#------------------------------------------------------------------------------
#$Date: 2017-04-12 17:00:04 +0300 (Wed, 12 Apr 2017) $
#$Revision: 1685 $
#$URL: svn://localhost/tcod/cif/10/00/00/10000014.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_10000014
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 'Cu O3 Ta'
_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 3.9262722674
_cell_length_b 3.9262722674
_cell_length_c 3.9262722674
_cod_data_source_file deposit.cif
_cod_data_source_block 10000014
_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 397.82
_tcod_database_code 10000014
_tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x
_tcod_software_package 'Quantum ESPRESSO'
_tcod_total_energy -8737.21155115
_dft_1e_energy -5214.06649067
_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 50.0
_dft_correlation_energy -1388.81907067
_dft_ewald_energy -5089.62015045
_dft_fermi_energy 10.7484598799
_dft_hartree_energy 2955.29986156
_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
Cu1 0.0 0.0 0.0 Cu
Ta1 0.5 0.5 0.5 Ta
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' 320d7e6c-509b-4e7f-9eb5-c38f7ded5c88
;
;
;
;
;
;
1 'cd 1; ./_aiidasubmit.sh' 7d562527-22b8-4488-a9f7-7dd8ebc5decb
;
;
;
;
;
;
2 'cd 2; ./_aiidasubmit.sh' a1376071-f673-452b-8519-b6faa7133f9e
;
;
;
;
;
;
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 cf64a5fb0f69bfb82833aef9a40ea385
cc903c7b2700dfcd3a7e8653600b37df5d25ddf1 ? 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/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/cu_pbesol_v1.2.uspp.F.UPF", "./pseudo/cu_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_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": "320d7e6c-509b-4e7f-9eb5-c38f7ded5c88"}'
.
3 0/.aiida/job_tmpl.json 8736552e3063f08378c68f9d708577f6
fc562d199e9495a88ef74fa1b2209835a9d6b709 ? 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-34545", "stdin_name": null}'
.
4 0/_aiidasubmit.sh bd9206fc8e4337ad190e74efe9f6154f
018ad434a92469e09ce62dd391daeabfb570a3d4 ? script
;#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-34545"
#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 df408f14976b6c54343b76ff9a6b24b5
d6f444b8bf8f9eb7ebedd3df0a1f8b6af970f713 ? 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
Cu 63.546 cu_pbesol_v1.2.uspp.F.UPF
O 15.9994 o_pbesol_v1.2.uspp.F.UPF
Ta 180.94788 ta_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cu 0.0000000000 0.0000000000 0.0000000000
Ta 1.9814222000 1.9814222000 1.9814222000
O 1.9814222000 1.9814222000 0.0000000000
O 1.9814222000 0.0000000000 1.9814222000
O 0.0000000000 1.9814222000 1.9814222000
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
3.9628444000 0.0000000000 0.0000000000
0.0000000000 3.9628444000 0.0000000000
0.0000000000 0.0000000000 3.9628444000
;
.
6 0/out/ . . ? input . .
7 0/pseudo/ . . ? input . .
8 0/pseudo/cu_pbesol_v1.2.uspp.F.UPF 9756a2ec9488b52ead7a8e4006543bdf
82211ce3ea7019d551c5f7a59258a05b916f4bf9 ? input
;
Generated using Vanderbilt code, version 7 3 6
Author: kfg Generation date: 3 2 2014
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
1.45000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 3 0 2.00 0.00000000000 1.40000000000 -10.01984066000
3P 3 1 6.00 0.00000000000 1.55000000000 -6.88107574200
3D 3 2 8.00 0.00000000000 1.50000000000 -1.85277483900
4S 4 0 2.00 0.00000000000 1.40000000000 -1.13753027100
4P 4 1 0.00 0.00000000000 1.55000000000 -0.65159567400
0 Version Number
Cu Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
19.00000000000 Z valence
-401.80147575600 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
2 Max angular momentum component
867 Number of points in mesh
5 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 6.00
3D 2 8.00
4S 0 2.00
4P 1 0.00
0.00000000000E+00 1.46106238207E-06 2.94709958648E-06 4.45853852296E-06
5.99581339868E-06 7.55936584296E-06 9.14964503416E-06 1.07671078287E-05
1.24122188924E-05 1.40854508338E-05 1.57872843400E-05 1.75182083149E-05
1.92787200195E-05 2.10693252146E-05 2.28905383066E-05 2.47428824947E-05
2.66268899215E-05 2.85431018259E-05 3.04920686986E-05 3.24743504399E-05
3.44905165211E-05 3.65411461476E-05 3.86268284258E-05 4.07481625317E-05
4.29057578835E-05 4.51002343167E-05 4.73322222620E-05 4.96023629261E-05
5.19113084767E-05 5.42597222290E-05 5.66482788370E-05 5.90776644867E-05
6.15485770935E-05 6.40617265030E-05 6.66178346942E-05 6.92176359876E-05
7.18618772558E-05 7.45513181382E-05 7.72867312590E-05 8.00689024495E-05
8.28986309737E-05 8.57767297578E-05 8.87040256239E-05 9.16813595275E-05
9.47095867989E-05 9.77895773893E-05 1.00922216120E-04 1.04108402939E-04
1.07349053174E-04 1.10645097802E-04 1.13997483713E-04 1.17407173983E-04
1.20875148149E-04 1.24402402494E-04 1.27989950329E-04 1.31638822287E-04
1.35350066620E-04 1.39124749494E-04 1.42963955304E-04 1.46868786980E-04
1.50840366303E-04 1.54879834233E-04 1.58988351228E-04 1.63167097588E-04
1.67417273786E-04 1.71740100813E-04 1.76136820536E-04 1.80608696046E-04
1.85157012027E-04 1.89783075122E-04 1.94488214310E-04 1.99273781285E-04
2.04141150849E-04 2.09091721302E-04 2.14126914849E-04 2.19248178002E-04
2.24456982001E-04 2.29754823235E-04 2.35143223672E-04 2.40623731293E-04
2.46197920544E-04 2.51867392781E-04 2.57633776733E-04 2.63498728971E-04
2.69463934382E-04 2.75531106655E-04 2.81701988771E-04 2.87978353504E-04
2.94362003932E-04 3.00854773956E-04 3.07458528822E-04 3.14175165661E-04
3.21006614033E-04 3.27954836481E-04 3.35021829094E-04 3.42209622083E-04
3.49520280363E-04 3.56955904142E-04 3.64518629533E-04 3.72210629160E-04
3.80034112785E-04 3.87991327945E-04 3.96084560592E-04 4.04316135756E-04
4.12688418210E-04 4.21203813148E-04 4.29864766878E-04 4.38673767525E-04
4.47633345744E-04 4.56746075448E-04 4.66014574549E-04 4.75441505707E-04
4.85029577096E-04 4.94781543185E-04 5.04700205524E-04 5.14788413553E-04
5.25049065419E-04 5.35485108809E-04 5.46099541795E-04 5.56895413701E-04
5.67875825969E-04 5.79043933061E-04 5.90402943357E-04 6.01956120081E-04
6.13706782238E-04 6.25658305565E-04 6.37814123504E-04 6.50177728185E-04
6.62752671433E-04 6.75542565787E-04 6.88551085535E-04 7.01781967773E-04
7.15239013478E-04 7.28926088598E-04 7.42847125165E-04 7.57006122425E-04
7.71407147981E-04 7.86054338972E-04 8.00951903251E-04 8.16104120600E-04
8.31515343957E-04 8.47190000670E-04 8.63132593764E-04 8.79347703237E-04
8.95839987376E-04 9.12614184096E-04 9.29675112298E-04 9.47027673258E-04
9.64676852030E-04 9.82627718881E-04 1.00088543075E-03 1.01945523272E-03
1.03834245954E-03 1.05755253714E-03 1.07709098421E-03 1.09696341377E-03
1.11717553477E-03 1.13773315377E-03 1.15864217658E-03 1.17990860996E-03
1.20153856333E-03 1.22353825057E-03 1.24591399176E-03 1.26867221502E-03
1.29181945834E-03 1.31536237148E-03 1.33930771786E-03 1.36366237653E-03
1.38843334409E-03 1.41362773677E-03 1.43925279244E-03 1.46531587267E-03
1.49182446488E-03 1.51878618447E-03 1.54620877704E-03 1.57410012056E-03
1.60246822766E-03 1.63132124797E-03 1.66066747039E-03 1.69051532553E-03
1.72087338810E-03 1.75175037938E-03 1.78315516973E-03 1.81509678114E-03
1.84758438982E-03 1.88062732883E-03 1.91423509077E-03 1.94841733050E-03
1.98318386791E-03 2.01854469076E-03 2.05450995752E-03 2.09109000032E-03
2.12829532791E-03 2.16613662864E-03 2.20462477360E-03 2.24377081968E-03
2.28358601279E-03 2.32408179106E-03 2.36526978814E-03 2.40716183654E-03
2.44976997105E-03 2.49310643216E-03 2.53718366959E-03 2.58201434587E-03
2.62761134000E-03 2.67398775111E-03 2.72115690224E-03 2.76913234419E-03
2.81792785935E-03 2.86755746575E-03 2.91803542101E-03 2.96937622647E-03
3.02159463134E-03 3.07470563696E-03 3.12872450111E-03 3.18366674235E-03
3.23954814452E-03 3.29638476128E-03 3.35419292067E-03 3.41298922988E-03
3.47279057993E-03 3.53361415060E-03 3.59547741533E-03 3.65839814623E-03
3.72239441921E-03 3.78748461916E-03 3.85368744525E-03 3.92102191625E-03
3.98950737606E-03 4.05916349922E-03 4.13001029660E-03 4.20206812110E-03
4.27535767355E-03 4.34990000862E-03 4.42571654087E-03 4.50282905092E-03
4.58125969172E-03 4.66103099487E-03 4.74216587711E-03 4.82468764693E-03
4.90862001123E-03 4.99398708217E-03 5.08081338405E-03 5.16912386038E-03
5.25894388105E-03 5.35029924963E-03 5.44321621073E-03 5.53772145761E-03
5.63384213979E-03 5.73160587089E-03 5.83104073653E-03 5.93217530242E-03
6.03503862257E-03 6.13966024762E-03 6.24607023335E-03 6.35429914927E-03
6.46437808746E-03 6.57633867147E-03 6.69021306542E-03 6.80603398320E-03
6.92383469793E-03 7.04364905148E-03 7.16551146418E-03 7.28945694476E-03
7.41552110035E-03 7.54374014674E-03 7.67415091878E-03 7.80679088097E-03
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8.50478524780E-03 8.65162374460E-03 8.80097224057E-03 8.95287364065E-03
9.10737158317E-03 9.26451045239E-03 9.42433539128E-03 9.58689231445E-03
9.75222792135E-03 9.92038970970E-03 1.00914259891E-02 1.02653858951E-02
1.04423194028E-02 1.06222773420E-02 1.08053114109E-02 1.09914741918E-02
1.11808191657E-02 1.13734007276E-02 1.15692742025E-02 1.17684958612E-02
1.19711229360E-02 1.21772136379E-02 1.23868271728E-02 1.26000237584E-02
1.28168646422E-02 1.30374121183E-02 1.32617295456E-02 1.34898813663E-02
1.37219331240E-02 1.39579514826E-02 1.41980042457E-02 1.44421603757E-02
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1.68361956710E-02 1.71254480016E-02 1.74196446970E-02 1.77188702744E-02
1.80232106954E-02 1.83327533912E-02 1.86475872874E-02 1.89678028296E-02
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2.06528805465E-02 2.10073737784E-02 2.13679265773E-02 2.17346425232E-02
2.21076269663E-02 2.24869870580E-02 2.28728317810E-02 2.32652719810E-02
2.36644203986E-02 2.40703917013E-02 2.44833025168E-02 2.49032714665E-02
2.53304191993E-02 2.57648684264E-02 2.62067439567E-02 2.66561727326E-02
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3.10629773125E-02 3.15954166202E-02 3.21369572347E-02 3.26877547302E-02
3.32479673402E-02 3.38177560030E-02 3.43972844077E-02 3.49867190417E-02
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3.80885146647E-02 3.87410457284E-02 3.94047309000E-02 4.00797608434E-02
4.07663294815E-02 4.14646340523E-02 4.21748751652E-02 4.28972568587E-02
4.36319866591E-02 4.43792756401E-02 4.51393384832E-02 4.59123935399E-02
4.66986628939E-02 4.74983724251E-02 4.83117518747E-02 4.91390349109E-02
4.99804591960E-02 5.08362664549E-02 5.17067025445E-02 5.25920175243E-02
5.34924657282E-02 5.44083058374E-02 5.53398009551E-02 5.62872186818E-02
5.72508311923E-02 5.82309153139E-02 5.92277526057E-02 6.02416294399E-02
6.12728370835E-02 6.23216717826E-02 6.33884348471E-02 6.44734327375E-02
6.55769771525E-02 6.66993851192E-02 6.78409790836E-02 6.90020870036E-02
7.01830424431E-02 7.13841846676E-02 7.26058587422E-02 7.38484156300E-02
7.51122122938E-02 7.63976117977E-02 7.77049834122E-02 7.90347027199E-02
8.03871517234E-02 8.17627189551E-02 8.31617995888E-02 8.45847955534E-02
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-3.74845771510E-07 -3.94921736302E-07 -4.16062539525E-07 -4.38324869978E-07
-4.61767445177E-07 -4.86452720503E-07 -5.12446086592E-07 -5.39816516358E-07
-5.68636532229E-07 -5.98982542361E-07 -6.30934889833E-07 -6.64578428049E-07
-7.00001451932E-07 -7.37298691803E-07 -7.76567971447E-07 -8.17913520729E-07
-8.61444436240E-07 -9.07275588321E-07 -9.55528310757E-07 -1.00632968833E-06
-1.05981377662E-06 -1.11612188860E-06 -1.17540213892E-06 -1.23781099100E-06
-1.30351299126E-06 -1.37268077616E-06 -1.44549739669E-06 -1.52215294074E-06
-1.60285081749E-06 -1.68780245495E-06 -1.77723145362E-06 -1.87137281922E-06
-1.97047409381E-06 -2.07479598977E-06 -2.18461192770E-06 -2.30021092337E-06
-2.42189607236E-06 -2.54998712152E-06 -2.68481996811E-06 -2.82674850356E-06
-2.97614482312E-06 -3.13340099399E-06 -3.29892906890E-06 -3.47316274078E-06
-3.65655889101E-06 -3.84959843395E-06 -4.05278521810E-06 -4.26665346421E-06
-4.49176199344E-06 -4.72870013600E-06 -4.97808805838E-06 -5.24057840524E-06
-5.51685742104E-06 -5.80764811543E-06 -6.11371085757E-06 -6.43584537344E-06
-6.77489444983E-06 -7.13174313415E-06 -7.50732508968E-06 -7.90262042822E-06
-8.31866217417E-06 -8.75653704276E-06 -9.21738791952E-06 -9.70241813651E-06
-1.02128937263E-05 -1.07501477827E-05 -1.13155798123E-05 -1.19106678137E-05
-1.25369628003E-05 -1.31960984338E-05 -1.38897935485E-05 -1.46198568950E-05
-1.53881922380E-05 -1.61968017150E-05 -1.70477934286E-05 -1.79433847027E-05
-1.88859091217E-05 -1.98778224405E-05 -2.09217083956E-05 -2.20202854103E-05
-2.31764156821E-05 -2.43931085568E-05 -2.56735322174E-05 -2.70210201677E-05
-2.84390796054E-05 -2.99314024966E-05 -3.15018694248E-05 -3.31545703424E-05
-3.48938042960E-05 -3.67240938304E-05 -3.86502033880E-05 -4.06771396323E-05
-4.28101757597E-05 -4.50548583653E-05 -4.74170233274E-05 -4.99028121771E-05
-5.25186875040E-05 -5.52714484958E-05 -5.81682501473E-05 -6.12166207142E-05
-6.44244818833E-05 -6.78001684729E-05 -7.13524521577E-05 -7.50905596732E-05
-7.90242041898E-05 -8.31635983198E-05 -8.75194987195E-05 -9.21032140499E-05
-9.69266475615E-05 -1.02002325103E-04 -1.07343422637E-04 -1.12963808144E-04
-1.18878070319E-04 -1.25101562199E-04 -1.31650435041E-04 -1.38541686341E-04
-1.45793198763E-04 -1.53423789578E-04 -1.61453257150E-04 -1.69902433117E-04
-1.78793238672E-04 -1.88148735590E-04 -1.97993191261E-04 -2.08352139289E-04
-2.19252446482E-04 -2.30722375628E-04 -2.42791676774E-04 -2.55491638425E-04
-2.68855191122E-04 -2.82916978685E-04 -2.97713453064E-04 -3.13282971030E-04
-3.29665885537E-04 -3.46904658419E-04 -3.65043963290E-04 -3.84130806502E-04
-4.04214645740E-04 -4.25347515899E-04 -4.47584168680E-04 -4.70982208726E-04
-4.95602246130E-04 -5.21508050872E-04 -5.48766718030E-04 -5.77448839658E-04
-6.07628693400E-04 -6.39384416747E-04 -6.72798238898E-04 -7.07956659946E-04
-7.44950693846E-04 -7.83876099061E-04 -8.24833624363E-04 -8.67929265602E-04
