -0.1778   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.5025 -10.4644 -10.4611 -10.4611 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4707  -0.2511  -0.2511  -0.1898   0.8525
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.5076 -10.4969 -10.4528 -10.4446 -10.4445
    -6.5563  -4.6706  -4.6442  -0.2275  -0.2069  -0.2021   0.3590   0.6525
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9989  16.0337  17.1775  17.3154  17.5243  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5110 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2759  -0.2340  -0.2029  -0.1967   0.5934
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4855  -0.2933  -0.2482  -0.2024   0.5933
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5786

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5112 -79.5110 -79.5110 -10.4965 -10.4841 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3490  -0.2318  -0.2272   0.1976
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  23.5339

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5624  -0.3872  -0.2425  -0.2274   0.1061
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5111 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6635  -0.4396  -0.2397  -0.2397  -0.0838
     2.0193   6.0688   8.0394   8.4374   8.4374  10.3183  10.3183  10.5854
    11.8142  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4938 -10.4938 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2357  -0.2196  -0.2196   0.3659   0.3659
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9719  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4871 -10.4708 -10.4660 -10.4649 -10.4502
    -5.9939  -4.7719  -4.6393  -0.2848  -0.2537  -0.2244  -0.2033   0.3789
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2501  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5110 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3008  -0.2702  -0.2172   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6117  -4.7250  -4.6663  -0.3685  -0.3375  -0.2550  -0.2459   0.0345
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.6253

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5638  -0.3694  -0.2674  -0.2471  -0.0314
     2.2047   5.1725   7.9138   8.1442   9.1383   9.8917  10.8129  10.9693
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5110 -10.5213 -10.4732 -10.4732 -10.4621 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6631  -0.4112  -0.2622  -0.2622  -0.1953
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4167  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7268

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5112 -79.5111 -79.5111 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3601  -0.3601  -0.3279  -0.2866  -0.2866
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.5043 -10.5012 -10.4896 -10.4411 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5841  -0.3515  -0.3441  -0.3118  -0.2880
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5558  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6623  -0.4799  -0.3586  -0.3095  -0.3095
     2.6672   3.8576   7.0926   7.0926   7.6444  11.1003  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5111 -79.5111 -79.5111 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6618  -0.6618  -0.3343  -0.3343  -0.3343
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          9.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01660700 Ry
     hartree contribution      =     235.55840439 Ry
     xc contribution           =    -133.92968106 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =    -0.00000000   -0.00000000    0.00000000
     atom    4 type  3   force =    -0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.25
   0.00000170   0.00000000   0.00000000          0.25      0.00      0.00
   0.00000000   0.00000170   0.00000000          0.00      0.25      0.00
   0.00000000   0.00000000   0.00000170          0.00      0.00      0.25

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15552.88      0.00      0.00
                                0.00  15552.88      0.00
                                0.00      0.00  15552.88

     hartree stress (kbar)  29958.70      0.00     -0.00
                                0.00  29958.70      0.00
                               -0.00      0.00  29958.70

     exc-cor stress (kbar)   9916.46      0.00      0.00
                                0.00   9916.46      0.00
                                0.00      0.00   9916.46

     corecor stress (kbar) -21349.86     -0.00     -0.00
                               -0.00 -21349.86     -0.00
                               -0.00     -0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     BFGS Geometry Optimization

     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =    -697.2580009359 Ry
Begin final coordinates
     new unit-cell volume =    385.55117 a.u.^3 (    57.13279 Ang^3 )

CELL_PARAMETERS (angstrom)
   3.851487321   0.000000000   0.000000000
   0.000000000   3.851487321   0.000000000
   0.000000000   0.000000000   3.851487321

ATOMIC_POSITIONS (angstrom)
Bi       0.000000000   0.000000000   0.000000000
Ga       1.925743661   1.925743661   1.925743661
O        1.925743661   1.925743661   0.000000000
O        1.925743661   0.000000000   1.925743661
O        0.000000000   1.925743661   1.925743661
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2537    1005    293                95769    24207    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.2783  a.u.
     unit-cell volume          =     385.5512 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        52.00
     number of Kohn-Sham states=           31
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PSX  PSC ( 1  4 10  8 0 0)

     celldm(1)=   7.278256  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Bi read from file:
     ./pseudo/bi_pbesol_v1.uspp.F.UPF
     MD5 check sum: 01a91c1ae91e747e8b24faa8aba71753
     Pseudo is Ultrasoft + core correction, Zval = 15.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ga read from file:
     ./pseudo/ga_pbesol_v1.uspp.F.UPF
     MD5 check sum: 0947714c5ec847562a98a0ba54ce78fd
     Pseudo is Ultrasoft + core correction, Zval = 19.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.150   1.150   1.150
                                                       1.150   1.150

     PseudoPot. # 3 for O  read from file:
     ./pseudo/o_pbesol_v1.2.uspp.F.UPF
     MD5 check sum: 501638753501ef6325af9037351f7734
     Pseudo is Ultrasoft + core correction, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Bi            15.00   208.98040     Bi( 1.00)
        Ga            19.00    69.72300     Ga( 1.00)
        O              6.00    15.99940     O ( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   6C2'  6C4   3C2   i     6S4   8S6   3s_h  6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00  1.00  1.00 -1.00
E_g    2.00 -1.00  0.00  0.00  2.00  2.00  0.00 -1.00  2.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  1.00  0.00 -1.00 -1.00
T_2g   3.00  0.00  1.00 -1.00 -1.00  3.00 -1.00  0.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00 -1.00 -1.00  1.00
E_u    2.00 -1.00  0.00  0.00  2.00 -2.00  0.00  1.00 -2.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00 -1.00  0.00  1.00  1.00
T_2u   3.00  0.00  1.00 -1.00 -1.00 -3.00  1.00  0.00  1.00 -1.00

     the symmetry operations in each class:
     E        1
     3C2      2    4    3
     6C2'     5    6   14   13   10    9
     6C4      7    8   15   16   12   11
     8C3     17   19   20   18   24   21   22   23
     i       25
     3s_h    26   28   27
     6s_d    29   30   38   37   34   33
     6S4     31   32   39   40   36   35
     8S6     41   43   44   42   48   45   46   47

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Bi  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ga  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.5000000   0.5000000   0.0000000  )
         4           O   tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           O   tau(   5) = (   0.0000000   0.5000000   0.5000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Bi  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ga  tau(   2) = (  0.5000000  0.5000000  0.5000000  )
         3           O   tau(   3) = (  0.5000000  0.5000000  0.0000000  )
         4           O   tau(   4) = (  0.5000000  0.0000000  0.5000000  )
         5           O   tau(   5) = (  0.0000000  0.5000000  0.5000000  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0555556
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0555556
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.1111111
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.2222222
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.1111111
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.1111111
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.1111111
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0277778
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0740741
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.2222222
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.1111111
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.2222222
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.2222222
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0555556
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0740741
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.1111111
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0555556
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0092593

     Dense  grid:    95769 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    24207 G-vectors     FFT dimensions: (  36,  36,  36)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.44 Mb     (    3048,   31)
        NL pseudopotentials             3.49 Mb     (    3048,   75)
        Each V/rho on FFT grid          3.30 Mb     (  216000)
        Each G-vector array             0.73 Mb     (   95769)
        G-vector shells                 0.01 Mb     (     674)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         5.77 Mb     (    3048,  124)
        Each subspace H/S matrix        0.23 Mb     (     124,  124)
        Each <psi_i|beta_j> matrix      0.04 Mb     (      75,   31)
        Arrays for rho mixing          26.37 Mb     (  216000,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.042431

     starting charge   49.99996, renormalised to   52.00000

     negative rho (up, down):  4.413E-02 0.000E+00
     Starting wfc are   33 randomized atomic wfcs

     Writing output data file aiida.save

     total cpu time spent up to now is       99.0 secs

     per-process dynamical memory:    61.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.3

     negative rho (up, down):  4.045E-02 0.000E+00

     total cpu time spent up to now is      104.7 secs

     total energy              =    -692.91910701 Ry
     Harris-Foulkes estimate   =    -698.63038686 Ry
     estimated scf accuracy    <       6.56303206 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

     negative rho (up, down):  4.144E-02 0.000E+00

     total cpu time spent up to now is      109.1 secs

     total energy              =    -696.22950055 Ry
     Harris-Foulkes estimate   =    -700.08948072 Ry
     estimated scf accuracy    <       7.29498273 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  4.082E-02 0.000E+00

     total cpu time spent up to now is      113.4 secs

     total energy              =    -697.27605997 Ry
     Harris-Foulkes estimate   =    -697.48186971 Ry
     estimated scf accuracy    <       0.58068523 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.067E-02 0.000E+00

     total cpu time spent up to now is      117.7 secs

     total energy              =    -697.22770236 Ry
     Harris-Foulkes estimate   =    -697.32123288 Ry
     estimated scf accuracy    <       0.16046205 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-04,  avg # of iterations =  2.5

     negative rho (up, down):  4.041E-02 0.000E+00

     total cpu time spent up to now is      122.1 secs

     total energy              =    -697.25730249 Ry
     Harris-Foulkes estimate   =    -697.25862442 Ry
     estimated scf accuracy    <       0.00189656 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      126.6 secs

     total energy              =    -697.25784067 Ry
     Harris-Foulkes estimate   =    -697.25811733 Ry
     estimated scf accuracy    <       0.00037127 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.14E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.049E-02 0.000E+00

     total cpu time spent up to now is      131.1 secs

     total energy              =    -697.25795645 Ry
     Harris-Foulkes estimate   =    -697.25806274 Ry
     estimated scf accuracy    <       0.00017470 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      135.4 secs

     total energy              =    -697.25800021 Ry
     Harris-Foulkes estimate   =    -697.25800098 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-09,  avg # of iterations =  4.0

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      140.0 secs

     total energy              =    -697.25800093 Ry
     Harris-Foulkes estimate   =    -697.25800095 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.09E-11,  avg # of iterations =  2.5

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      144.4 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.43E-12,  avg # of iterations =  2.1

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      148.7 secs

     total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-13,  avg # of iterations =  2.2

     negative rho (up, down):  4.050E-02 0.000E+00

     total cpu time spent up to now is      153.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2969 PWs)   bands (ev):

   -79.5110 -79.5110 -79.5110 -10.5204 -10.5204 -10.4395 -10.4395 -10.4395
    -6.8775  -4.6239  -4.6239  -0.1896  -0.1896  -0.1896   0.8527   0.8527
     3.2187   6.3979   6.3979   6.3979  10.7099  10.7099  10.7099  10.7220
    10.7220  10.7220  16.0611  18.0897  18.0897  18.0897  21.0722

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3014 PWs)   bands (ev):

   -79.5114 -79.5111 -79.5111 -10.5160 -10.5064 -10.4450 -10.4450 -10.4392
    -6.7163  -4.6632  -4.6281  -0.2053  -0.2053  -0.1897   0.4853   0.8526
     2.8858   6.5970   6.5970   7.0997  10.4722  10.4722  10.5602  10.6106
    10.8051  10.8051  16.4778  17.0735  17.6991  17.6991  21.5450

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3038 PWs)   bands (ev):