-9.13274545714E-04 -9.60986795587E-04 -1.01118946025E-03 -1.06401241471E-03
-1.11959229858E-03 -1.17807286927E-03 -1.23960536927E-03 -1.30434891886E-03
-1.37247092195E-03 -1.44414749457E-03 -1.51956392776E-03 -1.59891515391E-03
-1.68240623570E-03 -1.77025293631E-03 -1.86268221411E-03 -1.95993285131E-03
-2.06225604078E-03 -2.16991604411E-03 -2.28319085411E-03 -2.40237292300E-03
-2.52776989837E-03 -2.65970540657E-03 -2.79851990440E-03 -2.94457150790E-03
-3.09823694884E-03 -3.25991250286E-03 -3.43001501785E-03 -3.60898296385E-03
-3.79727756151E-03 -3.99538393473E-03 -4.20381236487E-03 -4.42309957244E-03
-4.65381005312E-03 -4.89653757873E-03 -5.15190660606E-03 -5.42057391485E-03
-5.70323024560E-03 -6.00060203019E-03 -6.31345323223E-03 -6.64258724600E-03
-6.98884892586E-03 -7.35312668240E-03 -7.73635470656E-03 -8.13951529997E-03
-8.56364129392E-03 -9.00981863910E-03 -9.47918905298E-03 -9.97295287128E-03
-1.04923719632E-02 -1.10387728452E-02 -1.16135499109E-02 -1.22181688316E-02
-1.28541700743E-02 -1.35231726975E-02 -1.42268781556E-02 -1.49670744195E-02
-1.57456402367E-02 -1.65645495596E-02 -1.74258762159E-02 -1.83317987496E-02
-1.92846055125E-02 -2.02866999327E-02 -2.13406060392E-02 -2.24489742207E-02
-2.36145871859E-02 -2.48403662121E-02 -2.61293776125E-02 -2.74848394616E-02
-2.89101285724E-02 -3.04087877437E-02 -3.19845332448E-02 -3.36412625841E-02
-3.53830624602E-02 -3.72142171435E-02 -3.91392168277E-02 -4.11627665034E-02
-4.32897948531E-02 -4.55254634630E-02 -4.78751762130E-02 -5.03445888081E-02
-5.29396184815E-02 -5.56664538494E-02 -5.85315647292E-02 -6.15417121638E-02
-6.47039582363E-02 -6.80256759743E-02 -7.15145589940E-02 -7.51786309587E-02
-7.90262547282E-02 -8.30661410493E-02 -8.73073567258E-02 -9.17593320709E-02
-9.64318676305E-02 -1.01335139702E-01 -1.06479704850E-01 -1.11876502855E-01
-1.17536858092E-01 -1.23472478837E-01 -1.29695454461E-01 -1.36218249877E-01
-1.43053697166E-01 -1.50214983536E-01 -1.57715635895E-01 -1.65569500202E-01
-1.73790717047E-01 -1.82393690168E-01 -1.91393050307E-01 -2.00803610409E-01
-2.10640314547E-01 -2.20918176536E-01 -2.31652210441E-01 -2.42857348647E-01
-2.54548349732E-01 -2.66739691502E-01 -2.79445451340E-01 -2.92679168986E-01
-3.06453693785E-01 -3.20781011360E-01 -3.35672051519E-01 -3.51136472261E-01
-3.67182421641E-01 -3.83816272083E-01 -4.01042328734E-01 -4.18862507591E-01
-4.37275982233E-01 -4.56278799011E-01 -4.75863455921E-01 -4.96018447679E-01
-5.16727771868E-01 -5.37970399112E-01 -5.59719703265E-01 -5.81942855389E-01
-6.04600178469E-01 -6.27644468559E-01 -6.51020280769E-01 -6.74663187956E-01
-6.98499013225E-01 -7.22443047030E-01 -7.46399253281E-01 -7.70259479636E-01
-7.93902680786E-01 -8.17194174632E-01 -8.39984948016E-01 -8.62111034789E-01
-8.83392994786E-01 -9.03635520316E-01 -9.22627209723E-01 -9.40140542776E-01
-9.55932106926E-01 -9.69743119016E-01 -9.81300300933E-01 -9.90317162723E-01
-9.96495760144E-01 -9.99528986522E-01 -9.99103470342E-01 -9.94903139671E-01
-9.86613521410E-01 -9.73926827886E-01 -9.56547882487E-01 -9.34200911890E-01
-9.06637219965E-01 -8.73643722874E-01 -8.35052292170E-01 -7.90749806182E-01
-7.40688748028E-01 -6.84898125898E-01 -6.23494400215E-01 -5.56692014709E-01
-4.84813011090E-01 -4.08295094868E-01 -3.27697381965E-01 -2.43702931898E-01
-1.57117034345E-01 -6.88601105894E-02 2.00460037978E-02 1.08499655488E-01
1.95350078422E-01 2.79438278627E-01 3.59648877349E-01 4.34973180826E-01
5.04582989123E-01 5.67913560802E-01 6.24752667859E-01 6.75330721449E-01
7.20404473616E-01 7.61323778134E-01 8.00067338609E-01 8.39229418314E-01
8.81935381542E-01 9.31660199251E-01 9.91921507472E-01 1.06581884666E+00
1.15539542212E+00 1.26081133459E+00 1.37934243738E+00 1.50426368968E+00
1.62374996226E+00 1.72004480047E+00 1.76932849099E+00 1.74298851049E+00
1.61139835600E+00 1.35188230046E+00 9.63512734837E-01 4.90705731389E-01
9.72194471248E-02 -5.43435356771E-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 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
9 Number of nonzero Dij
1 1 -6.32491891437E-01
1 2 -2.76212026805E+00
2 2 8.73514349034E+00
3 3 2.36698782234E+01
3 4 -3.56894289398E+01
4 4 5.18523952151E+01
5 5 2.13129541047E+02
5 6 -2.36553239967E+02
6 6 2.62113512346E+02
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.15000000000E+00
2 1.15000000000E+00
3 1.15000000000E+00
4 1.15000000000E+00
5 1.15000000000E+00
1 1 0 i j (l(j))
3.14658371086E-01 Q_int
0.00000000000E+00 6.82110063214E-12 2.77527843774E-11 6.35187561998E-11
1.14871728246E-10 1.82594489296E-10 2.67501012279E-10 3.70437601168E-10
4.92284078658E-10 6.33955016033E-10 7.96401006707E-10 9.80609984965E-10
1.18760859149E-09 1.41846358729E-09 1.67428331777E-09 1.95621922861E-09
2.26546743536E-09 2.60327034856E-09 2.97091835634E-09 3.36975156653E-09
3.80116161034E-09 4.26659350971E-09 4.76754761068E-09 5.30558158490E-09
5.88231250187E-09 6.49941897420E-09 7.15864337845E-09 7.86179415438E-09
8.61074818505E-09 9.40745326081E-09 1.02539306300E-08 1.11522776394E-08
1.21046704678E-08 1.31133669549E-08 1.41807095309E-08 1.53091282480E-08
1.65011439187E-08 1.77593713646E-08 1.90865227789E-08 2.04854112069E-08
2.19589541491E-08 2.35101772898E-08 2.51422183574E-08 2.68583311194E-08
2.86618895178E-08 3.05563919485E-08 3.25454656922E-08 3.46328714987E-08
3.68225083328E-08 3.91184182860E-08 4.15247916599E-08 4.40459722276E-08
4.66864626789E-08 4.94509302560E-08 5.23442125865E-08 5.53713237194E-08
5.85374603728E-08 6.18480083995E-08 6.53085494784E-08 6.89248680395E-08
7.27029584307E-08 7.66490323346E-08 8.07695264443E-08 8.50711104068E-08
8.95606950434E-08 9.42454408568E-08 9.91327668351E-08 1.04230359562E-07
1.09546182646E-07 1.15088486475E-07 1.20865818315E-07 1.26887032757E-07
1.33161302529E-07 1.39698129687E-07 1.46507357190E-07 1.53599180883E-07
1.60984161892E-07 1.68673239461E-07 1.76677744219E-07 1.85009411924E-07
1.93680397675E-07 2.02703290625E-07 2.12091129198E-07 2.21857416846E-07
2.32016138341E-07 2.42581776642E-07 2.53569330347E-07 2.64994331749E-07
2.76872865519E-07 2.89221588041E-07 3.02057747417E-07 3.15399204166E-07
3.29264452642E-07 3.43672643200E-07 3.58643605121E-07 3.74197870345E-07
3.90356698020E-07 4.07142099906E-07 4.24576866659E-07 4.42684595028E-07
4.61489715995E-07 4.81017523893E-07 5.01294206530E-07 5.22346876361E-07
5.44203602741E-07 5.66893445297E-07 5.90446488451E-07 6.14893877150E-07
6.40267853826E-07 6.66601796640E-07 6.93930259055E-07 7.22289010773E-07
7.51715080101E-07 7.82246797772E-07 8.13923842295E-07 8.46787286872E-07
8.80879647942E-07 9.16244935401E-07 9.52928704572E-07 9.90978109962E-07
1.03044196089E-06 1.07137077904E-06 1.11381685801E-06 1.15783432489E-06
1.20347920406E-06 1.25080948305E-06 1.29988518087E-06 1.35076841850E-06
1.40352349199E-06 1.45821694799E-06 1.51491766196E-06 1.57369691899E-06
1.63462849753E-06 1.69778875597E-06 1.76325672214E-06 1.83111418609E-06
1.90144579585E-06 1.97433915670E-06 2.04988493377E-06 2.12817695820E-06
2.20931233700E-06 2.29339156666E-06 2.38051865079E-06 2.47080122169E-06
2.56435066622E-06 2.66128225601E-06 2.76171528214E-06 2.86577319451E-06
2.97358374599E-06 3.08527914161E-06 3.20099619284E-06 3.32087647726E-06
3.44506650370E-06 3.57371788317E-06 3.70698750558E-06 3.84503772264E-06
3.98803653712E-06 4.13615779855E-06 4.28958140574E-06 4.44849351632E-06
4.61308676347E-06 4.78356048017E-06 4.96012093119E-06 5.14298155308E-06
5.33236320250E-06 5.52849441305E-06 5.73161166107E-06 5.94195964053E-06
6.15979154747E-06 6.38536937426E-06 6.61896421400E-06 6.86085657546E-06
7.11133670889E-06 7.37070494308E-06 7.63927203403E-06 7.91735952576E-06
8.20530012345E-06 8.50343807956E-06 8.81212959325E-06 9.13174322359E-06
9.46266031703E-06 9.80527544970E-06 1.01599968848E-05 1.05272470462E-05
1.09074630076E-05 1.13010969996E-05 1.17086169333E-05 1.21305069431E-05
1.25672679465E-05 1.30194182255E-05 1.34874940259E-05 1.39720501789E-05
1.44736607429E-05 1.49929196688E-05 1.55304414869E-05 1.60868620183E-05
1.66628391110E-05 1.72590534007E-05 1.78762090983E-05 1.85150348047E-05
1.91762843536E-05 1.98607376829E-05 2.05692017373E-05 2.13025114005E-05
2.20615304613E-05 2.28471526114E-05 2.36603024788E-05 2.45019366964E-05
2.53730450075E-05 2.62746514091E-05 2.72078153358E-05 2.81736328828E-05
2.91732380727E-05 3.02078041652E-05 3.12785450117E-05 3.23867164579E-05
3.35336177929E-05 3.47205932503E-05 3.59490335594E-05 3.72203775510E-05
3.85361138178E-05 3.98977824331E-05 4.13069767274E-05 4.27653451276E-05
4.42745930587E-05 4.58364849116E-05 4.74528460785E-05 4.91255650587E-05
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3P 1 6.00 Wavefunction
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;
.
9 0/pseudo/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734
807ee286bfb58ec096ad1ba277bccd1177d75c62 ? input
;
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
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
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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 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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
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
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 9.00000000000E-01
2 9.00000000000E-01
3 9.00000000000E-01
4 9.00000000000E-01
5 9.00000000000E-01
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
-5.72629684751E-04 -5.93225417623E-04 -6.14546087401E-04 -6.36616915623E-04
-6.59463995406E-04 -6.83114321394E-04 -7.07595820728E-04 -7.32937385073E-04
-7.59168903739E-04 -7.86321297924E-04 -8.14426556126E-04 -8.43517770760E-04
-8.73629176020E-04 -9.04796187025E-04 -9.37055440300E-04 -9.70444835625E-04
-1.00500357930E-03 -1.04077222891E-03 -1.07779273954E-03 -1.11610851162E-03
-1.15576444037E-03 -1.19680696688E-03 -1.23928413097E-03 -1.28324562582E-03
-1.32874285439E-03 -1.37582898783E-03 -1.42455902579E-03 -1.47498985876E-03
-1.52718033258E-03 -1.58119131501E-03 -1.63708576460E-03 -1.69492880187E-03
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2P 1 4.00 Wavefunction
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;
.
10 0/pseudo/ta_pbesol_v1.uspp.F.UPF 5dd23d6859724cbb2c0d9b6294d5f84c
eac7b52a6f54bcbe975b64dd7ef0d1bdc8e1a485 ? input
;
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
5S 5 0 2.00 0.00000000000 1.40000000000 -5.36691758000
5P 5 1 6.00 0.00000000000 1.50000000000 -2.89713302000
5D 5 2 3.00 0.00000000000 1.70000000000 -0.26616252200
6S 6 0 2.00 0.00000000000 1.40000000000 -0.40203793300
6P 6 1 0.00 0.00000000000 1.50000000000 -0.10024415500
0 Version Number
Ta Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
13.00000000000 Z valence
-140.98416895300 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
3 Max angular momentum component
921 Number of points in mesh
5 7 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
5S 0 2.00
5P 1 6.00
5D 2 3.00
6S 0 2.00
6P 1 0.00
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4.85733254235E-01 5.13277057625E-01 5.41983429845E-01 5.71845884717E-01
6.02848063241E-01 6.34962182792E-01 6.68147328189E-01 7.02347587183E-01
7.37490021481E-01 7.73482478887E-01 8.10211251002E-01 8.47538584503E-01
8.85300071020E-01 9.23301934752E-01 9.61318266178E-01 9.99088245235E-01
1.03631343415E+00 1.07265522127E+00 1.10773254217E+00 1.14112001475E+00
1.17234668116E+00 1.20089557139E+00 1.22620437444E+00 1.24766754018E+00
1.26464022451E+00 1.27644454711E+00 1.28237874158E+00 1.28172986015E+00
1.27379082440E+00 1.25788273217E+00 1.23338346912E+00 1.19976383391E+00
1.15663253024E+00 1.10379156412E+00 1.04130373082E+00 9.69574057479E-01
8.89447187751E-01 8.02322827065E-01 7.10291403737E-01 6.16292103358E-01
5.24295280969E-01 4.39510990141E-01 3.68624846560E-01 3.20061683930E-01
3.04276280233E-01 3.50257630653E-01 3.48768730494E-01 3.14333131505E-01
2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02
4.08233701895E-03 6.27493305477E-04 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
10 Number of nonzero Dij
1 1 -3.34468121380E+00
1 2 9.42896973263E-01
2 2 -2.87247944851E+00
3 3 -4.24506034888E+00
3 4 -1.66794106657E+00
4 4 -2.10321975352E+00
5 5 -2.61769589784E+00
5 6 6.13581061788E-01
6 6 -2.58517699432E-01
7 7 1.11202586648E+00
6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.30000000000E+00
2 1.30000000000E+00
3 1.30000000000E+00
4 1.30000000000E+00
5 1.30000000000E+00
6 1.30000000000E+00
7 1.30000000000E+00
1 1 0 i j (l(j))
-3.05162003370E-01 Q_int
0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11
-2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11
-1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10
-2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10
-4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10
-8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09
-1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09
-1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09
-2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09
-3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 -4.35035365331E-09
-4.66328039372E-09 -4.99270357341E-09 -5.33928953141E-09 -5.70372924923E-09
-6.08673922901E-09 -6.48906240247E-09 -6.91146907165E-09 -7.35475788264E-09
-7.81975683332E-09 -8.30732431648E-09 -8.81835019933E-09 -9.35375694081E-09
-9.91450074801E-09 -1.05015727730E-08 -1.11160003513E-08 -1.17588482841E-08
-1.24312201649E-08 -1.31342597523E-08 -1.38691523914E-08 -1.46371264842E-08
-1.54394550116E-08 -1.62774571085E-08 -1.71524996939E-08 -1.80659991575E-08
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5P 1 6.00 Wavefunction
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5D 2 3.00 Wavefunction
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3.16293634850E-01 2.91498710134E-01 2.68060041067E-01 2.45965127755E-01
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
;
.