   -79.5115 -79.5113 -79.5113 -10.5070 -10.4785 -10.4557 -10.4557 -10.4384
    -6.3013  -4.8380  -4.6366  -0.2361  -0.2361  -0.1898  -0.1779   0.8525
     2.4507   7.0909   7.0909   8.0875   9.8878   9.8878  10.4020  10.7468
    10.9946  10.9946  14.5977  17.0288  17.0288  18.5909  22.6357

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.5025 -10.4644 -10.4610 -10.4610 -10.4380
    -5.9835  -5.0411  -4.6409  -0.4708  -0.2512  -0.2512  -0.1899   0.8524
     2.2754   7.4348   7.4348   8.3649   9.4973   9.4973  10.3037  11.0970
    11.0970  11.4290  13.3264  16.7283  16.7283  19.7090  23.3109

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0008   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3029 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5076 -10.4969 -10.4528 -10.4446 -10.4444
    -6.5563  -4.6706  -4.6442  -0.2276  -0.2070  -0.2022   0.3589   0.6524
     2.6532   6.7853   6.9102   7.2653   9.9539  10.5377  10.6114  10.6134
    10.8508  10.9988  16.0337  17.1775  17.3154  17.5242  22.0755

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3022 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5111 -10.4981 -10.4708 -10.4681 -10.4552 -10.4437
    -6.1460  -4.8062  -4.6436  -0.2760  -0.2341  -0.2030  -0.1967   0.5933
     2.3391   6.8167   7.2476   8.1916   9.5196  10.0264  10.6346  10.8033
    11.0569  11.1425  14.7836  16.6253  16.7511  18.9629  22.9719

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3012 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5111 -10.4935 -10.4770 -10.4606 -10.4563 -10.4433
    -5.8319  -4.9880  -4.6400  -0.4856  -0.2934  -0.2483  -0.2025   0.5932
     2.2115   6.7425   7.5618   8.9824   8.9999   9.6710  10.8207  10.9255
    10.9553  11.2286  14.2240  16.3032  16.5438  20.0316  23.5785

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3003 PWs)   bands (ev):

   -79.5113 -79.5111 -79.5111 -10.4965 -10.4840 -10.4544 -10.4542 -10.4477
    -5.7541  -4.7664  -4.6976  -0.3714  -0.3491  -0.2319  -0.2273   0.1975
     2.1614   6.3968   7.6204   8.3317   9.0625  10.2921  10.4120  10.9859
    11.0624  11.6291  15.2444  15.8408  16.4341  20.0367  24.4992

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3030 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.5083 -10.4807 -10.4596 -10.4539 -10.4347
    -5.4536  -4.8755  -4.6914  -0.5625  -0.3873  -0.2426  -0.2275   0.1060
     2.0832   6.2131   7.8580   8.5662   8.7151  10.0748  10.5423  10.8025
    11.4095  11.7289  15.4457  15.5758  16.2859  20.9938  23.5066

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3048 PWs)   bands (ev):

   -79.5115 -79.5115 -79.5112 -10.5235 -10.4761 -10.4592 -10.4592 -10.4222
    -5.1524  -4.8157  -4.8157  -0.6636  -0.4396  -0.2398  -0.2398  -0.0838
     2.0193   6.0687   8.0394   8.4374   8.4374  10.3182  10.3182  10.5854
    11.8141  12.0374  14.9954  16.1941  16.1941  21.9922  23.2570

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3026 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5112 -10.4937 -10.4937 -10.4535 -10.4515 -10.4515
    -6.3979  -4.6602  -4.6602  -0.2358  -0.2197  -0.2197   0.3658   0.3658
     2.4908   6.4674   7.4118   7.4118   9.9044   9.9044  10.6932  11.0130
    11.1039  11.1039  15.1820  17.1920  17.1920  17.9718  23.0687

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3033 PWs)   bands (ev):

   -79.5114 -79.5113 -79.5112 -10.4871 -10.4708 -10.4659 -10.4649 -10.4502
    -5.9939  -4.7720  -4.6393  -0.2849  -0.2537  -0.2245  -0.2034   0.3788
     2.2870   6.0472   7.8183   8.2217   9.1268  10.0905  10.8923  11.0210
    11.1346  11.2500  14.4988  16.4514  17.1318  19.2477  23.4949

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3018 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5111 -10.4824 -10.4777 -10.4744 -10.4548 -10.4468
    -5.6846  -4.9334  -4.6289  -0.4971  -0.3009  -0.2703  -0.2173   0.3850
     2.2121   5.8581   8.3656   8.4593   8.7616  10.3247  10.5870  10.8276
    11.1576  11.3002  14.7959  15.7429  17.0639  20.2627  24.1090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.4945 -10.4722 -10.4672 -10.4653 -10.4450
    -5.6118  -4.7250  -4.6663  -0.3686  -0.3376  -0.2551  -0.2460   0.0344
     2.2235   5.4094   7.9923   8.0381   9.1126  10.3967  10.4519  11.1044
    11.3203  11.6572  14.8149  16.6791  16.8200  20.1463  23.9543

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5113 -10.5065 -10.4741 -10.4681 -10.4650 -10.4329
    -5.3193  -4.8186  -4.6528  -0.5639  -0.3695  -0.2675  -0.2471  -0.0315
     2.2047   5.1724   7.9138   8.1441   9.1383   9.8917  10.8129  10.9692
    11.5072  11.7346  15.7015  15.9233  16.9303  21.0098  23.1206

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3028 PWs)   bands (ev):

   -79.5113 -79.5113 -79.5111 -10.5212 -10.4732 -10.4732 -10.4620 -10.4216
    -5.0278  -4.7580  -4.7580  -0.6632  -0.4113  -0.2623  -0.2623  -0.1954
     2.1962   4.9728   7.8477   7.8477   9.3896   9.4166  10.9204  10.9204
    11.8202  12.0275  16.0206  16.4987  16.4987  21.8196  22.7267

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3025 PWs)   bands (ev):

   -79.5113 -79.5112 -79.5112 -10.4933 -10.4901 -10.4901 -10.4422 -10.4422
    -5.2611  -4.6411  -4.6411  -0.3602  -0.3602  -0.3280  -0.2867  -0.2867
     2.3840   4.5104   7.4533   7.4533   9.1490  10.5467  10.5467  11.6481
    11.7307  11.7307  15.4530  17.2345  17.2345  20.5812  22.8364

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3032 PWs)   bands (ev):

   -79.5114 -79.5112 -79.5112 -10.5043 -10.5012 -10.4896 -10.4410 -10.4283
    -4.9958  -4.7009  -4.5984  -0.5842  -0.3516  -0.3441  -0.3119  -0.2881
     2.4926   4.1834   7.2248   7.3928   8.4270  10.5968  11.4457  11.5833
    11.7307  11.7992  16.4340  16.7405  17.5557  21.1198  22.1162

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3040 PWs)   bands (ev):

   -79.5114 -79.5114 -79.5112 -10.5168 -10.5010 -10.5010 -10.4339 -10.4204
    -4.7444  -4.6399  -4.6399  -0.6624  -0.4800  -0.3587  -0.3095  -0.3095
     2.6672   3.8576   7.0925   7.0925   7.6444  11.1002  11.6953  11.6953
    11.8324  12.0077  17.2442  17.2442  17.3009  21.2987  21.6155

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -79.5112 -79.5112 -79.5112 -10.5146 -10.5146 -10.5146 -10.4198 -10.4198
    -4.5794  -4.5794  -4.5794  -0.6619  -0.6619  -0.3344  -0.3344  -0.3344
     3.0108   3.4729   6.7982   6.7982   6.7982  11.8386  11.8386  11.9978
    11.9978  11.9978  17.7478  17.7478  17.7478  20.9696  20.9696

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.9999
     0.9999   0.9999   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    12.7206 ev

!    total energy              =    -697.25800094 Ry
     Harris-Foulkes estimate   =    -697.25800094 Ry
     estimated scf accuracy    <          5.1E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -396.01675072 Ry
     hartree contribution      =     235.55856774 Ry
     xc contribution           =    -133.92970069 Ry
     ewald contribution        =    -402.87011490 Ry
     smearing contrib. (-TS)   =      -0.00000236 Ry

     convergence has been achieved in  12 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  4.050E-02 0.000E+00
     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000   -0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =    -0.00000000    0.00000000    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000   -0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000000   -0.00000000
     atom    3 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  3   force =    -0.00000000   -0.00000000   -0.00000000
     atom    5 type  3   force =     0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...


     negative rho (up, down):  4.050E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.42
   0.00000283   0.00000000   0.00000000          0.42      0.00      0.00
   0.00000000   0.00000283   0.00000000          0.00      0.42      0.00
   0.00000000   0.00000000   0.00000283          0.00      0.00      0.42

     kinetic stress (kbar)  19683.97      0.00      0.00
                                0.00  19683.97      0.00
                                0.00      0.00  19683.97

     local   stress (kbar)  -2524.22     -0.00     -0.00
                               -0.00  -2524.22     -0.00
                               -0.00     -0.00  -2524.22

     nonloc. stress (kbar)  15553.02      0.00      0.00
                                0.00  15553.02      0.00
                                0.00      0.00  15553.02

     hartree stress (kbar)  29958.72      0.00      0.00
                                0.00  29958.72      0.00
                                0.00      0.00  29958.72

     exc-cor stress (kbar)   9916.45     -0.00     -0.00
                               -0.00   9916.45      0.00
                               -0.00      0.00   9916.45

     corecor stress (kbar) -21349.86     -0.00     -0.00
                               -0.00 -21349.86     -0.00
                               -0.00     -0.00 -21349.86

     ewald   stress (kbar) -51237.67      0.00      0.00
                                0.00 -51237.67      0.00
                                0.00      0.00 -51237.67

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file aiida.save
 
     init_run     :     15.92s CPU     16.10s WALL (       2 calls)
     electrons    :    101.18s CPU    102.33s WALL (       2 calls)
     forces       :     14.76s CPU     14.83s WALL (       2 calls)
     stress       :     35.99s CPU     36.25s WALL (       2 calls)

     Called by init_run:
     wfcinit      :      0.53s CPU      0.54s WALL (       2 calls)
     potinit      :      2.34s CPU      2.36s WALL (       2 calls)

     Called by electrons:
     c_bands      :     18.96s CPU     19.19s WALL (      23 calls)
     sum_band     :     34.93s CPU     35.29s WALL (      23 calls)
     v_of_rho     :      4.50s CPU      4.60s WALL (      25 calls)
     v_h          :      0.31s CPU      0.32s WALL (      25 calls)
     v_xc         :      4.79s CPU      4.89s WALL (      29 calls)
     newd         :     45.51s CPU     45.86s WALL (      25 calls)
     mix_rho      :      0.67s CPU      0.69s WALL (      23 calls)

     Called by c_bands:
     init_us_2    :      0.39s CPU      0.40s WALL (     156 calls)
     cegterg      :     16.85s CPU     17.02s WALL (      69 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (      69 calls)
     addusdens    :     29.57s CPU     29.90s WALL (      23 calls)

     Called by *egterg:
     h_psi        :     13.26s CPU     13.32s WALL (     297 calls)
     s_psi        :      0.76s CPU      0.76s WALL (     297 calls)
     g_psi        :      0.15s CPU      0.12s WALL (     222 calls)
     cdiaghg      :      0.53s CPU      0.56s WALL (     291 calls)
     cegterg:over :      0.93s CPU      0.89s WALL (     222 calls)
     cegterg:upda :      0.66s CPU      0.71s WALL (     222 calls)
     cegterg:last :      0.33s CPU      0.32s WALL (      72 calls)