11 0/aiida.out 6b4018f4ac16ecc0170cfb05ffb3e7bb
43733ca7b251f2c2ce981f41725a6c9a3a55c8aa ? output
;
Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:47: 7
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 2693 1085 325 104295 26193 4337
bravais-lattice index = 0
lattice parameter (alat) = 7.4887 a.u.
unit-cell volume = 419.9694 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.488691 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 104295 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 26193 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.52 Mb ( 3328, 30)
NL pseudopotentials 4.16 Mb ( 3328, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.80 Mb ( 104295)
G-vector shells 0.80 Mb ( 104295)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.09 Mb ( 3328, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.093983
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.590E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 13.3 secs
per-process dynamical memory: 76.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 9.726E-02 0.000E+00
total cpu time spent up to now is 19.6 secs
total energy = -641.54132277 Ry
Harris-Foulkes estimate = -642.58538019 Ry
estimated scf accuracy < 1.33288698 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 4.0
negative rho (up, down): 9.776E-02 0.000E+00
total cpu time spent up to now is 26.3 secs
total energy = -638.49253800 Ry
Harris-Foulkes estimate = -643.28911504 Ry
estimated scf accuracy < 22.85596126 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 3.5
negative rho (up, down): 9.814E-02 0.000E+00
total cpu time spent up to now is 32.8 secs
total energy = -642.05874835 Ry
Harris-Foulkes estimate = -642.70460859 Ry
estimated scf accuracy < 2.25835964 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 2.1
negative rho (up, down): 9.903E-02 0.000E+00
total cpu time spent up to now is 39.2 secs
total energy = -642.19907350 Ry
Harris-Foulkes estimate = -642.29689965 Ry
estimated scf accuracy < 0.44001727 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.80E-04, avg # of iterations = 1.7
negative rho (up, down): 9.921E-02 0.000E+00
total cpu time spent up to now is 45.4 secs
total energy = -642.19672059 Ry
Harris-Foulkes estimate = -642.21671312 Ry
estimated scf accuracy < 0.17491571 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-04, avg # of iterations = 1.9
negative rho (up, down): 9.933E-02 0.000E+00
total cpu time spent up to now is 51.6 secs
total energy = -642.18301235 Ry
Harris-Foulkes estimate = -642.20125727 Ry
estimated scf accuracy < 0.10698350 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-04, avg # of iterations = 1.5
negative rho (up, down): 9.953E-02 0.000E+00
total cpu time spent up to now is 57.8 secs
total energy = -642.16608365 Ry
Harris-Foulkes estimate = -642.18512563 Ry
estimated scf accuracy < 0.05422031 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-04, avg # of iterations = 2.9
negative rho (up, down): 9.962E-02 0.000E+00
total cpu time spent up to now is 64.2 secs
total energy = -642.17002774 Ry
Harris-Foulkes estimate = -642.17179891 Ry
estimated scf accuracy < 0.00402891 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.06E-06, avg # of iterations = 3.5
negative rho (up, down): 9.959E-02 0.000E+00
total cpu time spent up to now is 70.7 secs
total energy = -642.17097683 Ry
Harris-Foulkes estimate = -642.17098834 Ry
estimated scf accuracy < 0.00006461 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 2.6
negative rho (up, down): 9.955E-02 0.000E+00
total cpu time spent up to now is 77.1 secs
total energy = -642.17093994 Ry
Harris-Foulkes estimate = -642.17099784 Ry
estimated scf accuracy < 0.00010942 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 83.5 secs
total energy = -642.17096749 Ry
Harris-Foulkes estimate = -642.17097974 Ry
estimated scf accuracy < 0.00002832 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.66E-08, avg # of iterations = 3.3
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 89.9 secs
total energy = -642.17097297 Ry
Harris-Foulkes estimate = -642.17097340 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 96.3 secs
total energy = -642.17097322 Ry
Harris-Foulkes estimate = -642.17097331 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.72E-10, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 102.6 secs
total energy = -642.17097326 Ry
Harris-Foulkes estimate = -642.17097326 Ry
estimated scf accuracy < 2.2E-09 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.46E-12, avg # of iterations = 2.9
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 109.1 secs
total energy = -642.17097326 Ry
Harris-Foulkes estimate = -642.17097326 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-12, avg # of iterations = 1.9
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 115.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev):
-99.8034 -58.7878 -57.4238 -57.4238 -57.4238 -25.3223 -25.3223 -25.3223
-9.0080 -8.1678 -8.1678 5.8186 5.8186 5.8186 7.5576 7.5576
7.5576 7.8338 7.8338 7.8338 9.3064 9.3064 9.3064 9.3336
9.3336 10.0853 11.1863 11.1863 11.1863 15.6635
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8849 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3279 PWs) bands (ev):
-99.8034 -58.7877 -57.4238 -57.4238 -57.4238 -25.3463 -25.3213 -25.3213
-8.8922 -8.1618 -8.0038 5.2494 5.8023 5.8023 6.8449 7.0997
7.0997 7.3647 7.7622 7.7622 9.3436 9.3795 9.4789 9.5175
9.5175 10.7483 11.1546 11.8720 11.8720 15.6717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0124 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3306 PWs) bands (ev):
-99.8034 -58.7876 -57.4239 -57.4238 -57.4238 -25.3936 -25.3193 -25.3193
-8.7413 -8.1496 -7.5329 3.8278 5.7595 5.7595 5.8368 6.4581
6.4581 7.0483 7.7127 7.7127 9.4226 9.4727 9.7006 9.7597
9.7597 11.0864 12.0620 13.1402 13.1402 15.9739
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9981
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.4170 -25.3183 -25.3183
-8.6931 -8.1435 -7.2283 3.0523 5.5408 5.7256 5.7256 6.2242
6.2242 6.9116 7.6936 7.6936 9.4650 9.5202 9.7902 9.8578
9.8578 11.0494 13.1144 13.7625 13.7625 14.7612
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9914
0.9914 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3279 PWs) bands (ev):
-99.8034 -58.7876 -57.4238 -57.4238 -57.4238 -25.3454 -25.3450 -25.3203
-8.7628 -8.0611 -7.9475 5.0622 5.3645 5.7865 6.1743 6.8552
7.0153 7.1229 7.5256 7.6590 9.3834 9.4445 9.4678 9.5821
9.6615 11.1276 11.8211 11.9001 12.4904 16.1242
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999
0.9997 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 3306 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.3925 -25.3431 -25.3183
-8.6042 -8.0101 -7.5213 3.8319 4.8103 5.5963 5.7458 6.3295
6.4533 7.1110 7.4055 7.6007 9.4797 9.5165 9.6192 9.7394
9.7569 11.8345 12.1979 13.1482 13.5756 16.0628
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9986
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3312 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.4158 -25.3421 -25.3173
-8.5580 -8.0004 -7.2172 3.0574 4.5542 5.5567 5.7125 6.1151
6.2453 7.1161 7.3829 7.5083 9.5372 9.5414 9.7475 9.7496
9.8174 11.8231 13.0221 13.7773 14.1114 15.2131
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984
0.9952 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3289 PWs) bands (ev):
-99.8034 -58.7874 -57.4239 -57.4238 -57.4238 -25.3904 -25.3901 -25.3162
-8.4632 -7.5731 -7.4588 3.7935 3.8781 4.1328 5.7146 5.9975
6.5758 6.6926 7.1267 8.1354 9.4811 9.6665 9.6712 9.6747
9.7452 12.6989 13.1071 13.2118 14.3557 16.3267
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3302 PWs) bands (ev):
-99.8034 -58.7874 -57.4239 -57.4238 -57.4238 -25.4135 -25.3891 -25.3152
-8.4289 -7.5080 -7.1946 3.0668 3.7354 3.8970 5.6872 5.8322
6.4842 6.7047 7.0640 8.2489 9.5517 9.5768 9.7012 9.7324
9.7917 13.0705 13.1659 13.8105 14.7913 16.0691
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9988
0.9968 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3276 PWs) bands (ev):
-99.8034 -58.7873 -57.4239 -57.4239 -57.4238 -25.4124 -25.4124 -25.3142
-8.3993 -7.1832 -7.1832 3.0304 3.1122 3.4406 5.6748 5.6748
6.5843 6.5843 6.9829 8.4634 9.5081 9.5342 9.7726 9.7850
9.7850 13.1699 13.8294 13.8294 15.2697 16.7353
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9971
0.9971 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3278 PWs) bands (ev):
-99.8034 -58.7876 -57.4238 -57.4238 -57.4238 -25.3445 -25.3440 -25.3440
-8.6022 -7.9412 -7.9412 4.9181 5.3259 5.3259 6.1593 6.1593
6.2552 7.4022 7.4022 7.8044 9.4026 9.4026 9.4872 9.7195
9.7195 11.2053 12.4274 12.4274 12.6206 17.2411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990
0.9990 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3302 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.3914 -25.3423 -25.3419
-8.4081 -7.9284 -7.5108 3.8378 4.6912 5.1094 5.4492 5.6909
6.2651 7.2149 7.4251 7.7830 9.4742 9.5554 9.5629 9.7232
9.8246 11.9943 12.5704 13.5236 13.5857 16.4637
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3316 PWs) bands (ev):
-99.8034 -58.7874 -57.4239 -57.4238 -57.4238 -25.4147 -25.3412 -25.3409
-8.3571 -7.9220 -7.2069 3.0632 4.4360 4.9315 5.3855 5.6181
6.3050 7.0766 7.4324 7.6915 9.5123 9.6443 9.6892 9.7092
9.8112 12.2886 12.8984 14.0546 14.1127 15.7065
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9994 0.9992
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3277 PWs) bands (ev):
-99.8034 -58.7874 -57.4238 -57.4238 -57.4238 -25.3893 -25.3890 -25.3400
-8.1972 -7.5569 -7.4517 3.8158 3.8837 4.1790 4.9639 5.1786
5.8785 7.3939 7.4509 8.1792 9.4883 9.5766 9.5793 9.7687
9.7972 12.5003 13.4472 13.5079 14.2900 16.6711
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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 0.9978
0.9965 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3294 PWs) bands (ev):
-99.8034 -58.7873 -57.4239 -57.4238 -57.4238 -25.4124 -25.3880 -25.3390
-8.1574 -7.4980 -7.1860 3.0739 3.8037 3.9066 4.8338 5.0905
5.8745 7.3690 7.4535 8.2835 9.5440 9.5621 9.6607 9.7566
9.7627 12.7475 13.3998 14.0316 14.7594 16.5691
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9982
0.9980 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev):
-99.8034 -58.7873 -57.4239 -57.4239 -57.4238 -25.4113 -25.4113 -25.3379
-8.1239 -7.1755 -7.1755 3.0419 3.1159 3.5230 4.8673 4.8673
5.8500 7.4266 7.4266 8.5005 9.4912 9.5489 9.7308 9.7481
9.7481 12.6591 14.0324 14.0324 15.2514 17.0713
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9984
0.9984 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3295 PWs) bands (ev):
-99.8034 -58.7873 -57.4238 -57.4238 -57.4238 -25.3873 -25.3868 -25.3868
-7.6868 -7.4374 -7.4374 3.8414 3.9005 3.9005 4.2234 4.3999
4.3999 7.9631 7.9631 8.3390 9.5137 9.5137 9.5153 9.7731
9.7731 12.3054 13.9565 14.3138 14.3138 16.9141
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976
0.9976 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3312 PWs) bands (ev):
-99.8034 -58.7872 -57.4239 -57.4238 -57.4238 -25.4102 -25.3860 -25.3857
-7.5959 -7.4301 -7.1687 3.0876 3.8877 3.9265 3.9347 4.0994
4.4003 8.0682 8.1252 8.4197 9.5153 9.5293 9.6084 9.6492
9.7322 12.1208 14.1760 14.6003 14.8396 17.3596
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997
0.9988 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3292 PWs) bands (ev):
-99.8034 -58.7872 -57.4239 -57.4239 -57.4238 -25.4090 -25.4090 -25.3848
-7.5064 -7.1600 -7.1600 3.0643 3.1233 3.6997 3.9626 4.0798
4.0798 8.2777 8.2777 8.5834 9.4571 9.5757 9.5925 9.5925
9.6386 11.8056 14.7208 14.7208 15.2340 17.8500
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev):
-99.8034 -58.7871 -57.4239 -57.4239 -57.4239 -25.4079 -25.4079 -25.4079
-7.1521 -7.1521 -7.1521 3.0477 3.1270 3.1270 3.7950 3.7950
3.7950 8.6308 8.6308 8.6308 9.4398 9.4398 9.4398 9.5866
9.5866 11.4304 15.2287 15.2287 15.2287 18.5064
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.3162 ev
! total energy = -642.17097326 Ry
Harris-Foulkes estimate = -642.17097326 Ry
estimated scf accuracy < 5.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -388.74101489 Ry
hartree contribution = 219.17047563 Ry
xc contribution = -101.97206709 Ry
ewald contribution = -370.62792387 Ry
smearing contrib. (-TS) = -0.00044303 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -58.77
-0.00039952 0.00000000 0.00000000 -58.77 0.00 0.00
0.00000000 -0.00039952 0.00000000 0.00 -58.77 0.00
0.00000000 0.00000000 -0.00039952 0.00 0.00 -58.77
kinetic stress (kbar) 29488.38 0.00 0.00
0.00 29488.38 0.00
0.00 0.00 29488.38
local stress (kbar) -4812.53 -0.00 -0.00
-0.00 -4812.53 0.00
-0.00 0.00 -4812.53
nonloc. stress (kbar) 2249.09 0.00 0.00
0.00 2249.09 0.00
0.00 0.00 2249.09
hartree stress (kbar) 25590.03 -0.00 0.00
-0.00 25590.03 -0.00
0.00 -0.00 25590.03
exc-cor stress (kbar) 1189.39 -0.00 -0.00
-0.00 1189.39 -0.00
-0.00 -0.00 1189.39
corecor stress (kbar) -10489.15 -0.00 -0.00
-0.00 -10489.15 -0.00
-0.00 -0.00 -10489.15
ewald stress (kbar) -43273.98 0.00 0.00
0.00 -43273.98 0.00
0.00 0.00 -43273.98
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 = -642.1709732560 Ry
new trust radius = 0.0409375872 bohr
new conv_thr = 1.0E-10 Ry
new unit-cell volume = 407.51059 a.u.^3 ( 60.38684 Ang^3 )
CELL_PARAMETERS (angstrom)
3.923263065 0.000000000 0.000000000
0.000000000 3.923263065 0.000000000
0.000000000 0.000000000 3.923263065
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 -0.000000000 0.000000000
Ta 1.961631532 1.961631532 1.961631532
O 1.961631532 1.961631532 0.000000000
O 1.961631532 -0.000000000 1.961631532
O 0.000000000 1.961631532 1.961631532
Writing output data file aiida.save
Check: negative starting charge= -0.093983
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.094155
negative rho (up, down): 9.684E-02 0.000E+00
extrapolated charge 48.50195, renormalised to 50.00000
total cpu time spent up to now is 170.8 secs
per-process dynamical memory: 81.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
negative rho (up, down): 1.003E-01 0.000E+00
total cpu time spent up to now is 178.0 secs
total energy = -640.92272734 Ry
Harris-Foulkes estimate = -652.50301605 Ry
estimated scf accuracy < 1.06398301 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-03, avg # of iterations = 4.8
negative rho (up, down): 1.003E-01 0.000E+00
total cpu time spent up to now is 184.7 secs
total energy = -639.33207692 Ry
Harris-Foulkes estimate = -648.63769359 Ry
estimated scf accuracy < 79.39775722 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-03, avg # of iterations = 4.1
negative rho (up, down): 9.986E-02 0.000E+00
total cpu time spent up to now is 191.3 secs
total energy = -642.15325718 Ry
Harris-Foulkes estimate = -642.52606698 Ry
estimated scf accuracy < 1.56541850 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-03, avg # of iterations = 2.0
negative rho (up, down): 9.982E-02 0.000E+00
total cpu time spent up to now is 197.6 secs
total energy = -642.19106569 Ry
Harris-Foulkes estimate = -642.23056046 Ry
estimated scf accuracy < 0.34882859 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.98E-04, avg # of iterations = 1.2
negative rho (up, down): 9.978E-02 0.000E+00
total cpu time spent up to now is 203.8 secs
total energy = -642.18387617 Ry
Harris-Foulkes estimate = -642.19719858 Ry
estimated scf accuracy < 0.19288622 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.86E-04, avg # of iterations = 1.2
negative rho (up, down): 9.956E-02 0.000E+00
total cpu time spent up to now is 210.0 secs
total energy = -642.15779129 Ry
Harris-Foulkes estimate = -642.18571403 Ry
estimated scf accuracy < 0.12792187 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-04, avg # of iterations = 2.4
negative rho (up, down): 9.960E-02 0.000E+00
total cpu time spent up to now is 216.3 secs
total energy = -642.17150347 Ry
Harris-Foulkes estimate = -642.17080112 Ry
estimated scf accuracy < 0.01111720 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.22E-05, avg # of iterations = 2.6
negative rho (up, down): 9.960E-02 0.000E+00
total cpu time spent up to now is 222.7 secs
total energy = -642.17436771 Ry
Harris-Foulkes estimate = -642.17508157 Ry
estimated scf accuracy < 0.00919313 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-05, avg # of iterations = 1.0
negative rho (up, down): 9.959E-02 0.000E+00
total cpu time spent up to now is 228.9 secs
total energy = -642.17490894 Ry
Harris-Foulkes estimate = -642.17444473 Ry
estimated scf accuracy < 0.00639303 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-05, avg # of iterations = 1.1
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 235.1 secs
total energy = -642.17384018 Ry
Harris-Foulkes estimate = -642.17495738 Ry
estimated scf accuracy < 0.00867044 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-05, avg # of iterations = 1.7
negative rho (up, down): 9.947E-02 0.000E+00
total cpu time spent up to now is 241.3 secs
total energy = -642.17383725 Ry
Harris-Foulkes estimate = -642.17411689 Ry
estimated scf accuracy < 0.00457211 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.14E-06, avg # of iterations = 1.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 247.5 secs
total energy = -642.17356121 Ry
Harris-Foulkes estimate = -642.17386758 Ry
estimated scf accuracy < 0.00311532 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.23E-06, avg # of iterations = 1.2
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 253.8 secs
total energy = -642.17348835 Ry
Harris-Foulkes estimate = -642.17360825 Ry