     Called by h_psi:
     h_psi:vloc   :     11.70s CPU     11.73s WALL (     297 calls)
     h_psi:vnl    :      1.47s CPU      1.50s WALL (     297 calls)
     add_vuspsi   :      0.79s CPU      0.78s WALL (     297 calls)

     General routines
     calbec       :      0.99s CPU      1.01s WALL (     378 calls)
     fft          :      3.10s CPU      3.14s WALL (     442 calls)
     ffts         :      0.05s CPU      0.06s WALL (      48 calls)
     fftw         :     11.08s CPU     10.98s WALL (   14017 calls)
     interpolate  :      0.50s CPU      0.51s WALL (      48 calls)
 
     Parallel routines
     fft_scatter  :      1.77s CPU      1.73s WALL (   14507 calls)
 
     PWSCF        :  2m48.27s CPU     2m51.52s WALL

 
   This run was terminated on:  18:55: 4  27Oct2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
Application 2915768 resources: utime ~1358s, stime ~9s, Rss ~150312, inblocks ~188578, outblocks ~153596

;
.
273 aiida/nodes/f1/8c/84da-7fb6-42ac-8cdd-f8e9dfe79423/path/data-file.xml
de7c0c257144242ce07b31faa4e51a33 7541fb347756004b2fabd5acc100fe4c01d3ae3c ? ?
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<?iotk version="1.2.0"?>
<?iotk file_version="1.0"?>
<?iotk binary="F"?>
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<Root>
  <HEADER>
    <FORMAT NAME="QEXML" VERSION="1.4.0"/>
    <CREATOR NAME="PWSCF" VERSION="5.1"/>
  </HEADER>
  <CONTROL>
    <PP_CHECK_FLAG type="logical" size="1">
T
    </PP_CHECK_FLAG>
    <LKPOINT_DIR type="logical" size="1">
T
    </LKPOINT_DIR>
    <Q_REAL_SPACE type="logical" size="1">
F
    </Q_REAL_SPACE>
    <BETA_REAL_SPACE type="logical" size="1">
F
    </BETA_REAL_SPACE>
  </CONTROL>
  <CELL>
    <NON-PERIODIC_CELL_CORRECTION type="character" size="1" len="4">
None
    </NON-PERIODIC_CELL_CORRECTION>
    <BRAVAIS_LATTICE type="character" size="1" len="4">
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    </BRAVAIS_LATTICE>
    <LATTICE_PARAMETER type="real" size="1" UNITS="Bohr">
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    </LATTICE_PARAMETER>
    <CELL_DIMENSIONS type="real" size="6">
 7.278256240971416E+000
 0.000000000000000E+000
 0.000000000000000E+000
 0.000000000000000E+000
 0.000000000000000E+000
 0.000000000000000E+000
    </CELL_DIMENSIONS>
    <DIRECT_LATTICE_VECTORS>
      <UNITS_FOR_DIRECT_LATTICE_VECTORS UNITS="Bohr"/>
      <a1 type="real" size="3" columns="3">
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      <a2 type="real" size="3" columns="3">
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      <a3 type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  7.278256240971416E+000
      </a3>
    </DIRECT_LATTICE_VECTORS>
    <RECIPROCAL_LATTICE_VECTORS>
      <UNITS_FOR_RECIPROCAL_LATTICE_VECTORS UNITS="2 pi / a"/>
      <b1 type="real" size="3" columns="3">
 1.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
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      <b2 type="real" size="3" columns="3">
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      <b3 type="real" size="3" columns="3">
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  </CELL>
  <IONS>
    <NUMBER_OF_ATOMS type="integer" size="1">
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    <NUMBER_OF_SPECIES type="integer" size="1">
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    </NUMBER_OF_SPECIES>
    <UNITS_FOR_ATOMIC_MASSES UNITS="a.m.u."/>
    <SPECIE.1>
      <ATOM_TYPE type="character" size="1" len="3">
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      </ATOM_TYPE>
      <MASS type="real" size="1">
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    <SPECIE.2>
      <ATOM_TYPE type="character" size="1" len="3">
Ga 
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      <MASS type="real" size="1">
 6.972300000000000E+001
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      <PSEUDO type="character" size="1" len="23">
ga_pbesol_v1.uspp.F.UPF
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    <SPECIE.3>
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      <MASS type="real" size="1">
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      <PSEUDO type="character" size="1" len="24">
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    <PSEUDO_DIR type="character" size="1" len="9">
./pseudo/
    </PSEUDO_DIR>
    <UNITS_FOR_ATOMIC_POSITIONS UNITS="Bohr"/>
    <ATOM.1 SPECIES="Bi " INDEX="1" tau="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" if_pos="1 1 1"/>
    <ATOM.2 SPECIES="Ga " INDEX="2" tau="3.639128120485708E+000 3.639128120485708E+000 3.639128120485708E+000" if_pos="1 1 1"/>
    <ATOM.3 SPECIES="O  " INDEX="3" tau="3.639128120485708E+000 3.639128120485708E+000 0.000000000000000E+000" if_pos="1 1 1"/>
    <ATOM.4 SPECIES="O  " INDEX="3" tau="3.639128120485708E+000 0.000000000000000E+000 3.639128120485708E+000" if_pos="1 1 1"/>
    <ATOM.5 SPECIES="O  " INDEX="3" tau="0.000000000000000E+000 3.639128120485708E+000 3.639128120485708E+000" if_pos="1 1 1"/>
  </IONS>
  <SYMMETRIES>
    <NUMBER_OF_SYMMETRIES type="integer" size="1">
        48
    </NUMBER_OF_SYMMETRIES>
    <NUMBER_OF_BRAVAIS_SYMMETRIES type="integer" size="1">
        48
    </NUMBER_OF_BRAVAIS_SYMMETRIES>
    <INVERSION_SYMMETRY type="logical" size="1">
T
    </INVERSION_SYMMETRY>
    <DO_NOT_USE_TIME_REVERSAL type="logical" size="1">
F
    </DO_NOT_USE_TIME_REVERSAL>
    <TIME_REVERSAL_FLAG type="logical" size="1">
T
    </TIME_REVERSAL_FLAG>
    <NO_TIME_REV_OPERATIONS type="logical" size="1">
F
    </NO_TIME_REV_OPERATIONS>
    <NUMBER_OF_ATOMS type="integer" size="1">
         5
    </NUMBER_OF_ATOMS>
    <UNITS_FOR_SYMMETRIES UNITS="Crystal"/>
    <SYMM.1>
      <INFO NAME="identity" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          1          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.1>
    <SYMM.2>
      <INFO NAME="180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0         -1          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.2>
    <SYMM.3>
      <INFO NAME="180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          1          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.3>
    <SYMM.4>
      <INFO NAME="180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0         -1          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.4>
    <SYMM.5>
      <INFO NAME="180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         1          0          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.5>
    <SYMM.6>
      <INFO NAME="180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
        -1          0          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.6>
    <SYMM.7>
      <INFO NAME=" 90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
        -1          0          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.7>
    <SYMM.8>
      <INFO NAME=" 90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         1          0          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.8>
    <SYMM.9>
      <INFO NAME="180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         0         -1          0 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.9>
    <SYMM.10>
      <INFO NAME="180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         0         -1          0 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.10>
    <SYMM.11>
      <INFO NAME=" 90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         0          1          0 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.11>
    <SYMM.12>
      <INFO NAME=" 90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         0          1          0 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.12>
    <SYMM.13>
      <INFO NAME="180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          0          1 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.13>
    <SYMM.14>
      <INFO NAME="180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          0         -1 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.14>
    <SYMM.15>
      <INFO NAME=" 90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          0          1 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.15>
    <SYMM.16>
      <INFO NAME=" 90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          0         -1 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.16>
    <SYMM.17>
      <INFO NAME="120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0          1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.17>
    <SYMM.18>
      <INFO NAME="120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0          1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.18>
    <SYMM.19>
      <INFO NAME="120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0         -1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.19>
    <SYMM.20>
      <INFO NAME="120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0         -1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.20>
    <SYMM.21>
      <INFO NAME="120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.21>
    <SYMM.22>
      <INFO NAME="120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.22>
    <SYMM.23>
      <INFO NAME="120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.23>
    <SYMM.24>
      <INFO NAME="120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.24>
    <SYMM.25>
      <INFO NAME="inversion" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0         -1          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.25>
    <SYMM.26>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          1          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.26>
    <SYMM.27>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0         -1          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.27>
    <SYMM.28>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          1          0 
         0          0          1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          4          5
      </EQUIVALENT_IONS>
    </SYMM.28>
    <SYMM.29>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
        -1          0          0 
         0          0          1
      </ROTATION>
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.29>
    <SYMM.30>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,-1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
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         1          0          0 
         0          0          1
      </ROTATION>
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.30>
    <SYMM.31>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         1          0          0 
         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.31>
    <SYMM.32>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
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         0          0         -1
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          3          5          4
      </EQUIVALENT_IONS>
    </SYMM.32>
    <SYMM.33>
      <INFO NAME="inv. 180 deg rotation - cart. axis [1,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
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         0          1          0 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.33>
    <SYMM.34>
      <INFO NAME="inv. 180 deg rotation - cart. axis [-1,0,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         0          1          0 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.34>
    <SYMM.35>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         0         -1          0 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.35>
    <SYMM.36>
      <INFO NAME="inv.  90 deg rotation - cart. axis [0,-1,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         0         -1          0 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          4          3
      </EQUIVALENT_IONS>
    </SYMM.36>
    <SYMM.37>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          0         -1 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
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      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.37>
    <SYMM.38>
      <INFO NAME="inv. 180 deg rotation - cart. axis [0,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         1          0          0 
         0          0          1 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.38>
    <SYMM.39>
      <INFO NAME="inv.  90 deg rotation - cart. axis [-1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          0         -1 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.39>
    <SYMM.40>
      <INFO NAME="inv.  90 deg rotation - cart. axis [1,0,0]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
        -1          0          0 
         0          0          1 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          3          5
      </EQUIVALENT_IONS>
    </SYMM.40>
    <SYMM.41>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0         -1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.41>
    <SYMM.42>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0         -1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.42>
    <SYMM.43>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0         -1          0 
         0          0          1 
         1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.43>
    <SYMM.44>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          1          0 
         0          0          1 
        -1          0          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          4          5          3
      </EQUIVALENT_IONS>
    </SYMM.44>
    <SYMM.45>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
        -1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.45>
    <SYMM.46>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0         -1 
         1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.46>
    <SYMM.47>
      <INFO NAME="inv. 120 deg rotation - cart. axis [1,-1,-1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
         1          0          0 
         0         -1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.47>
    <SYMM.48>
      <INFO NAME="inv. 120 deg rotation - cart. axis [-1,-1,1]" T_REV="0"/>
      <ROTATION type="integer" size="9" columns="3">
         0          0          1 
        -1          0          0 
         0          1          0
      </ROTATION>
      <FRACTIONAL_TRANSLATION type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </FRACTIONAL_TRANSLATION>
      <EQUIVALENT_IONS type="integer" size="5" columns="8">
         1          2          5          3          4
      </EQUIVALENT_IONS>
    </SYMM.48>
  </SYMMETRIES>
  <ELECTRIC_FIELD>
    <HAS_ELECTRIC_FIELD type="logical" size="1">
F
    </HAS_ELECTRIC_FIELD>
    <HAS_DIPOLE_CORRECTION type="logical" size="1">
F
    </HAS_DIPOLE_CORRECTION>
    <FIELD_DIRECTION type="integer" size="1">
         1
    </FIELD_DIRECTION>
    <MAXIMUM_POSITION type="real" size="1">
 5.000000000000000E-001
    </MAXIMUM_POSITION>
    <INVERSE_REGION type="real" size="1">