estimated scf accuracy < 0.00154603 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-06, avg # of iterations = 1.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 260.0 secs
total energy = -642.17359501 Ry
Harris-Foulkes estimate = -642.17350285 Ry
estimated scf accuracy < 0.00096497 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 1.1
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 266.2 secs
total energy = -642.17315673 Ry
Harris-Foulkes estimate = -642.17360268 Ry
estimated scf accuracy < 0.00143587 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 3.1
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 272.6 secs
total energy = -642.17331805 Ry
Harris-Foulkes estimate = -642.17332461 Ry
estimated scf accuracy < 0.00001510 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-08, avg # of iterations = 3.2
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 279.0 secs
total energy = -642.17332131 Ry
Harris-Foulkes estimate = -642.17332234 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 285.4 secs
total energy = -642.17332174 Ry
Harris-Foulkes estimate = -642.17332238 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 19 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 291.8 secs
total energy = -642.17332200 Ry
Harris-Foulkes estimate = -642.17332200 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 20 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-11, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 298.2 secs
total energy = -642.17332198 Ry
Harris-Foulkes estimate = -642.17332201 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 21 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-11, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 304.6 secs
total energy = -642.17332199 Ry
Harris-Foulkes estimate = -642.17332199 Ry
estimated scf accuracy < 3.0E-09 Ry
iteration # 22 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.92E-12, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 310.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev):
-99.3524 -58.1730 -56.9728 -56.9728 -56.9728 -24.7603 -24.7603 -24.7603
-8.7060 -7.8422 -7.8422 6.2210 6.2210 6.2210 7.9407 7.9407
7.9407 8.2856 8.2856 8.2856 9.7409 9.7409 9.7409 9.7698
9.7698 10.5738 11.7073 11.7073 11.7073 16.4610
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8634 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1683 ( 3279 PWs) bands (ev):
-99.3524 -58.1730 -56.9729 -56.9728 -56.9728 -24.7882 -24.7591 -24.7591
-8.5836 -7.8356 -7.6611 5.6517 6.1933 6.1933 7.2450 7.4777
7.4777 7.7357 8.2092 8.2092 9.7803 9.8190 9.9255 9.9657
9.9657 11.2508 11.6733 12.4192 12.4192 16.4696
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0077 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3367 ( 3306 PWs) bands (ev):
-99.3524 -58.1729 -56.9729 -56.9728 -56.9728 -24.8430 -24.7567 -24.7567
-8.4278 -7.8222 -7.1378 4.1900 6.1124 6.1124 6.1759 6.8492
6.8492 7.4012 8.1575 8.1575 9.8644 9.9190 10.1616 10.2235
10.2235 11.5999 12.5998 13.7426 13.7426 16.5831
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5050 ( 3250 PWs) bands (ev):
-99.3523 -58.1728 -56.9730 -56.9728 -56.9728 -24.8701 -24.7555 -24.7555
-8.3787 -7.8155 -6.7982 3.3734 5.8674 6.0455 6.0455 6.6375
6.6375 7.2572 8.1386 8.1386 9.9096 9.9700 10.2566 10.3279
10.3279 11.5600 13.6907 14.3950 14.3950 15.3201
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1683 0.1683 ( 3279 PWs) bands (ev):
-99.3524 -58.1729 -56.9729 -56.9729 -56.9728 -24.7872 -24.7867 -24.7579
-8.4461 -7.7237 -7.5995 5.4243 5.7773 6.1685 6.5739 7.2113
7.3934 7.5104 7.9850 8.0460 9.8234 9.8880 9.9135 10.0345
10.1199 11.6386 12.3653 12.4483 13.0615 16.9385
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1683 0.3367 ( 3306 PWs) bands (ev):
-99.3524 -58.1728 -56.9729 -56.9729 -56.9728 -24.8417 -24.7844 -24.7556
-8.2828 -7.6673 -7.1252 4.1921 5.1139 6.0197 6.0956 6.6919
6.7996 7.4953 7.8663 7.9828 9.9262 9.9645 10.0753 10.2023
10.2215 12.3784 12.7408 13.7513 14.1932 16.7530
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1683-0.5050 ( 3312 PWs) bands (ev):
-99.3524 -58.1727 -56.9730 -56.9729 -56.9728 -24.8687 -24.7832 -24.7544
-8.2360 -7.6566 -6.7859 3.3788 4.8371 5.9855 6.0315 6.4990
6.5842 7.5000 7.8435 7.8853 9.9877 9.9910 10.2116 10.2136
10.2854 12.3660 13.5947 14.4113 14.7538 15.7887
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3367 0.3367 ( 3289 PWs) bands (ev):
-99.3524 -58.1727 -56.9729 -56.9729 -56.9728 -24.8393 -24.8388 -24.7532
-8.1396 -7.1791 -7.0574 4.1258 4.2237 4.4528 6.0530 6.3241
6.9240 7.0465 7.6122 8.5420 9.9283 10.1244 10.1311 10.1340
10.2086 13.2558 13.7076 13.8199 15.0051 17.0673
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3367-0.5050 ( 3302 PWs) bands (ev):
-99.3524 -58.1726 -56.9730 -56.9729 -56.9728 -24.8660 -24.8377 -24.7520
-8.1054 -7.1093 -6.7610 3.3896 3.9876 4.2648 6.0041 6.1656
6.8290 7.0580 7.5552 8.6600 10.0024 10.0321 10.1614 10.1954
10.2582 13.6367 13.7708 14.4482 15.4646 16.6974
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5050-0.5050 ( 3276 PWs) bands (ev):
-99.3523 -58.1725 -56.9730 -56.9730 -56.9728 -24.8646 -24.8646 -24.7508
-8.0759 -6.7484 -6.7484 3.3782 3.4105 3.6819 5.9909 5.9909
6.9324 6.9324 7.4837 8.8836 9.9600 9.9835 10.2382 10.2510
10.2510 13.7346 14.4695 14.4695 15.9788 17.3142
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.1683 0.1683 ( 3278 PWs) bands (ev):
-99.3524 -58.1729 -56.9729 -56.9729 -56.9729 -24.7861 -24.7855 -24.7855
-8.2729 -7.5926 -7.5926 5.2607 5.7172 5.7172 6.5198 6.5198
6.7016 7.7895 7.7895 8.1979 9.8438 9.8438 9.9341 10.1810
10.1810 11.7168 12.9969 12.9969 13.1923 18.5082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.1683 0.3367 ( 3302 PWs) bands (ev):
-99.3524 -58.1727 -56.9729 -56.9729 -56.9729 -24.8404 -24.7834 -24.7830
-8.0701 -7.5787 -7.1138 4.1962 4.9932 5.4221 5.8206 6.1063
6.6765 7.5923 7.8106 8.1729 9.9203 10.0072 10.0147 10.1854
10.2930 12.5340 13.1382 14.1428 14.1976 17.0534
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.1683-0.5050 ( 3316 PWs) bands (ev):
-99.3524 -58.1727 -56.9730 -56.9729 -56.9729 -24.8674 -24.7822 -24.7818
-8.0183 -7.5717 -6.7746 3.3848 4.7160 5.2196 5.7608 6.0495
6.7193 7.4480 7.8180 8.0754 9.9611 10.1006 10.1501 10.1706
10.2791 12.8483 13.4633 14.6875 14.7618 16.2804
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.3367 0.3367 ( 3277 PWs) bands (ev):
-99.3523 -58.1726 -56.9729 -56.9729 -56.9729 -24.8380 -24.8375 -24.7808
-7.8507 -7.1622 -7.0497 4.1550 4.2289 4.4937 5.2689 5.4779
6.3246 7.7742 7.8328 8.5880 9.9358 10.0303 10.0326 10.2338
10.2641 13.0486 14.0483 14.1256 14.9347 17.2651
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.3367-0.5050 ( 3294 PWs) bands (ev):
-99.3524 -58.1725 -56.9730 -56.9729 -56.9729 -24.8646 -24.8364 -24.7795
-7.8110 -7.0987 -6.7517 3.3969 4.0579 4.2742 5.1206 5.3960
6.3253 7.7471 7.8350 8.6963 9.9945 10.0163 10.1190 10.2207
10.2279 13.2909 14.0090 14.6700 15.4321 17.1651
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683-0.5050-0.5050 ( 3304 PWs) bands (ev):
-99.3524 -58.1725 -56.9730 -56.9730 -56.9729 -24.8633 -24.8633 -24.7783
-7.7777 -6.7400 -6.7400 3.3904 3.4144 3.7666 5.1554 5.1554
6.3093 7.8062 7.8062 8.9229 9.9419 9.9992 10.1937 10.2124
10.2124 13.1883 14.6752 14.6752 15.9590 17.6642
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3367 0.3367 0.3367 ( 3295 PWs) bands (ev):
-99.3524 -58.1725 -56.9729 -56.9729 -56.9729 -24.8356 -24.8350 -24.8350
-7.2919 -7.0341 -7.0341 4.1809 4.2436 4.2436 4.5689 4.6750
4.6750 8.3640 8.3640 8.7562 9.9629 9.9629 9.9658 10.2392
10.2392 12.8260 14.5681 14.9684 14.9684 17.5137
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3367 0.3367-0.5050 ( 3312 PWs) bands (ev):
-99.3524 -58.1724 -56.9730 -56.9729 -56.9729 -24.8620 -24.8340 -24.8337
-7.1974 -7.0262 -6.7327 3.4115 4.1445 4.2745 4.3148 4.3602
4.6893 8.4732 8.5330 8.8397 9.9665 9.9797 10.0630 10.1089
10.1955 12.6225 14.8177 15.2584 15.5248 17.9676
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3367-0.5050-0.5050 ( 3292 PWs) bands (ev):
-99.3523 -58.1723 -56.9730 -56.9730 -56.9729 -24.8606 -24.8606 -24.8326
-7.1045 -6.7232 -6.7232 3.4151 3.4222 3.9484 4.3375 4.3410
4.3410 8.6918 8.6918 9.0111 9.9053 10.0278 10.0488 10.0488
10.0953 12.2895 15.3943 15.3943 15.9407 18.4602
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5050-0.5050-0.5050 ( 3328 PWs) bands (ev):
-99.3524 -58.1723 -56.9730 -56.9730 -56.9730 -24.8593 -24.8593 -24.8593
-6.7146 -6.7146 -6.7146 3.4261 3.4261 3.4283 4.0464 4.0464
4.0464 9.0618 9.0618 9.0618 9.8868 9.8868 9.8868 10.0394
10.0394 11.8977 15.9350 15.9350 15.9350 19.1206
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 0.9999
0.9999 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7847 ev
! total energy = -642.17332199 Ry
Harris-Foulkes estimate = -642.17332199 Ry
estimated scf accuracy < 1.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -382.76910587 Ry
hartree contribution = 217.04846940 Ry
xc contribution = -102.08512339 Ry
ewald contribution = -374.36714497 Ry
smearing contrib. (-TS) = -0.00041717 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.950E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.950E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 4.93
0.00003354 0.00000000 0.00000000 4.93 0.00 0.00
0.00000000 0.00003354 0.00000000 0.00 4.93 0.00
0.00000000 0.00000000 0.00003354 0.00 0.00 4.93
kinetic stress (kbar) 30464.18 0.00 0.00
0.00 30464.18 0.00
0.00 0.00 30464.18
local stress (kbar) -4233.36 0.00 0.00
0.00 -4233.36 -0.00
0.00 -0.00 -4233.36
nonloc. stress (kbar) 2301.83 0.00 0.00
0.00 2301.83 0.00
0.00 0.00 2301.83
hartree stress (kbar) 26117.05 -0.00 -0.00
-0.00 26117.05 0.00
-0.00 0.00 26117.05
exc-cor stress (kbar) 1215.24 -0.00 -0.00
-0.00 1215.24 -0.00
-0.00 -0.00 1215.24
corecor stress (kbar) -10813.07 -0.00 0.00
-0.00 -10813.07 -0.00
0.00 0.00 -10813.07
ewald stress (kbar) -45046.93 -0.00 -0.00
-0.00 -45046.93 0.00
-0.00 0.00 -45046.93
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 = -642.1709732560 Ry
enthalpy new = -642.1733219939 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0030967305 bohr
new conv_thr = 1.0E-12 Ry
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 -0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 -0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
Writing output data file aiida.save
Check: negative starting charge= -0.094155
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.094147
negative rho (up, down): 9.970E-02 0.000E+00
extrapolated charge 50.11258, renormalised to 50.00000
total cpu time spent up to now is 366.8 secs
per-process dynamical memory: 81.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 9.944E-02 0.000E+00
total cpu time spent up to now is 373.6 secs
total energy = -642.15295525 Ry
Harris-Foulkes estimate = -641.41909799 Ry
estimated scf accuracy < 0.01882044 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-05, avg # of iterations = 3.2
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 380.1 secs
total energy = -642.16042306 Ry
Harris-Foulkes estimate = -642.21380948 Ry
estimated scf accuracy < 0.18327931 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-05, avg # of iterations = 3.0
negative rho (up, down): 9.947E-02 0.000E+00
total cpu time spent up to now is 386.5 secs
total energy = -642.17414529 Ry
Harris-Foulkes estimate = -642.17607775 Ry
estimated scf accuracy < 0.01394469 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.79E-05, avg # of iterations = 1.0
negative rho (up, down): 9.948E-02 0.000E+00
total cpu time spent up to now is 392.7 secs
total energy = -642.17378539 Ry
Harris-Foulkes estimate = -642.17437720 Ry
estimated scf accuracy < 0.00683585 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-05, avg # of iterations = 1.8
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 398.9 secs
total energy = -642.17336628 Ry
Harris-Foulkes estimate = -642.17393650 Ry
estimated scf accuracy < 0.00329206 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-06, avg # of iterations = 1.9
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 405.2 secs
total energy = -642.17339272 Ry
Harris-Foulkes estimate = -642.17347165 Ry
estimated scf accuracy < 0.00105150 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 1.9
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 411.4 secs
total energy = -642.17343519 Ry
Harris-Foulkes estimate = -642.17343498 Ry
estimated scf accuracy < 0.00054413 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 417.6 secs
total energy = -642.17337606 Ry
Harris-Foulkes estimate = -642.17343626 Ry
estimated scf accuracy < 0.00055777 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 423.8 secs
total energy = -642.17338252 Ry
Harris-Foulkes estimate = -642.17338313 Ry
estimated scf accuracy < 0.00030108 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.02E-07, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 430.0 secs
total energy = -642.17329615 Ry
Harris-Foulkes estimate = -642.17338414 Ry
estimated scf accuracy < 0.00029304 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-07, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 436.3 secs
total energy = -642.17333953 Ry
Harris-Foulkes estimate = -642.17334075 Ry
estimated scf accuracy < 0.00000788 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 442.6 secs
total energy = -642.17333731 Ry
Harris-Foulkes estimate = -642.17334057 Ry
estimated scf accuracy < 0.00001113 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 2.1
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 448.9 secs
total energy = -642.17333803 Ry
Harris-Foulkes estimate = -642.17333797 Ry
estimated scf accuracy < 0.00000332 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 2.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 455.1 secs
total energy = -642.17333917 Ry
Harris-Foulkes estimate = -642.17333831 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 461.5 secs
total energy = -642.17333885 Ry
Harris-Foulkes estimate = -642.17333981 Ry
estimated scf accuracy < 0.00001018 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 467.7 secs
total energy = -642.17333789 Ry
Harris-Foulkes estimate = -642.17333893 Ry
estimated scf accuracy < 0.00000679 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 474.0 secs
total energy = -642.17334156 Ry
Harris-Foulkes estimate = -642.17333926 Ry
estimated scf accuracy < 0.00000606 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 1.1
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 480.2 secs
total energy = -642.17333528 Ry
Harris-Foulkes estimate = -642.17334172 Ry
estimated scf accuracy < 0.00001182 Ry
iteration # 19 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 486.6 secs
total energy = -642.17333672 Ry
Harris-Foulkes estimate = -642.17333718 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 20 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.59E-09, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 492.9 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333697 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 21 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.02E-11, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 499.1 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 22 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-11, avg # of iterations = 2.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 505.4 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 3.4E-09 Ry
iteration # 23 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.88E-12, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 511.7 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 2.4E-10 Ry
iteration # 24 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-13, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 518.1 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 8.4E-12 Ry
iteration # 25 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.2
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 524.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7294 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7362
9.7362 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1682 ( 3279 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7070 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3364 ( 3306 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0077 -57.0077 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1685 4.1618 6.0852 6.0852 6.1496 6.8188
6.8188 7.3740 8.1228 8.1228 9.8303 9.8846 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5047 ( 3250 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8317 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2206 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682 0.1682 ( 3279 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8302 -24.8297 -24.8013
-8.4707 -7.7498 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1837
7.3640 7.4803 7.9491 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1682 0.3364 ( 3306 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0077 -57.0077 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0904 5.9868 6.0687 6.6638
6.7728 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682-0.5047 ( 3312 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.9108 -24.8262 -24.7977
-8.2609 -7.6832 -6.8195 3.3539 4.8152 5.9522 6.0068 6.4694
6.5579 7.4702 7.8075 7.8561 9.9530 9.9563 10.1758 10.1777
10.2492 12.3241 13.5504 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364 0.3364 ( 3289 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.8817 -24.8812 -24.7966