 1.000000000000000E-001
    </INVERSE_REGION>
    <FIELD_AMPLITUDE type="real" size="1">
 0.000000000000000E+000
    </FIELD_AMPLITUDE>
  </ELECTRIC_FIELD>
  <PLANE_WAVES>
    <UNITS_FOR_CUTOFF UNITS="Hartree"/>
    <WFC_CUTOFF type="real" size="1">
 3.000000000000000E+001
    </WFC_CUTOFF>
    <RHO_CUTOFF type="real" size="1">
 3.000000000000000E+002
    </RHO_CUTOFF>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <GAMMA_ONLY type="logical" size="1">
F
    </GAMMA_ONLY>
    <FFT_GRID nr1="60" nr2="60" nr3="60"/>
    <GVECT_NUMBER type="integer" size="1">
     95769
    </GVECT_NUMBER>
    <SMOOTH_FFT_GRID nr1s="36" nr2s="36" nr3s="36"/>
    <SMOOTH_GVECT_NUMBER type="integer" size="1">
     24207
    </SMOOTH_GVECT_NUMBER>
    <G-VECTORS iotk_link="./gvectors.dat">
      <!--This is a link to the file indicated in the iotk_link attribute-->
    </G-VECTORS>
    <SMALLBOX_FFT_GRID nr1b="60" nr2b="60" nr3b="60"/>
  </PLANE_WAVES>
  <SPIN>
    <LSDA type="logical" size="1">
F
    </LSDA>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <SPIN-ORBIT_CALCULATION type="logical" size="1">
F
    </SPIN-ORBIT_CALCULATION>
    <SPIN-ORBIT_DOMAG type="logical" size="1">
F
    </SPIN-ORBIT_DOMAG>
  </SPIN>
  <MAGNETIZATION_INIT>
    <CONSTRAINT_MAG type="integer" size="1">
         0
    </CONSTRAINT_MAG>
    <NUMBER_OF_SPECIES type="integer" size="1">
         3
    </NUMBER_OF_SPECIES>
    <SPECIE.1>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.1>
    <SPECIE.2>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.2>
    <SPECIE.3>
      <STARTING_MAGNETIZATION type="real" size="1">
 0.000000000000000E+000
      </STARTING_MAGNETIZATION>
      <ANGLE1 type="real" size="1">
 0.000000000000000E+000
      </ANGLE1>
      <ANGLE2 type="real" size="1">
 0.000000000000000E+000
      </ANGLE2>
    </SPECIE.3>
    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>
  </MAGNETIZATION_INIT>
  <EXCHANGE_CORRELATION>
    <DFT type="character" size="1" len="20">
SLA  PW   PSX  PSC  
    </DFT>
  </EXCHANGE_CORRELATION>
  <OCCUPATIONS>
    <SMEARING_METHOD type="logical" size="1">
T
    </SMEARING_METHOD>
    <SMEARING_TYPE type="integer" size="1">
         0
    </SMEARING_TYPE>
    <SMEARING_PARAMETER type="real" size="1" UNITS="Hartree">
 1.000000000000000E-002
    </SMEARING_PARAMETER>
    <TETRAHEDRON_METHOD type="logical" size="1">
F
    </TETRAHEDRON_METHOD>
    <FIXED_OCCUPATIONS type="logical" size="1">
F
    </FIXED_OCCUPATIONS>
  </OCCUPATIONS>
  <BRILLOUIN_ZONE>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <MONKHORST_PACK_GRID nk1="6" nk2="6" nk3="6"/>
    <MONKHORST_PACK_OFFSET k1="0" k2="0" k3="0"/>
    <K-POINT.1 XYZ="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000" WEIGHT="9.259259259259257E-003"/>
    <K-POINT.2 XYZ="0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.3 XYZ="0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.4 XYZ="0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.5 XYZ="0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.6 XYZ="0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.7 XYZ="0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.8 XYZ="0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.9 XYZ="0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.10 XYZ="0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="2.777777777777777E-002"/>
    <K-POINT.11 XYZ="1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.12 XYZ="1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.13 XYZ="1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.14 XYZ="1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.15 XYZ="1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="2.222222222222222E-001"/>
    <K-POINT.16 XYZ="1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.17 XYZ="3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001" WEIGHT="7.407407407407406E-002"/>
    <K-POINT.18 XYZ="3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001" WEIGHT="1.111111111111111E-001"/>
    <K-POINT.19 XYZ="3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="5.555555555555554E-002"/>
    <K-POINT.20 XYZ="-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001" WEIGHT="9.259259259259257E-003"/>
    <STARTING_K-POINTS type="integer" size="1">
         0
    </STARTING_K-POINTS>
    <NORM-OF-Q type="real" size="1">
 0.000000000000000E+000
    </NORM-OF-Q>
  </BRILLOUIN_ZONE>
  <PARALLELISM>
    <GRANULARITY_OF_K-POINTS_DISTRIBUTION type="integer" size="1">
         1
    </GRANULARITY_OF_K-POINTS_DISTRIBUTION>
    <NUMBER_OF_PROCESSORS type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS>
    <NUMBER_OF_PROCESSORS_PER_POOL type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_POOL>
    <NUMBER_OF_PROCESSORS_PER_IMAGE type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_IMAGE>
    <NUMBER_OF_PROCESSORS_PER_TASKGROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_TASKGROUP>
    <NUMBER_OF_PROCESSORS_PER_POT type="integer" size="1">
         8
    </NUMBER_OF_PROCESSORS_PER_POT>
    <NUMBER_OF_PROCESSORS_PER_BAND_GROUP type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_BAND_GROUP>
    <NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION type="integer" size="1">
         1
    </NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION>
  </PARALLELISM>
  <CHARGE-DENSITY iotk_link="./charge-density.dat">
    <!--This is a link to the file indicated in the iotk_link attribute-->
  </CHARGE-DENSITY>
  <BAND_STRUCTURE_INFO>
    <NUMBER_OF_K-POINTS type="integer" size="1">
        20
    </NUMBER_OF_K-POINTS>
    <NUMBER_OF_SPIN_COMPONENTS type="integer" size="1">
         1
    </NUMBER_OF_SPIN_COMPONENTS>
    <NON-COLINEAR_CALCULATION type="logical" size="1">
F
    </NON-COLINEAR_CALCULATION>
    <NUMBER_OF_ATOMIC_WFC type="integer" size="1">
        33
    </NUMBER_OF_ATOMIC_WFC>
    <NUMBER_OF_BANDS type="integer" size="1">
        31
    </NUMBER_OF_BANDS>
    <NUMBER_OF_ELECTRONS type="real" size="1">
 5.200000000000000E+001
    </NUMBER_OF_ELECTRONS>
    <UNITS_FOR_K-POINTS UNITS="2 pi / a"/>
    <UNITS_FOR_ENERGIES UNITS="Hartree"/>
    <FERMI_ENERGY type="real" size="1">
 4.674748978710893E-001
    </FERMI_ENERGY>
  </BAND_STRUCTURE_INFO>
  <EIGENVALUES>
    <K-POINT.1>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00001/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.1>
    <K-POINT.2>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00002/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.2>
    <K-POINT.3>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00003/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.3>
    <K-POINT.4>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  0.000000000000000E+000 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00004/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.4>
    <K-POINT.5>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00005/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.5>
    <K-POINT.6>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00006/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.6>
    <K-POINT.7>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00007/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.7>
    <K-POINT.8>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00008/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.8>
    <K-POINT.9>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00009/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.9>
    <K-POINT.10>
      <K-POINT_COORDS type="real" size="3" columns="3">