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5743 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364-0.5047 ( 3302 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9681 4.2362 5.9796 6.1398
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1597
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5047-0.5047 ( 3276 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.1682 ( 3278 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8292 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4916 6.4916
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9529 12.9529 13.1481 18.4612
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.3364 ( 3302 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.8828 -24.8265 -24.8261
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0738
6.6441 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1503 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682-0.5047 ( 3316 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8249
-8.0446 -7.5988 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7116 16.2361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364 0.3364 ( 3277 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2453 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1979
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364-0.5047 ( 3294 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682-0.5047-0.5047 ( 3304 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8045 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1331 5.1331
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1580 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364 0.3364 ( 3295 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364-0.5047 ( 3312 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9042 -24.8765 -24.8762
-7.2284 -7.0576 -6.7667 3.3864 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364-0.5047-0.5047 ( 3292 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3990 3.9292 4.3082 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3422 15.3422 15.8861 18.4129
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5047-0.5047-0.5047 ( 3328 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4029 3.4029 4.0270 4.0270
4.0270 9.0284 9.0284 9.0284 9.8523 9.8523 9.8523 10.0045
10.0045 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 1.7E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22689324 Ry
hartree contribution = 217.21053149 Ry
xc contribution = -102.07633643 Ry
ewald contribution = -374.08021976 Ry
smearing contrib. (-TS) = -0.00041901 Ry
convergence has been achieved in 25 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.950E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.950E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.23
-0.00000159 0.00000000 0.00000000 -0.23 0.00 0.00
0.00000000 -0.00000159 0.00000000 0.00 -0.23 0.00
0.00000000 0.00000000 -0.00000159 0.00 0.00 -0.23
kinetic stress (kbar) 30388.39 0.00 0.00
0.00 30388.39 0.00
0.00 0.00 30388.39
local stress (kbar) -4279.23 0.00 0.00
0.00 -4279.23 -0.00
0.00 -0.00 -4279.23
nonloc. stress (kbar) 2297.80 0.00 0.00
0.00 2297.80 0.00
0.00 0.00 2297.80
hartree stress (kbar) 26076.50 -0.00 -0.00
-0.00 26076.50 0.00
-0.00 0.00 26076.50
exc-cor stress (kbar) 1213.26 -0.00 0.00
-0.00 1213.26 0.00
0.00 0.00 1213.26
corecor stress (kbar) -10787.98 0.00 0.00
0.00 -10787.98 0.00
0.00 0.00 -10787.98
ewald stress (kbar) -44908.98 -0.00 0.00
-0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 = -642.1733369565 Ry
Begin final coordinates
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 -0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 -0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
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 2617 1049 317 101313 25677 4169
bravais-lattice index = 0
lattice parameter (alat) = 7.4887 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.488691 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) = ( 0.990771 0.000000 0.000000 )
a(2) = ( 0.000000 0.990771 0.000000 )
a(3) = ( 0.000000 0.000000 0.990771 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.009315 0.000000 0.000000 )
b(2) = ( 0.000000 1.009315 0.000000 )
b(3) = ( 0.000000 0.000000 1.009315 )
PseudoPot. # 1 for Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 -0.0000000 0.0000000 )
2 Ta tau( 2) = ( 0.4953856 0.4953856 0.4953856 )
3 O tau( 3) = ( 0.4953856 0.4953856 0.0000000 )
4 O tau( 4) = ( 0.4953856 -0.0000000 0.4953856 )
5 O tau( 5) = ( 0.0000000 0.4953856 0.4953856 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cu tau( 1) = ( 0.0000000 -0.0000000 0.0000000 )
2 Ta 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 0.1682191), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 0.3364382), wk = 0.0555556
k( 4) = ( 0.0000000 0.0000000 -0.5046574), wk = 0.0277778
k( 5) = ( 0.0000000 0.1682191 0.1682191), wk = 0.1111111
k( 6) = ( 0.0000000 0.1682191 0.3364382), wk = 0.2222222
k( 7) = ( 0.0000000 0.1682191 -0.5046574), wk = 0.1111111
k( 8) = ( 0.0000000 0.3364382 0.3364382), wk = 0.1111111
k( 9) = ( 0.0000000 0.3364382 -0.5046574), wk = 0.1111111
k( 10) = ( 0.0000000 -0.5046574 -0.5046574), wk = 0.0277778
k( 11) = ( 0.1682191 0.1682191 0.1682191), wk = 0.0740741
k( 12) = ( 0.1682191 0.1682191 0.3364382), wk = 0.2222222
k( 13) = ( 0.1682191 0.1682191 -0.5046574), wk = 0.1111111
k( 14) = ( 0.1682191 0.3364382 0.3364382), wk = 0.2222222
k( 15) = ( 0.1682191 0.3364382 -0.5046574), wk = 0.2222222
k( 16) = ( 0.1682191 -0.5046574 -0.5046574), wk = 0.0555556
k( 17) = ( 0.3364382 0.3364382 0.3364382), wk = 0.0740741
k( 18) = ( 0.3364382 0.3364382 -0.5046574), wk = 0.1111111
k( 19) = ( 0.3364382 -0.5046574 -0.5046574), wk = 0.0555556
k( 20) = ( -0.5046574 -0.5046574 -0.5046574), 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.01 Mb ( 700)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.094147
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.607E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
Writing output data file aiida.save
total cpu time spent up to now is 571.8 secs
per-process dynamical memory: 85.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 10.1
negative rho (up, down): 9.710E-02 0.000E+00
total cpu time spent up to now is 579.3 secs
total energy = -641.59570942 Ry
Harris-Foulkes estimate = -642.58318672 Ry
estimated scf accuracy < 1.26384588 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.8
negative rho (up, down): 9.765E-02 0.000E+00
total cpu time spent up to now is 585.6 secs
total energy = -639.12890037 Ry
Harris-Foulkes estimate = -643.12461482 Ry
estimated scf accuracy < 17.16916929 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.4
negative rho (up, down): 9.807E-02 0.000E+00
total cpu time spent up to now is 591.9 secs
total energy = -642.09892352 Ry
Harris-Foulkes estimate = -642.63983038 Ry
estimated scf accuracy < 1.87904945 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 2.3
negative rho (up, down): 9.914E-02 0.000E+00
total cpu time spent up to now is 597.9 secs
total energy = -642.18633976 Ry
Harris-Foulkes estimate = -642.28584952 Ry
estimated scf accuracy < 0.38406605 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.6
negative rho (up, down): 9.922E-02 0.000E+00
total cpu time spent up to now is 603.8 secs
total energy = -642.19349863 Ry
Harris-Foulkes estimate = -642.20296011 Ry
estimated scf accuracy < 0.13121223 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-04, avg # of iterations = 2.0
negative rho (up, down): 9.924E-02 0.000E+00
total cpu time spent up to now is 609.8 secs
total energy = -642.18765953 Ry
Harris-Foulkes estimate = -642.19725661 Ry
estimated scf accuracy < 0.08826161 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.3
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 615.7 secs
total energy = -642.16826936 Ry
Harris-Foulkes estimate = -642.18862566 Ry
estimated scf accuracy < 0.05773768 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-04, avg # of iterations = 3.0
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 621.8 secs
total energy = -642.17305157 Ry
Harris-Foulkes estimate = -642.17416073 Ry
estimated scf accuracy < 0.00441090 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.82E-06, avg # of iterations = 3.4
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 627.8 secs
total energy = -642.17301979 Ry
Harris-Foulkes estimate = -642.17344567 Ry
estimated scf accuracy < 0.00104370 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-06, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 633.9 secs
total energy = -642.17326783 Ry
Harris-Foulkes estimate = -642.17327207 Ry
estimated scf accuracy < 0.00002748 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 640.0 secs
total energy = -642.17326274 Ry
Harris-Foulkes estimate = -642.17328915 Ry
estimated scf accuracy < 0.00008159 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 646.1 secs
total energy = -642.17327041 Ry
Harris-Foulkes estimate = -642.17327094 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.33E-09, avg # of iterations = 1.5
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 652.0 secs
total energy = -642.17327028 Ry
Harris-Foulkes estimate = -642.17327052 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 658.0 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 9.9E-09 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-11, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 664.2 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 2.5E-09 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.96E-12, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 670.2 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 9.4E-11 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-13, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 676.3 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 3.8E-12 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 682.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2204 -57.0076 -57.0076 -57.0076 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1682 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0076 -57.0076 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4485
7.4485 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3364 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8000 -24.8000
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6961 13.6961 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5047 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9121 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682 0.1682 ( 3183 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0076 -24.8301 -24.8296 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1682 0.3364 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8274 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682-0.5047 ( 3220 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364 0.3364 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364-0.5047 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8801 -24.7953
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1597
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5047-0.5047 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.1682 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8284 -24.8284
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.3364 ( 3209 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682-0.5047 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9094 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364 0.3364 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8799 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364-0.5047 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682-0.5047-0.5047 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364 0.3364 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364-0.5047 ( 3206 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364-0.5047-0.5047 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8750
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5047-0.5047-0.5047 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8805 15.8805 15.8805 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 6.8E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22682678 Ry
hartree contribution = 217.21051999 Ry
xc contribution = -102.07632482 Ry
ewald contribution = -374.08021976 Ry
smearing contrib. (-TS) = -0.00041901 Ry
convergence has been achieved in 18 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.43
-0.00000292 0.00000000 0.00000000 -0.43 0.00 0.00
0.00000000 -0.00000292 0.00000000 0.00 -0.43 0.00
0.00000000 0.00000000 -0.00000292 0.00 0.00 -0.43
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 -0.00
0.00 -4279.16 0.00
-0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.49 0.00 0.00
0.00 2297.49 0.00
0.00 0.00 2297.49
hartree stress (kbar) 26076.50 -0.00 0.00
-0.00 26076.50 0.00
0.00 0.00 26076.50
exc-cor stress (kbar) 1213.26 -0.00 -0.00
-0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 -0.00
-0.00 -0.00 -10787.99
ewald stress (kbar) -44908.98 -0.00 0.00
-0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 : 18.20s CPU 18.38s WALL ( 2 calls)
electrons : 502.21s CPU 510.07s WALL ( 4 calls)
update_pot : 20.05s CPU 20.21s WALL ( 2 calls)
forces : 42.63s CPU 42.95s WALL ( 4 calls)
stress : 106.11s CPU 107.32s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.76s CPU 0.77s WALL ( 2 calls)
potinit : 2.44s CPU 2.48s WALL ( 2 calls)
Called by electrons:
c_bands : 67.63s CPU 68.67s WALL ( 81 calls)
sum_band : 188.68s CPU 191.78s WALL ( 81 calls)
v_of_rho : 15.19s CPU 15.84s WALL ( 85 calls)
v_h : 1.09s CPU 1.10s WALL ( 85 calls)
v_xc : 15.33s CPU 16.01s WALL ( 93 calls)
newd : 237.59s CPU 240.46s WALL ( 85 calls)
mix_rho : 2.84s CPU 2.87s WALL ( 81 calls)
Called by c_bands:
init_us_2 : 1.65s CPU 1.69s WALL ( 516 calls)
cegterg : 60.84s CPU 61.67s WALL ( 243 calls)
Called by sum_band:
sum_band:bec : 0.05s CPU 0.03s WALL ( 243 calls)
addusdens : 168.29s CPU 171.23s WALL ( 81 calls)
Called by *egterg:
h_psi : 49.49s CPU 49.74s WALL ( 879 calls)
s_psi : 2.59s CPU 2.59s WALL ( 879 calls)
g_psi : 0.39s CPU 0.37s WALL ( 630 calls)
cdiaghg : 1.39s CPU 1.32s WALL ( 867 calls)
cegterg:over : 2.41s CPU 2.41s WALL ( 630 calls)
cegterg:upda : 1.75s CPU 1.85s WALL ( 630 calls)
cegterg:last : 0.95s CPU 0.96s WALL ( 249 calls)
Called by h_psi:
h_psi:vloc : 44.11s CPU 44.37s WALL ( 879 calls)
h_psi:vnl : 5.03s CPU 5.09s WALL ( 879 calls)
add_vuspsi : 2.61s CPU 2.63s WALL ( 879 calls)
General routines
calbec : 3.44s CPU 3.50s WALL ( 1146 calls)
fft : 10.25s CPU 10.42s WALL ( 1446 calls)
ffts : 0.18s CPU 0.22s WALL ( 166 calls)
fftw : 46.02s CPU 46.39s WALL ( 42414 calls)
interpolate : 1.51s CPU 1.56s WALL ( 166 calls)
Parallel routines
fft_scatter : 6.37s CPU 6.54s WALL ( 44026 calls)
PWSCF : 11m35.46s CPU 11m47.23s WALL
This run was terminated on: 18:58:54 27Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 2915682 resources: utime ~5587s, stime ~56s, Rss ~247092, inblocks ~276509, outblocks ~184840
;
.
12 0/data-file.xml 89e7c1db8765fd7cdd719dd0cfb9404a
daf09d6a85ad0dd274271d77ead85d5a0a4524e4 ? output
;
T
T
F
F
|
None
free
7.488690623239527E+000
7.488690623239527E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
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0.000000000000000E+000 7.419579308454357E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 7.419579308454357E+000
1.009314721483794E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.009314721483794E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 1.009314721483794E+000
|
5
3
Cu
6.354600000000000E+001
cu_pbesol_v1.2.uspp.F.UPF
O
1.599940000000000E+001
o_pbesol_v1.2.uspp.F.UPF
Ta
1.809478800000000E+002
ta_pbesol_v1.uspp.F.UPF
./pseudo/
48
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3220
3203
3206
3216
3188
3209
3232
3215
3208
3200
3217
3206
3208
3184
;
.
13 1/ . . ? ? . .
14 1/.aiida/ . . ? input . .
15 1/.aiida/calcinfo.json 3a90529f1ec41a9885ea8635f96b2731
8a449689bce21f8419927ff5522bb95b81cde4ec ? 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/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/cu_pbesol_v1.2.uspp.F.UPF", "./pseudo/cu_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_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": "7d562527-22b8-4488-a9f7-7dd8ebc5decb"}'
.
16 1/.aiida/job_tmpl.json 804578959a12ac15649f560226910535
963950c4b650928825cd43e60b47ce4f869b783f ? 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-35259", "stdin_name": null}'
.
17 1/_aiidasubmit.sh 2f41dcdba4ffda4c75a86907d8bb7970
d43fa3a3d361c0af26e7e38563645d1b0bdfb836 ? script
;#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-35259"
#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 061e0e83a353abab8260f98bb48e8e3c
f07a32916092890f7696fc37c8a7f0764abda926 ? 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
Cu 63.546 cu_pbesol_v1.2.uspp.F.UPF
O 15.9994 o_pbesol_v1.2.uspp.F.UPF
Ta 180.94788 ta_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cu 0.0000000000 -0.0000000000 0.0000000000
Ta 1.9631361337 1.9631361337 1.9631361337
O 1.9631361337 1.9631361337 0.0000000000
O 1.9631361337 -0.0000000000 1.9631361337
O 0.0000000000 1.9631361337 1.9631361337
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
3.9262722674 0.0000000000 0.0000000000
0.0000000000 3.9262722674 0.0000000000
0.0000000000 0.0000000000 3.9262722674
;
.
19 1/out/ . . ? input . .
20 1/pseudo/ . . ? input . .
21 1/pseudo/cu_pbesol_v1.2.uspp.F.UPF 9756a2ec9488b52ead7a8e4006543bdf
82211ce3ea7019d551c5f7a59258a05b916f4bf9 ? input
;
Generated using Vanderbilt code, version 7 3 6
Author: kfg Generation date: 3 2 2014
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
1.45000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 3 0 2.00 0.00000000000 1.40000000000 -10.01984066000
3P 3 1 6.00 0.00000000000 1.55000000000 -6.88107574200
3D 3 2 8.00 0.00000000000 1.50000000000 -1.85277483900
4S 4 0 2.00 0.00000000000 1.40000000000 -1.13753027100
4P 4 1 0.00 0.00000000000 1.55000000000 -0.65159567400
0 Version Number
Cu Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
19.00000000000 Z valence
-401.80147575600 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
2 Max angular momentum component
867 Number of points in mesh
5 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 6.00
3D 2 8.00
4S 0 2.00
4P 1 0.00
0.00000000000E+00 1.46106238207E-06 2.94709958648E-06 4.45853852296E-06
5.99581339868E-06 7.55936584296E-06 9.14964503416E-06 1.07671078287E-05
1.24122188924E-05 1.40854508338E-05 1.57872843400E-05 1.75182083149E-05
1.92787200195E-05 2.10693252146E-05 2.28905383066E-05 2.47428824947E-05
2.66268899215E-05 2.85431018259E-05 3.04920686986E-05 3.24743504399E-05
3.44905165211E-05 3.65411461476E-05 3.86268284258E-05 4.07481625317E-05
4.29057578835E-05 4.51002343167E-05 4.73322222620E-05 4.96023629261E-05
5.19113084767E-05 5.42597222290E-05 5.66482788370E-05 5.90776644867E-05
6.15485770935E-05 6.40617265030E-05 6.66178346942E-05 6.92176359876E-05
7.18618772558E-05 7.45513181382E-05 7.72867312590E-05 8.00689024495E-05
8.28986309737E-05 8.57767297578E-05 8.87040256239E-05 9.16813595275E-05
9.47095867989E-05 9.77895773893E-05 1.00922216120E-04 1.04108402939E-04
1.07349053174E-04 1.10645097802E-04 1.13997483713E-04 1.17407173983E-04
1.20875148149E-04 1.24402402494E-04 1.27989950329E-04 1.31638822287E-04
1.35350066620E-04 1.39124749494E-04 1.42963955304E-04 1.46868786980E-04
1.50840366303E-04 1.54879834233E-04 1.58988351228E-04 1.63167097588E-04
1.67417273786E-04 1.71740100813E-04 1.76136820536E-04 1.80608696046E-04
1.85157012027E-04 1.89783075122E-04 1.94488214310E-04 1.99273781285E-04
2.04141150849E-04 2.09091721302E-04 2.14126914849E-04 2.19248178002E-04
2.24456982001E-04 2.29754823235E-04 2.35143223672E-04 2.40623731293E-04
2.46197920544E-04 2.51867392781E-04 2.57633776733E-04 2.63498728971E-04
2.69463934382E-04 2.75531106655E-04 2.81701988771E-04 2.87978353504E-04
2.94362003932E-04 3.00854773956E-04 3.07458528822E-04 3.14175165661E-04
3.21006614033E-04 3.27954836481E-04 3.35021829094E-04 3.42209622083E-04
3.49520280363E-04 3.56955904142E-04 3.64518629533E-04 3.72210629160E-04
3.80034112785E-04 3.87991327945E-04 3.96084560592E-04 4.04316135756E-04
4.12688418210E-04 4.21203813148E-04 4.29864766878E-04 4.38673767525E-04
4.47633345744E-04 4.56746075448E-04 4.66014574549E-04 4.75441505707E-04
4.85029577096E-04 4.94781543185E-04 5.04700205524E-04 5.14788413553E-04
5.25049065419E-04 5.35485108809E-04 5.46099541795E-04 5.56895413701E-04
5.67875825969E-04 5.79043933061E-04 5.90402943357E-04 6.01956120081E-04
6.13706782238E-04 6.25658305565E-04 6.37814123504E-04 6.50177728185E-04
6.62752671433E-04 6.75542565787E-04 6.88551085535E-04 7.01781967773E-04
7.15239013478E-04 7.28926088598E-04 7.42847125165E-04 7.57006122425E-04
7.71407147981E-04 7.86054338972E-04 8.00951903251E-04 8.16104120600E-04
8.31515343957E-04 8.47190000670E-04 8.63132593764E-04 8.79347703237E-04
8.95839987376E-04 9.12614184096E-04 9.29675112298E-04 9.47027673258E-04
9.64676852030E-04 9.82627718881E-04 1.00088543075E-03 1.01945523272E-03
1.03834245954E-03 1.05755253714E-03 1.07709098421E-03 1.09696341377E-03
1.11717553477E-03 1.13773315377E-03 1.15864217658E-03 1.17990860996E-03
1.20153856333E-03 1.22353825057E-03 1.24591399176E-03 1.26867221502E-03
1.29181945834E-03 1.31536237148E-03 1.33930771786E-03 1.36366237653E-03
1.38843334409E-03 1.41362773677E-03 1.43925279244E-03 1.46531587267E-03
1.49182446488E-03 1.51878618447E-03 1.54620877704E-03 1.57410012056E-03
1.60246822766E-03 1.63132124797E-03 1.66066747039E-03 1.69051532553E-03
1.72087338810E-03 1.75175037938E-03 1.78315516973E-03 1.81509678114E-03
1.84758438982E-03 1.88062732883E-03 1.91423509077E-03 1.94841733050E-03
1.98318386791E-03 2.01854469076E-03 2.05450995752E-03 2.09109000032E-03
2.12829532791E-03 2.16613662864E-03 2.20462477360E-03 2.24377081968E-03
2.28358601279E-03 2.32408179106E-03 2.36526978814E-03 2.40716183654E-03
2.44976997105E-03 2.49310643216E-03 2.53718366959E-03 2.58201434587E-03
2.62761134000E-03 2.67398775111E-03 2.72115690224E-03 2.76913234419E-03
2.81792785935E-03 2.86755746575E-03 2.91803542101E-03 2.96937622647E-03
3.02159463134E-03 3.07470563696E-03 3.12872450111E-03 3.18366674235E-03
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3.47279057993E-03 3.53361415060E-03 3.59547741533E-03 3.65839814623E-03
3.72239441921E-03 3.78748461916E-03 3.85368744525E-03 3.92102191625E-03
3.98950737606E-03 4.05916349922E-03 4.13001029660E-03 4.20206812110E-03
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4.90862001123E-03 4.99398708217E-03 5.08081338405E-03 5.16912386038E-03
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6.03503862257E-03 6.13966024762E-03 6.24607023335E-03 6.35429914927E-03
6.46437808746E-03 6.57633867147E-03 6.69021306542E-03 6.80603398320E-03
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7.41552110035E-03 7.54374014674E-03 7.67415091878E-03 7.80679088097E-03
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9.10737158317E-03 9.26451045239E-03 9.42433539128E-03 9.58689231445E-03
9.75222792135E-03 9.92038970970E-03 1.00914259891E-02 1.02653858951E-02
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1.80232106954E-02 1.83327533912E-02 1.86475872874E-02 1.89678028296E-02
1.92934920097E-02 1.96247483917E-02 1.99616671393E-02 2.03043450426E-02
2.06528805465E-02 2.10073737784E-02 2.13679265773E-02 2.17346425232E-02
2.21076269663E-02 2.24869870580E-02 2.28728317810E-02 2.32652719810E-02
2.36644203986E-02 2.40703917013E-02 2.44833025168E-02 2.49032714665E-02
2.53304191993E-02 2.57648684264E-02 2.62067439567E-02 2.66561727326E-02
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3.55862292382E-02 3.61959872248E-02 3.68161681731E-02 3.74469502493E-02
3.80885146647E-02 3.87410457284E-02 3.94047309000E-02 4.00797608434E-02
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8.03871517234E-02 8.17627189551E-02 8.31617995888E-02 8.45847955534E-02
8.60321156481E-02 8.75041756599E-02 8.90013984832E-02 9.05242142411E-02
9.20730604091E-02 9.36483819408E-02 9.52506313955E-02 9.68802690685E-02
9.85377631232E-02 1.00223589726E-01 1.01938233181E-01 1.03682186073E-01
1.05455949406E-01 1.07260032748E-01 1.09094954376E-01 1.10961241430E-01
1.12859430055E-01 1.14790065566E-01 1.16753702597E-01 1.18750905262E-01
1.20782247320E-01 1.22848312334E-01 1.24949693847E-01 1.27086995545E-01
1.29260831432E-01 1.31471826009E-01 1.33720614453E-01 1.36007842797E-01
1.38334168118E-01 1.40700258723E-01 1.43106794345E-01 1.45554466335E-01
1.48043977862E-01 1.50576044114E-01 1.53151392504E-01 1.55770762881E-01
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3.12178618103E-01 3.17516336961E-01 3.22945296674E-01 3.28467056876E-01
3.34083203863E-01 3.39795351044E-01 3.45605139410E-01 3.51514237999E-01
3.57524344382E-01 3.63637185146E-01 3.69854516391E-01 3.76178124237E-01
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1.29661483506E+00 1.31878011716E+00 1.34132428381E+00 1.36425381154E+00
1.38757528754E+00 1.41129541162E+00 1.43542099812E+00 1.45995897785E+00
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1.58908576094E+00 1.61625042534E+00 1.64387943176E+00 1.67198071749E+00
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-1.02128937263E-05 -1.07501477827E-05 -1.13155798123E-05 -1.19106678137E-05
-1.25369628003E-05 -1.31960984338E-05 -1.38897935485E-05 -1.46198568950E-05
-1.53881922380E-05 -1.61968017150E-05 -1.70477934286E-05 -1.79433847027E-05
-1.88859091217E-05 -1.98778224405E-05 -2.09217083956E-05 -2.20202854103E-05
-2.31764156821E-05 -2.43931085568E-05 -2.56735322174E-05 -2.70210201677E-05
-2.84390796054E-05 -2.99314024966E-05 -3.15018694248E-05 -3.31545703424E-05
-3.48938042960E-05 -3.67240938304E-05 -3.86502033880E-05 -4.06771396323E-05
-4.28101757597E-05 -4.50548583653E-05 -4.74170233274E-05 -4.99028121771E-05
-5.25186875040E-05 -5.52714484958E-05 -5.81682501473E-05 -6.12166207142E-05
-6.44244818833E-05 -6.78001684729E-05 -7.13524521577E-05 -7.50905596732E-05
-7.90242041898E-05 -8.31635983198E-05 -8.75194987195E-05 -9.21032140499E-05
-9.69266475615E-05 -1.02002325103E-04 -1.07343422637E-04 -1.12963808144E-04
-1.18878070319E-04 -1.25101562199E-04 -1.31650435041E-04 -1.38541686341E-04
-1.45793198763E-04 -1.53423789578E-04 -1.61453257150E-04 -1.69902433117E-04
-1.78793238672E-04 -1.88148735590E-04 -1.97993191261E-04 -2.08352139289E-04
-2.19252446482E-04 -2.30722375628E-04 -2.42791676774E-04 -2.55491638425E-04
-2.68855191122E-04 -2.82916978685E-04 -2.97713453064E-04 -3.13282971030E-04
-3.29665885537E-04 -3.46904658419E-04 -3.65043963290E-04 -3.84130806502E-04
-4.04214645740E-04 -4.25347515899E-04 -4.47584168680E-04 -4.70982208726E-04
-4.95602246130E-04 -5.21508050872E-04 -5.48766718030E-04 -5.77448839658E-04
-6.07628693400E-04 -6.39384416747E-04 -6.72798238898E-04 -7.07956659946E-04
-7.44950693846E-04 -7.83876099061E-04 -8.24833624363E-04 -8.67929265602E-04
-9.13274545714E-04 -9.60986795587E-04 -1.01118946025E-03 -1.06401241471E-03
-1.11959229858E-03 -1.17807286927E-03 -1.23960536927E-03 -1.30434891886E-03
-1.37247092195E-03 -1.44414749457E-03 -1.51956392776E-03 -1.59891515391E-03
-1.68240623570E-03 -1.77025293631E-03 -1.86268221411E-03 -1.95993285131E-03
-2.06225604078E-03 -2.16991604411E-03 -2.28319085411E-03 -2.40237292300E-03
-2.52776989837E-03 -2.65970540657E-03 -2.79851990440E-03 -2.94457150790E-03
-3.09823694884E-03 -3.25991250286E-03 -3.43001501785E-03 -3.60898296385E-03
-3.79727756151E-03 -3.99538393473E-03 -4.20381236487E-03 -4.42309957244E-03
-4.65381005312E-03 -4.89653757873E-03 -5.15190660606E-03 -5.42057391485E-03
-5.70323024560E-03 -6.00060203019E-03 -6.31345323223E-03 -6.64258724600E-03
-6.98884892586E-03 -7.35312668240E-03 -7.73635470656E-03 -8.13951529997E-03
-8.56364129392E-03 -9.00981863910E-03 -9.47918905298E-03 -9.97295287128E-03
-1.04923719632E-02 -1.10387728452E-02 -1.16135499109E-02 -1.22181688316E-02
-1.28541700743E-02 -1.35231726975E-02 -1.42268781556E-02 -1.49670744195E-02
-1.57456402367E-02 -1.65645495596E-02 -1.74258762159E-02 -1.83317987496E-02
-1.92846055125E-02 -2.02866999327E-02 -2.13406060392E-02 -2.24489742207E-02
-2.36145871859E-02 -2.48403662121E-02 -2.61293776125E-02 -2.74848394616E-02
-2.89101285724E-02 -3.04087877437E-02 -3.19845332448E-02 -3.36412625841E-02
-3.53830624602E-02 -3.72142171435E-02 -3.91392168277E-02 -4.11627665034E-02
-4.32897948531E-02 -4.55254634630E-02 -4.78751762130E-02 -5.03445888081E-02
-5.29396184815E-02 -5.56664538494E-02 -5.85315647292E-02 -6.15417121638E-02
-6.47039582363E-02 -6.80256759743E-02 -7.15145589940E-02 -7.51786309587E-02
-7.90262547282E-02 -8.30661410493E-02 -8.73073567258E-02 -9.17593320709E-02
-9.64318676305E-02 -1.01335139702E-01 -1.06479704850E-01 -1.11876502855E-01
-1.17536858092E-01 -1.23472478837E-01 -1.29695454461E-01 -1.36218249877E-01
-1.43053697166E-01 -1.50214983536E-01 -1.57715635895E-01 -1.65569500202E-01
-1.73790717047E-01 -1.82393690168E-01 -1.91393050307E-01 -2.00803610409E-01
-2.10640314547E-01 -2.20918176536E-01 -2.31652210441E-01 -2.42857348647E-01
-2.54548349732E-01 -2.66739691502E-01 -2.79445451340E-01 -2.92679168986E-01
-3.06453693785E-01 -3.20781011360E-01 -3.35672051519E-01 -3.51136472261E-01
-3.67182421641E-01 -3.83816272083E-01 -4.01042328734E-01 -4.18862507591E-01
-4.37275982233E-01 -4.56278799011E-01 -4.75863455921E-01 -4.96018447679E-01
-5.16727771868E-01 -5.37970399112E-01 -5.59719703265E-01 -5.81942855389E-01
-6.04600178469E-01 -6.27644468559E-01 -6.51020280769E-01 -6.74663187956E-01
-6.98499013225E-01 -7.22443047030E-01 -7.46399253281E-01 -7.70259479636E-01
-7.93902680786E-01 -8.17194174632E-01 -8.39984948016E-01 -8.62111034789E-01
-8.83392994786E-01 -9.03635520316E-01 -9.22627209723E-01 -9.40140542776E-01
-9.55932106926E-01 -9.69743119016E-01 -9.81300300933E-01 -9.90317162723E-01
-9.96495760144E-01 -9.99528986522E-01 -9.99103470342E-01 -9.94903139671E-01
-9.86613521410E-01 -9.73926827886E-01 -9.56547882487E-01 -9.34200911890E-01
-9.06637219965E-01 -8.73643722874E-01 -8.35052292170E-01 -7.90749806182E-01
-7.40688748028E-01 -6.84898125898E-01 -6.23494400215E-01 -5.56692014709E-01
-4.84813011090E-01 -4.08295094868E-01 -3.27697381965E-01 -2.43702931898E-01
-1.57117034345E-01 -6.88601105894E-02 2.00460037978E-02 1.08499655488E-01
1.95350078422E-01 2.79438278627E-01 3.59648877349E-01 4.34973180826E-01
5.04582989123E-01 5.67913560802E-01 6.24752667859E-01 6.75330721449E-01
7.20404473616E-01 7.61323778134E-01 8.00067338609E-01 8.39229418314E-01
8.81935381542E-01 9.31660199251E-01 9.91921507472E-01 1.06581884666E+00
1.15539542212E+00 1.26081133459E+00 1.37934243738E+00 1.50426368968E+00
1.62374996226E+00 1.72004480047E+00 1.76932849099E+00 1.74298851049E+00
1.61139835600E+00 1.35188230046E+00 9.63512734837E-01 4.90705731389E-01
9.72194471248E-02 -5.43435356771E-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 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
9 Number of nonzero Dij
1 1 -6.32491891437E-01
1 2 -2.76212026805E+00
2 2 8.73514349034E+00
3 3 2.36698782234E+01
3 4 -3.56894289398E+01
4 4 5.18523952151E+01
5 5 2.13129541047E+02
5 6 -2.36553239967E+02
6 6 2.62113512346E+02
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.15000000000E+00
2 1.15000000000E+00
3 1.15000000000E+00
4 1.15000000000E+00
5 1.15000000000E+00
1 1 0 i j (l(j))
3.14658371086E-01 Q_int
0.00000000000E+00 6.82110063214E-12 2.77527843774E-11 6.35187561998E-11
1.14871728246E-10 1.82594489296E-10 2.67501012279E-10 3.70437601168E-10
4.92284078658E-10 6.33955016033E-10 7.96401006707E-10 9.80609984965E-10
1.18760859149E-09 1.41846358729E-09 1.67428331777E-09 1.95621922861E-09
2.26546743536E-09 2.60327034856E-09 2.97091835634E-09 3.36975156653E-09
3.80116161034E-09 4.26659350971E-09 4.76754761068E-09 5.30558158490E-09
5.88231250187E-09 6.49941897420E-09 7.15864337845E-09 7.86179415438E-09
8.61074818505E-09 9.40745326081E-09 1.02539306300E-08 1.11522776394E-08
1.21046704678E-08 1.31133669549E-08 1.41807095309E-08 1.53091282480E-08
1.65011439187E-08 1.77593713646E-08 1.90865227789E-08 2.04854112069E-08
2.19589541491E-08 2.35101772898E-08 2.51422183574E-08 2.68583311194E-08
2.86618895178E-08 3.05563919485E-08 3.25454656922E-08 3.46328714987E-08
3.68225083328E-08 3.91184182860E-08 4.15247916599E-08 4.40459722276E-08
4.66864626789E-08 4.94509302560E-08 5.23442125865E-08 5.53713237194E-08
5.85374603728E-08 6.18480083995E-08 6.53085494784E-08 6.89248680395E-08
7.27029584307E-08 7.66490323346E-08 8.07695264443E-08 8.50711104068E-08
8.95606950434E-08 9.42454408568E-08 9.91327668351E-08 1.04230359562E-07
1.09546182646E-07 1.15088486475E-07 1.20865818315E-07 1.26887032757E-07
1.33161302529E-07 1.39698129687E-07 1.46507357190E-07 1.53599180883E-07
1.60984161892E-07 1.68673239461E-07 1.76677744219E-07 1.85009411924E-07
1.93680397675E-07 2.02703290625E-07 2.12091129198E-07 2.21857416846E-07
2.32016138341E-07 2.42581776642E-07 2.53569330347E-07 2.64994331749E-07
2.76872865519E-07 2.89221588041E-07 3.02057747417E-07 3.15399204166E-07
3.29264452642E-07 3.43672643200E-07 3.58643605121E-07 3.74197870345E-07
3.90356698020E-07 4.07142099906E-07 4.24576866659E-07 4.42684595028E-07
4.61489715995E-07 4.81017523893E-07 5.01294206530E-07 5.22346876361E-07
5.44203602741E-07 5.66893445297E-07 5.90446488451E-07 6.14893877150E-07
6.40267853826E-07 6.66601796640E-07 6.93930259055E-07 7.22289010773E-07
7.51715080101E-07 7.82246797772E-07 8.13923842295E-07 8.46787286872E-07
8.80879647942E-07 9.16244935401E-07 9.52928704572E-07 9.90978109962E-07
1.03044196089E-06 1.07137077904E-06 1.11381685801E-06 1.15783432489E-06
1.20347920406E-06 1.25080948305E-06 1.29988518087E-06 1.35076841850E-06
1.40352349199E-06 1.45821694799E-06 1.51491766196E-06 1.57369691899E-06
1.63462849753E-06 1.69778875597E-06 1.76325672214E-06 1.83111418609E-06
1.90144579585E-06 1.97433915670E-06 2.04988493377E-06 2.12817695820E-06
2.20931233700E-06 2.29339156666E-06 2.38051865079E-06 2.47080122169E-06
2.56435066622E-06 2.66128225601E-06 2.76171528214E-06 2.86577319451E-06
2.97358374599E-06 3.08527914161E-06 3.20099619284E-06 3.32087647726E-06
3.44506650370E-06 3.57371788317E-06 3.70698750558E-06 3.84503772264E-06
3.98803653712E-06 4.13615779855E-06 4.28958140574E-06 4.44849351632E-06
4.61308676347E-06 4.78356048017E-06 4.96012093119E-06 5.14298155308E-06
5.33236320250E-06 5.52849441305E-06 5.73161166107E-06 5.94195964053E-06
6.15979154747E-06 6.38536937426E-06 6.61896421400E-06 6.86085657546E-06
7.11133670889E-06 7.37070494308E-06 7.63927203403E-06 7.91735952576E-06
8.20530012345E-06 8.50343807956E-06 8.81212959325E-06 9.13174322359E-06
9.46266031703E-06 9.80527544970E-06 1.01599968848E-05 1.05272470462E-05
1.09074630076E-05 1.13010969996E-05 1.17086169333E-05 1.21305069431E-05
1.25672679465E-05 1.30194182255E-05 1.34874940259E-05 1.39720501789E-05
1.44736607429E-05 1.49929196688E-05 1.55304414869E-05 1.60868620183E-05
1.66628391110E-05 1.72590534007E-05 1.78762090983E-05 1.85150348047E-05
1.91762843536E-05 1.98607376829E-05 2.05692017373E-05 2.13025114005E-05
2.20615304613E-05 2.28471526114E-05 2.36603024788E-05 2.45019366964E-05
2.53730450075E-05 2.62746514091E-05 2.72078153358E-05 2.81736328828E-05
2.91732380727E-05 3.02078041652E-05 3.12785450117E-05 3.23867164579E-05
3.35336177929E-05 3.47205932503E-05 3.59490335594E-05 3.72203775510E-05
3.85361138178E-05 3.98977824331E-05 4.13069767274E-05 4.27653451276E-05
4.42745930587E-05 4.58364849116E-05 4.74528460785E-05 4.91255650587E-05
5.08565956366E-05 5.26479591355E-05 5.45017467485E-05 5.64201219499E-05
5.84053229900E-05 6.04596654757E-05 6.25855450401E-05 6.47854401041E-05
6.70619147333E-05 6.94176215934E-05 7.18553050074E-05 7.43778041180E-05
7.69880561595E-05 7.96890998421E-05 8.24840788530E-05 8.53762454777E-05
8.83689643471E-05 9.14657163127E-05 9.46701024559E-05 9.79858482355E-05
1.01416807778E-04 1.04966968314E-04 1.08640454773E-04 1.12441534529E-04
1.16374622314E-04 1.20444285300E-04 1.24655248359E-04 1.29012399496E-04
1.33520795478E-04 1.38185667653E-04 1.43012427967E-04 1.48006675194E-04
1.53174201377E-04 1.58520998487E-04 1.64053265323E-04 1.69777414632E-04
1.75700080496E-04 1.81828125948E-04 1.88168650876E-04 1.94729000179E-04
2.01516772211E-04 2.08539827520E-04 2.15806297882E-04 2.23324595644E-04
2.31103423395E-04 2.39151783967E-04 2.47478990777E-04 2.56094678527E-04
2.65008814274E-04 2.74231708877E-04 2.83774028840E-04 2.93646808562E-04
3.03861463003E-04 3.14429800797E-04 3.25364037801E-04 3.36676811124E-04
3.48381193623E-04 3.60490708912E-04 3.73019346872E-04 3.85981579709E-04
3.99392378549E-04 4.13267230610E-04 4.27622156965E-04 4.42473730908E-04
4.57839096958E-04 4.73735990508E-04 4.90182758152E-04 5.07198378707E-04
5.24802484958E-04 5.43015386150E-04 5.61858091239E-04 5.81352332958E-04
6.01520592692E-04 6.22386126216E-04 6.43972990302E-04 6.66306070250E-04
6.89411108352E-04 7.13314733335E-04 7.38044490804E-04 7.63628874735E-04
7.90097360040E-04 8.17480436242E-04 8.45809642303E-04 8.75117602645E-04
9.05438064395E-04 9.36805935899E-04 9.69257326560E-04 1.00282958802E-03
1.03756135677E-03 1.07349259817E-03 1.11066465202E-03 1.14912027962E-03
1.18890371250E-03 1.23006070278E-03 1.27263857518E-03 1.31668628092E-03
1.36225445334E-03 1.40939546545E-03 1.45816348947E-03 1.50861455828E-03
1.56080662909E-03 1.61479964918E-03 1.67065562382E-03 1.72843868665E-03
1.78821517225E-03 1.85005369126E-03 1.91402520805E-03 1.98020312094E-03
2.04866334518E-03 2.11948439867E-03 2.19274749062E-03 2.26853661313E-03
2.34693863590E-03 2.42804340405E-03 2.51194383926E-03 2.59873604429E-03
2.68851941099E-03 2.78139673188E-03 2.87747431550E-03 2.97686210556E-03
3.07967380407E-03 3.18602699857E-03 3.29604329353E-03 3.40984844615E-03
3.52757250662E-03 3.64934996303E-03 3.77531989100E-03 3.90562610831E-03
4.04041733455E-03 4.17984735599E-03 4.32407519589E-03 4.47326529034E-03
4.62758766980E-03 4.78721814658E-03 4.95233850837E-03 5.12313671802E-03
5.29980711983E-03 5.48255065231E-03 5.67157506800E-03 5.86709516009E-03
6.06933299641E-03 6.27851816081E-03 6.49488800215E-03 6.71868789122E-03
6.95017148571E-03 7.18960100341E-03 7.43724750405E-03 7.69339117982E-03
7.95832165489E-03 8.23233829417E-03 8.51575052149E-03 8.80887814753E-03
9.11205170764E-03 9.42561280985E-03 9.74991449336E-03 1.00853215976E-02
1.04322111424E-02 1.07909727190E-02 1.11620088927E-02 1.15457356172E-02
1.19425826605E-02 1.23529940435E-02 1.27774284900E-02 1.32163598904E-02
1.36702777771E-02 1.41396878136E-02 1.46251122965E-02 1.51270906708E-02
1.56461800590E-02 1.61829558031E-02 1.67380120216E-02 1.73119621792E-02
1.79054396715E-02 1.85190984226E-02 1.91536134981E-02 1.98096817311E-02
2.04880223627E-02 2.11893776963E-02 2.19145137657E-02 2.26642210169E-02
2.34393150034E-02 2.42406370939E-02 2.50690551936E-02 2.59254644770E-02
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-8.78603665938E+03 8.06562309543E+03 -3.39046329581E+03 5.56935890559E+02
3S 0 2.00 Wavefunction
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3P 1 6.00 Wavefunction
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7.58666574942E-11 1.20593933697E-10 1.76670169308E-10 2.44654303020E-10
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;
.