 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.777777777777777E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00010/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.10>
    <K-POINT.11>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  1.666666666666667E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00011/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.11>
    <K-POINT.12>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00012/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.12>
    <K-POINT.13>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  1.666666666666667E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00013/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.13>
    <K-POINT.14>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00014/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.14>
    <K-POINT.15>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 2.222222222222222E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00015/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.15>
    <K-POINT.16>
      <K-POINT_COORDS type="real" size="3" columns="3">
 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00016/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.16>
    <K-POINT.17>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001  3.333333333333333E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 7.407407407407406E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00017/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.17>
    <K-POINT.18>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001  3.333333333333333E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 1.111111111111111E-001
      </WEIGHT>
      <DATAFILE iotk_link="./K00018/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.18>
    <K-POINT.19>
      <K-POINT_COORDS type="real" size="3" columns="3">
 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 5.555555555555554E-002
      </WEIGHT>
      <DATAFILE iotk_link="./K00019/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.19>
    <K-POINT.20>
      <K-POINT_COORDS type="real" size="3" columns="3">
-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001
      </K-POINT_COORDS>
      <WEIGHT type="real" size="1">
 9.259259259259257E-003
      </WEIGHT>
      <DATAFILE iotk_link="./K00020/eigenval.xml">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </DATAFILE>
    </K-POINT.20>
  </EIGENVALUES>
  <EIGENVECTORS>
    <MAX_NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
    </MAX_NUMBER_OF_GK-VECTORS>
    <K-POINT.1>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      2969
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00001/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00001/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.1>
    <K-POINT.2>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3014
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00002/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00002/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.2>
    <K-POINT.3>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3038
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00003/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00003/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.3>
    <K-POINT.4>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00004/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00004/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.4>
    <K-POINT.5>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3029
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00005/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00005/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.5>
    <K-POINT.6>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3022
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00006/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00006/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.6>
    <K-POINT.7>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3012
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00007/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00007/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.7>
    <K-POINT.8>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3003
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00008/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00008/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.8>
    <K-POINT.9>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3030
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00009/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00009/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.9>
    <K-POINT.10>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3048
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00010/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00010/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.10>
    <K-POINT.11>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3026
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00011/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00011/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.11>
    <K-POINT.12>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3033
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00012/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00012/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.12>
    <K-POINT.13>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3018
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00013/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00013/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.13>
    <K-POINT.14>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00014/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00014/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.14>
    <K-POINT.15>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00015/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00015/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.15>
    <K-POINT.16>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3028
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00016/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00016/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.16>
    <K-POINT.17>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3025
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00017/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00017/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.17>
    <K-POINT.18>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3032
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00018/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00018/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.18>
    <K-POINT.19>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3040
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00019/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00019/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.19>
    <K-POINT.20>
      <NUMBER_OF_GK-VECTORS type="integer" size="1">
      3016
      </NUMBER_OF_GK-VECTORS>
      <GK-VECTORS iotk_link="./K00020/gkvectors.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </GK-VECTORS>
      <WFC iotk_link="./K00020/evc.dat">
        <!--This is a link to the file indicated in the iotk_link attribute-->
      </WFC>
    </K-POINT.20>
  </EIGENVECTORS>
</Root>
 

;
.
loop_
_dft_pseudopotential_atom_type
_dft_pseudopotential_type
_dft_pseudopotential_type_other_name
Bi ? ?
Ga ? ?
O ? ?