22 1/pseudo/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734
807ee286bfb58ec096ad1ba277bccd1177d75c62 ? input
;
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
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
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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
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
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 9.00000000000E-01
2 9.00000000000E-01
3 9.00000000000E-01
4 9.00000000000E-01
5 9.00000000000E-01
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
-5.72629684751E-04 -5.93225417623E-04 -6.14546087401E-04 -6.36616915623E-04
-6.59463995406E-04 -6.83114321394E-04 -7.07595820728E-04 -7.32937385073E-04
-7.59168903739E-04 -7.86321297924E-04 -8.14426556126E-04 -8.43517770760E-04
-8.73629176020E-04 -9.04796187025E-04 -9.37055440300E-04 -9.70444835625E-04
-1.00500357930E-03 -1.04077222891E-03 -1.07779273954E-03 -1.11610851162E-03
-1.15576444037E-03 -1.19680696688E-03 -1.23928413097E-03 -1.28324562582E-03
-1.32874285439E-03 -1.37582898783E-03 -1.42455902579E-03 -1.47498985876E-03
-1.52718033258E-03 -1.58119131501E-03 -1.63708576460E-03 -1.69492880187E-03
-1.75478778281E-03 -1.81673237496E-03 -1.88083463587E-03 -1.94716909431E-03
-2.01581283412E-03 -2.08684558090E-03 -2.16034979150E-03 -2.23641074654E-03
-2.31511664601E-03 -2.39655870800E-03 -2.48083127066E-03 -2.56803189763E-03
-2.65826148681E-03 -2.75162438281E-03 -2.84822849303E-03 -2.94818540758E-03
-3.05161052308E-03 -3.15862317055E-03 -3.26934674740E-03 -3.38390885378E-03
-3.50244143327E-03 -3.62508091822E-03 -3.75196837965E-03 -3.88324968212E-03
-4.01907564343E-03 -4.15960219952E-03 -4.30499057461E-03 -4.45540745676E-03
-4.61102517895E-03 -4.77202190597E-03 -4.93858182713E-03 -5.11089535502E-03
-5.28915933057E-03 -5.47357723438E-03 -5.66435940470E-03 -5.86172326212E-03
-6.06589354116E-03 -6.27710252896E-03 -6.49559031130E-03 -6.72160502597E-03
-6.95540312392E-03 -7.19724963811E-03 -7.44741846055E-03 -7.70619262737E-03
-7.97386461245E-03 -8.25073662957E-03 -8.53712094336E-03 -8.83334018924E-03
-9.13972770250E-03 -9.45662785677E-03 -9.78439641204E-03 -1.01234008723E-02
-1.04740208532E-02 -1.08366484597E-02 -1.12116886741E-02 -1.15995597542E-02
-1.20006936422E-02 -1.24155363843E-02 -1.28445485611E-02 -1.32882057293E-02
-1.37469988733E-02 -1.42214348696E-02 -1.47120369613E-02 -1.52193452443E-02
-1.57439171649E-02 -1.62863280286E-02 -1.68471715202E-02 -1.74270602360E-02
-1.80266262260E-02 -1.86465215485E-02 -1.92874188353E-02 -1.99500118674E-02
-2.06350161624E-02 -2.13431695713E-02 -2.20752328865E-02 -2.28319904586E-02
-2.36142508233E-02 -2.44228473372E-02 -2.52586388216E-02 -2.61225102143E-02
-2.70153732286E-02 -2.79381670188E-02 -2.88918588500E-02 -2.98774447739E-02
-3.08959503072E-02 -3.19484311115E-02 -3.30359736756E-02 -3.41596959959E-02
-3.53207482549E-02 -3.65203134961E-02 -3.77596082924E-02 -3.90398834072E-02
-4.03624244442E-02 -4.17285524857E-02 -4.31396247140E-02 -4.45970350155E-02
-4.61022145625E-02 -4.76566323698E-02 -4.92617958233E-02 -5.09192511746E-02
-5.26305839990E-02 -5.43974196115E-02 -5.62214234358E-02 -5.81043013209E-02
-6.00477997987E-02 -6.20537062788E-02 -6.41238491698E-02 -6.62600979241E-02
-6.84643629954E-02 -7.07385957016E-02 -7.30847879860E-02 -7.55049720635E-02
-7.80012199465E-02 -8.05756428356E-02 -8.32303903667E-02 -8.59676497007E-02
-8.87896444439E-02 -9.16986333847E-02 -9.46969090327E-02 -9.77867959445E-02
-1.00970648821E-01 -1.04250850356E-01 -1.07629808824E-01 -1.11109955381E-01
-1.14693741059E-01 -1.18383633448E-01 -1.22182113011E-01 -1.26091669049E-01
-1.30114795254E-01 -1.34253984855E-01 -1.38511725304E-01 -1.42890492500E-01
-1.47392744499E-01 -1.52020914692E-01 -1.56777404422E-01 -1.61664574997E-01
-1.66684739077E-01 -1.71840151390E-01 -1.77132998756E-01 -1.82565389365E-01
-1.88139341288E-01 -1.93856770174E-01 -1.99719476105E-01 -2.05729129557E-01
-2.11887256442E-01 -2.18195222188E-01 -2.24654214823E-01 -2.31265227020E-01
-2.38029037078E-01 -2.44946188795E-01 -2.52016970214E-01 -2.59241391199E-01
-2.66619159835E-01 -2.74149657606E-01 -2.81831913361E-01 -2.89664576034E-01
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0.00000000000E+00
2P 1 4.00 Wavefunction
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1.06494182491E-09 1.69277951639E-09 2.47992278278E-09 3.43421745756E-09
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0.00000000000E+00
;
.
23 1/pseudo/ta_pbesol_v1.uspp.F.UPF 5dd23d6859724cbb2c0d9b6294d5f84c
eac7b52a6f54bcbe975b64dd7ef0d1bdc8e1a485 ? input
;
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
5S 5 0 2.00 0.00000000000 1.40000000000 -5.36691758000
5P 5 1 6.00 0.00000000000 1.50000000000 -2.89713302000
5D 5 2 3.00 0.00000000000 1.70000000000 -0.26616252200
6S 6 0 2.00 0.00000000000 1.40000000000 -0.40203793300
6P 6 1 0.00 0.00000000000 1.50000000000 -0.10024415500
0 Version Number
Ta Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
13.00000000000 Z valence
-140.98416895300 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
3 Max angular momentum component
921 Number of points in mesh
5 7 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
5S 0 2.00
5P 1 6.00
5D 2 3.00
6S 0 2.00
6P 1 0.00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
7 3 Beta L
667
0.00000000000E+00 -1.38197189430E-12 1.37031361391E-13 -1.25211982771E-14
2.25509570814E-15 8.49454400898E-16 1.03947614892E-15 1.07441528150E-15
1.12676951098E-15 1.17962921972E-15 1.23474138268E-15 1.29201882065E-15
1.35155733698E-15 1.41343837390E-15 1.47774773041E-15 1.54457484952E-15
1.61401041936E-15 1.68615133287E-15 1.76109473408E-15 1.83894396418E-15
1.91980372837E-15 2.00378471975E-15 2.09099942152E-15 2.18156588926E-15
2.27560518020E-15 2.37324326919E-15 2.47461199778E-15 2.57984331175E-15
2.68908229594E-15 2.80246673050E-15 2.92015247770E-15 3.04229176091E-15
3.16904646698E-15 3.30058196402E-15 3.43707304041E-15 3.57869443370E-15
3.72563414924E-15 3.87808435906E-15 4.03623631505E-15 4.20030292914E-15
4.37049493814E-15 4.54703474098E-15 4.73013859597E-15 4.92004651480E-15
5.11703707809E-15 5.32128838665E-15 5.53314419735E-15 5.75281877102E-15
5.98061940294E-15 6.21684448712E-15 6.46174441550E-15 6.71571077909E-15
6.97899704420E-15 7.25199052631E-15 7.53498030279E-15 7.82837014764E-15
8.13255373297E-15 8.44781469626E-15 8.77471216671E-15 9.11346726074E-15
9.46467430465E-15 9.82868603607E-15 1.02060183964E-14 1.05970302979E-14
1.10024453891E-14 1.14224666481E-14 1.18578788201E-14 1.23091388975E-14
1.27767932330E-14 1.32614574216E-14 1.37636871893E-14 1.42842295777E-14
1.48236671312E-14 1.53826341194E-14 1.59619382309E-14 1.65622209547E-14
1.71842080313E-14 1.78289609196E-14 1.84968418061E-14 1.91890044025E-14
1.99063649560E-14 2.06494608085E-14 2.14197582022E-14 2.22178754620E-14
2.30446449050E-14 2.39018658096E-14 2.47894655701E-14 2.57099320278E-14
2.66632626429E-14 2.76512813111E-14 2.86752323582E-14 2.97358735647E-14
3.08356377222E-14 3.19748252446E-14 3.31553510728E-14 3.43787671988E-14
3.56468960937E-14 3.69607775540E-14 3.83223760245E-14 3.97336562146E-14
4.11961783704E-14 4.27121290234E-14 4.42830713572E-14 4.59114203453E-14
4.75991181100E-14 4.93484336341E-14 5.11616601292E-14 5.30417932718E-14
5.49895960088E-14 5.70095938337E-14 5.91036854950E-14 6.12746530673E-14
6.35250730150E-14 6.58590318188E-14 6.82784826417E-14 7.07869017230E-14
7.33896673849E-14 7.60868955831E-14 7.88853689879E-14 8.17868681334E-14
8.47975139654E-14 8.79189096533E-14 9.11580188605E-14 9.45169624903E-14
9.80041869013E-14 1.01619716912E-13 1.05372840568E-13 1.09266710804E-13
1.13307941560E-13 1.17502328235E-13 1.21856395098E-13 1.26375276500E-13
1.31065884467E-13 1.35940096507E-13 1.40995448825E-13 1.46249890827E-13
1.51703826356E-13 1.57371002854E-13 1.63256712890E-13 1.69371450346E-13
1.75726829408E-13 1.82328315202E-13 1.89189790424E-13 1.96326641441E-13
2.03738985208E-13 2.11450502314E-13 2.19467319851E-13 2.27805422026E-13
2.36479376522E-13 2.45501800108E-13 2.54890320081E-13 2.64662733465E-13
2.74826334796E-13 2.85421229459E-13 2.96440389014E-13 3.07918911291E-13
3.19874327271E-13 3.32332506550E-13 3.45310256306E-13 3.58833555460E-13
3.72935864635E-13 3.87635916381E-13 4.02955556204E-13 4.18958250703E-13
4.35626418550E-13 4.53042617966E-13 4.71195766606E-13 4.90174306294E-13
5.09966582567E-13 5.30653371373E-13 5.52264948853E-13 5.74836590554E-13
5.98437066230E-13 6.23114912976E-13 6.48915958003E-13 6.75903896855E-13
7.04137804083E-13 7.33694819439E-13 7.64627725325E-13 7.97026529699E-13
8.30953919879E-13 8.66502891775E-13 9.03752633269E-13 9.42819566752E-13
9.83768351908E-13 1.02671582538E-12 1.07178576688E-12 1.11908961741E-12
1.16873866915E-12 1.22087700405E-12 1.27565592855E-12 1.33318650559E-12
1.39370154023E-12 1.45728194081E-12 1.52416244332E-12 1.59452166756E-12
1.66855986346E-12 1.74648993618E-12 1.82855146031E-12 1.91498076106E-12
2.00602881030E-12 2.10199685737E-12 2.20317422167E-12 2.30983731572E-12
2.42236711104E-12 2.54109438671E-12 2.66640453890E-12 2.79870519361E-12
2.93840229777E-12 3.08599000711E-12 3.24192823838E-12 3.40671964408E-12
3.58102277791E-12 3.76526941032E-12 3.96020807197E-12 4.16647217685E-12
4.38476401342E-12 4.61587610451E-12 4.86062534659E-12 5.11980835311E-12
5.39450318190E-12 5.68548382396E-12 5.99410582802E-12 6.32117242952E-12
6.66810521573E-12 7.03609883054E-12 7.42657047939E-12 7.84094128757E-12
8.28083004177E-12 8.74785283073E-12 9.24384726766E-12 9.77056357454E-12
1.03303962623E-11 1.09250888632E-11 1.15572150027E-11 1.22292104158E-11
1.29436632134E-11 1.37035570163E-11 1.45117190329E-11 1.53715047657E-11
1.62863632504E-11 1.72599185092E-11 1.82962489654E-11 1.93993938343E-11
2.05739426298E-11 2.18249202496E-11 2.31567897035E-11 2.45762233609E-11
2.60880039796E-11 2.76988976170E-11 2.94155818249E-11 3.12452287461E-11
3.31957519225E-11 3.52747980049E-11 3.74918820335E-11 3.98558153875E-11
4.23770367687E-11 4.50659565692E-11 4.79345100729E-11 5.09944605305E-11
5.42595173123E-11 5.77431794585E-11 6.14608463933E-11 6.54287459553E-11
6.96635795164E-11 7.41837437796E-11 7.90101789135E-11 8.41620770690E-11
8.96632625108E-11 9.55370047516E-11 1.01809846224E-10 1.08508892684E-10
1.15663600670E-10 1.23305725256E-10 1.31468963041E-10 1.40189215829E-10
1.49505347981E-10 1.59458630442E-10 1.70093269411E-10 1.81456215660E-10
1.93598833342E-10 2.06574383691E-10 2.20441533992E-10 2.35261466401E-10
2.51101693170E-10 2.68030875263E-10 2.86128696877E-10 3.05472564243E-10
3.26151089717E-10 3.48256922402E-10 3.71890427603E-10 3.97156816436E-10
4.24170040864E-10 4.53053308426E-10 4.83935727363E-10 5.16957006818E-10
5.52267028200E-10 5.90025175576E-10 6.30402120441E-10 6.73581736657E-10
7.19758736592E-10 7.69143178394E-10 8.21959177420E-10 8.78446122211E-10
9.38862032825E-10 1.00347797697E-09 1.07259530290E-09 1.14651967824E-09
1.22559250005E-09 1.31017459398E-09 1.40064836485E-09 1.49742893815E-09
1.60095632374E-09 1.71170291747E-09 1.83017416792E-09 1.95691259148E-09
2.09249394119E-09 2.23754019169E-09 2.39271340185E-09 2.55872230114E-09
2.73632726115E-09 2.92634005207E-09 3.12962936772E-09 3.34712783152E-09
3.57982457622E-09 3.82879817298E-09 4.09517467784E-09 4.38018108241E-09
4.68512492171E-09 5.01139682177E-09 5.36050122188E-09 5.73403036032E-09
6.13370448744E-09 6.56134836951E-09 7.01893017252E-09 7.50854733748E-09
8.03244519650E-09 8.59302596659E-09 9.19286834155E-09 9.83472130214E-09
1.05215300712E-08 1.12564541597E-08 1.20428607119E-08 1.28843677979E-08
1.37848286369E-08 1.47484069640E-08 1.57794917234E-08 1.68828457869E-08
1.80635318420E-08 1.93269699849E-08 2.06789757728E-08 2.21257544422E-08
2.36739583024E-08 2.53307044352E-08 2.71036075339E-08 2.90008148338E-08
3.10310549798E-08 3.32036505881E-08 3.55286072679E-08 3.80165949780E-08
4.06790720659E-08 4.35282680599E-08 4.65772957239E-08 4.98401677840E-08
5.33318871985E-08 5.70685454319E-08 6.10672759884E-08 6.53465065817E-08
6.99259092753E-08 7.48265496808E-08 8.00709684980E-08 8.56832867785E-08
9.16893297050E-08 9.81167156074E-08 1.04995017669E-07 1.12355879124E-07
1.20233152967E-07 1.28663087640E-07 1.37684469739E-07 1.47338777081E-07
1.57670461206E-07 1.68727023137E-07 1.80559352856E-07 1.93221849913E-07
2.06772846512E-07 2.21274608758E-07 2.36793877741E-07 2.53402080456E-07
2.71175613667E-07 2.90196218935E-07 3.10551461896E-07 3.32334953468E-07
3.55646914980E-07 3.80594635124E-07 4.07292831215E-07 4.35864411773E-07
4.66440740287E-07 4.99162575525E-07 5.34180378436E-07 5.71655321849E-07
6.11759761060E-07 6.54678235267E-07 7.00608161504E-07 7.49760810909E-07
8.02362475755E-07 8.58654878230E-07 9.18897155124E-07 9.83366429975E-07
1.05235918004E-06 1.12619287457E-06 1.20520708806E-06 1.28976534562E-06
1.38025652820E-06 1.47709693280E-06 1.58073200019E-06 1.69163839439E-06
1.81032623106E-06 1.93734146666E-06 2.07326821137E-06 2.21873169623E-06
2.37440092710E-06 2.54099182605E-06 2.71927053985E-06 2.91005686791E-06
3.11422855464E-06 3.33272399223E-06 3.56654827200E-06 3.81677656966E-06
4.08455944270E-06 4.37112828324E-06 4.67780064803E-06 5.00598670591E-06
5.35719521955E-06 5.73304112300E-06 6.13525211560E-06 6.56567750775E-06
7.02629584601E-06 7.51922476834E-06 8.04673001089E-06 8.61123647284E-06
9.21533883993E-06 9.86181374441E-06 1.05536325171E-05 1.12939744679E-05
1.20862426129E-05 1.29340770049E-05 1.38413744010E-05 1.48123034917E-05
1.58513258381E-05 1.69632152550E-05 1.81530802408E-05 1.94263872147E-05
2.07889858604E-05 2.22471350536E-05 2.38075331403E-05 2.54773468802E-05
2.72642455514E-05 2.91764356522E-05 3.12226984028E-05 3.34124300543E-05
3.57556849866E-05 3.82632218597E-05 4.09465524000E-05 4.38179954361E-05
4.68907304039E-05 5.01788615593E-05 5.36974791963E-05 5.74627309859E-05
6.14918937586E-05 6.58034547519E-05 7.04171941134E-05 7.53542766708E-05
8.06373475338E-05 8.62906394606E-05 9.23400719646E-05 9.88133916324E-05
1.05740268381E-04 1.13152466031E-04 1.21083950178E-04 1.29571080576E-04
1.38652739794E-04 1.48370547252E-04 1.58769012638E-04 1.69895774711E-04
1.81801781539E-04 1.94541560878E-04 2.08173427803E-04 2.22759792427E-04
2.38367399812E-04 2.55067678808E-04 2.72937018406E-04 2.92057166871E-04
3.12515546370E-04 3.34405706385E-04 3.57827703219E-04 3.82888567988E-04
4.09702815040E-04 4.38392908934E-04 4.69089881027E-04 5.01933857414E-04
5.37074756542E-04 5.74672900349E-04 6.14899806892E-04 6.57938889214E-04
7.03986360411E-04 7.53252034933E-04 8.05960356536E-04 8.62351319931E-04
9.22681637546E-04 9.87225797671E-04 1.05627739240E-03 1.13015032889E-03
1.20918033245E-03 1.29372636917E-03 1.38417227062E-03 1.48092848686E-03
1.58443381604E-03 1.69515747483E-03 1.81360105131E-03 1.94030085678E-03
2.07583016372E-03 2.22080187167E-03 2.37587107387E-03 2.54173807042E-03
2.71915130782E-03 2.90891080159E-03 3.11187147786E-03 3.32894706618E-03
3.56111390710E-03 3.80941536449E-03 4.07496615628E-03 4.35895735700E-03
4.66266137117E-03 4.98743745284E-03 5.33473758292E-03 5.70611250579E-03
6.10321851170E-03 6.52782424012E-03 6.98181834527E-03 7.46721720895E-03
7.98617358840E-03 8.54098533336E-03 9.13410515717E-03 9.76815044431E-03
1.04459142696E-02 1.11703764546E-02 1.19447159322E-02 1.27723231844E-02
1.36568141060E-02 1.46020439688E-02 1.56121229021E-02 1.66914315501E-02
1.78446382745E-02 1.90767167617E-02 2.03929648636E-02 2.17990245566E-02
2.33009024398E-02 2.49049920312E-02 2.66180963058E-02 2.84474522233E-02
3.04007554886E-02 3.24861873424E-02 3.47124415674E-02 3.70887536008E-02
3.96249297064E-02 4.23313783448E-02 4.52191413995E-02 4.82999275987E-02
5.15861455495E-02 5.50909388388E-02 5.88282204543E-02 6.28127089458E-02
6.70599637767E-02 7.15864211837E-02 7.64094300570E-02 8.15472860371E-02
8.70192661507E-02 9.28456600564E-02 9.90478010048E-02 1.05648092081E-01
1.12670030800E-01 1.20138227171E-01 1.28078418398E-01 1.36517474662E-01
1.45483399157E-01 1.55005316288E-01 1.65113450896E-01 1.75839091939E-01
1.87214543106E-01 1.99273053159E-01 2.12048727893E-01 2.25576416336E-01
2.39891570909E-01 2.55030076544E-01 2.71028043141E-01 2.87921560183E-01
3.05746403569E-01 3.24537694370E-01 3.44329497741E-01 3.65154361190E-01
3.87042778895E-01 4.10022580850E-01 4.34118232047E-01 4.59350039907E-01
4.85733254235E-01 5.13277057625E-01 5.41983429845E-01 5.71845884717E-01
6.02848063241E-01 6.34962182792E-01 6.68147328189E-01 7.02347587183E-01
7.37490021481E-01 7.73482478887E-01 8.10211251002E-01 8.47538584503E-01
8.85300071020E-01 9.23301934752E-01 9.61318266178E-01 9.99088245235E-01
1.03631343415E+00 1.07265522127E+00 1.10773254217E+00 1.14112001475E+00
1.17234668116E+00 1.20089557139E+00 1.22620437444E+00 1.24766754018E+00
1.26464022451E+00 1.27644454711E+00 1.28237874158E+00 1.28172986015E+00
1.27379082440E+00 1.25788273217E+00 1.23338346912E+00 1.19976383391E+00
1.15663253024E+00 1.10379156412E+00 1.04130373082E+00 9.69574057479E-01
8.89447187751E-01 8.02322827065E-01 7.10291403737E-01 6.16292103358E-01
5.24295280969E-01 4.39510990141E-01 3.68624846560E-01 3.20061683930E-01
3.04276280233E-01 3.50257630653E-01 3.48768730494E-01 3.14333131505E-01
2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02
4.08233701895E-03 6.27493305477E-04 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
10 Number of nonzero Dij
1 1 -3.34468121380E+00
1 2 9.42896973263E-01
2 2 -2.87247944851E+00
3 3 -4.24506034888E+00
3 4 -1.66794106657E+00
4 4 -2.10321975352E+00
5 5 -2.61769589784E+00
5 6 6.13581061788E-01
6 6 -2.58517699432E-01
7 7 1.11202586648E+00
6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.30000000000E+00
2 1.30000000000E+00
3 1.30000000000E+00
4 1.30000000000E+00
5 1.30000000000E+00
6 1.30000000000E+00
7 1.30000000000E+00
1 1 0 i j (l(j))
-3.05162003370E-01 Q_int
0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11
-2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11
-1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10
-2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10
-4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10
-8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09
-1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09
-1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09
-2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09
-3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 -4.35035365331E-09
-4.66328039372E-09 -4.99270357341E-09 -5.33928953141E-09 -5.70372924923E-09
-6.08673922901E-09 -6.48906240247E-09 -6.91146907165E-09 -7.35475788264E-09
-7.81975683332E-09 -8.30732431648E-09 -8.81835019933E-09 -9.35375694081E-09
-9.91450074801E-09 -1.05015727730E-08 -1.11160003513E-08 -1.17588482841E-08
-1.24312201649E-08 -1.31342597523E-08 -1.38691523914E-08 -1.46371264842E-08
-1.54394550116E-08 -1.62774571085E-08 -1.71524996939E-08 -1.80659991575E-08
-1.90194231059E-08 -2.00142921689E-08 -2.10521818690E-08 -2.21347245566E-08
-2.32636114116E-08 -2.44405945159E-08 -2.56674889972E-08 -2.69461752481E-08
-2.82786012218E-08 -2.96667848086E-08 -3.11128162945E-08 -3.26188609053E-08
-3.41871614402E-08 -3.58200409954E-08 -3.75199057842E-08 -3.92892480541E-08
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5P 1 6.00 Wavefunction
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5D 2 3.00 Wavefunction
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6P 1 0.00 Wavefunction
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4.73338287999E+00 4.99532106226E+00 5.26128597680E+00 5.53044919066E+00
5.80189052057E+00 6.07459714667E+00 6.34746386227E+00 6.61929464473E+00
6.88880573990E+00 7.15463045562E+00 7.41532585807E+00 7.66938155662E+00
7.91523074638E+00 8.15126365173E+00 8.37584347605E+00 8.58732491122E+00
8.78407519264E+00 8.96449759971E+00 9.12705719605E+00 9.27030847675E+00
9.39292444146E+00 9.49372644245E+00 9.57171396916E+00 9.62609333030E+00
9.65630399132E+00 9.66204113378E+00 9.64327284639E+00 9.60025026867E+00
9.53350903324E+00 9.44386055669E+00 9.33237220035E+00 9.20033618154E+00
9.04922852338E+00 8.88066150266E+00 8.69633627351E+00 8.49801554786E+00
8.28746137457E+00 8.06647320853E+00 7.83682552448E+00 7.60025710893E+00
7.35845602431E+00 7.11304593531E+00 6.86557404718E+00 6.61750065035E+00
6.37019031251E+00 6.12490484342E+00 5.88279787092E+00 5.64491103698E+00
5.41217159734E+00 5.18539162763E+00 4.96526842478E+00 4.75238636086E+00
4.54721971922E+00 4.35013688095E+00 4.16140512507E+00 3.98119641558E+00
3.80959357388E+00 3.64659721320E+00 3.49213279281E+00 3.34605818472E+00
3.20817112536E+00 3.07821695666E+00 2.95589606465E+00 2.84087099146E+00
2.73277352495E+00 2.63121155896E+00 2.53577560624E+00 2.44604494863E+00
2.36159335460E+00 2.28199436663E+00 2.20682610716E+00 2.13567561262E+00
2.06814266084E+00 2.00384310873E+00 1.94241172252E+00 1.88350452572E+00
1.82680066450E+00 1.77200382374E+00 1.71884320820E+00 1.66707412792E+00
1.61647821263E+00 1.56686329600E+00 1.51806300014E+00 1.46993605953E+00
1.42236541648E+00 1.37525712335E+00 1.32853908292E+00 1.28215965745E+00
1.23608617532E+00 1.19030336113E+00 1.14481171485E+00 1.09962586113E+00
1.05477289076E+00 1.01029071062E+00 9.66226419895E-01 9.22634724603E-01
8.79576403292E-01 8.37116832091E-01 7.95324576857E-01 7.54270057249E-01
7.14024285935E-01 6.74657685428E-01 6.36238982727E-01 5.98834183774E-01
5.62505627306E-01 5.27311122216E-01 4.93303169873E-01 4.60528279503E-01
4.29026381324E-01 3.98830349097E-01 3.69965638297E-01 3.42450051587E-01
3.16293634850E-01 2.91498710134E-01 2.68060041067E-01 2.45965127755E-01
2.25194617076E-01 2.05722815958E-01 1.87518286013E-01 1.70544501249E-01
1.54760544519E-01 1.40121823664E-01 1.26580785250E-01 1.14087610300E-01
1.02590875480E-01 9.20381697779E-02 8.23766568027E-02 7.35535786524E-02
6.55166975863E-02 5.82146763091E-02 5.15973977445E-02 4.56162283727E-02
4.02242288791E-02 3.53763178133E-02 3.10293932386E-02 2.71424182945E-02
2.36764756064E-02 2.05947957101E-02 1.78627635774E-02 1.54479071689E-02
1.33198709534E-02 1.14503770527E-02 9.81317591441E-03 8.38398819570E-03
7.14043906377E-03 6.06198602845E-03 5.12984118588E-03 4.32688877084E-03
3.63759883358E-03 3.04793792085E-03 2.54527762383E-03 2.11830190557E-03
1.75691410218E-03 1.45214449484E-03 1.19605929914E-03 9.81671868441E-04
8.02856822297E-04 6.54267722212E-04 5.31258809085E-04 4.29811209945E-04
3.46463909178E-04 2.78249674192E-04 2.22636024192E-04 1.77471240818E-04
1.40935339073E-04 1.11495849767E-04 8.78682092039E-05 6.89805090041E-05
5.39423274713E-05 4.20173432237E-05 3.25994205317E-05 2.51918528251E-05
1.93894547074E-05 1.48632023353E-05 1.13471358764E-05 8.62725485502E-06
6.53215648116E-06 4.92518765751E-06 3.69790250707E-06 2.76463835179E-06
2.05804359586E-06 1.52541055855E-06 1.12568468486E-06 8.27038559618E-07
6.04914657766E-07 4.40454698258E-07 3.19245797663E-07 2.30326146705E-07
1.65398532442E-07 1.18213064156E-07 8.40849928044E-08 5.95200276017E-08
4.19247378229E-08 2.93839146150E-08 2.04903274382E-08 1.42152440447E-08
9.81048406935E-09 6.73472720263E-09 4.59837086463E-09 3.12249334313E-09
2.10848181851E-09 1.41567779096E-09 9.45015072581E-10 6.27111101329E-10
4.13648559858E-10 2.71173870915E-10 1.76660600303E-10 1.14354063909E-10
7.35404624793E-11 4.69791481803E-11 2.98076365909E-11 1.87815593881E-11
1.17504384697E-11 7.29843999267E-12 4.49980242916E-12 2.75344815244E-12
1.67190584295E-12 1.00722946831E-12 6.01943674155E-13 3.56797802826E-13
2.09727030256E-13 1.22230222991E-13 7.06187194375E-14 4.04391707641E-14
2.29482206077E-14 1.29027546172E-14 7.18660621413E-15 3.96454754161E-15
2.16576409483E-15 1.17137148890E-15 6.27134992024E-16 3.32296236177E-16
1.74220981367E-16 9.03638384789E-17 4.63563560225E-17 2.35143747868E-17
1.17906660197E-17 5.84239225993E-18 2.86096038532E-18 1.38561552688E-18
6.62876626137E-19 3.13100463424E-19 1.45930338434E-19 6.70457324304E-20
3.03012142087E-20 1.34105106160E-20 5.75131739683E-21 2.32920247232E-21
8.30646409022E-22 2.06274532850E-22 5.71956899453E-24 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
;
.
24 1/aiida.out 83c49914a2842296da0104f7e374df64
c23bc5c583ae3bad8916feef2b399fe20192a59a ? 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 2617 1049 317 101313 25677 4169
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.77 Mb ( 101313)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.094147
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.607E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 13.2 secs
per-process dynamical memory: 74.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 9.733E-02 0.000E+00
total cpu time spent up to now is 19.2 secs
total energy = -641.56247496 Ry
Harris-Foulkes estimate = -642.57617090 Ry
estimated scf accuracy < 1.29844581 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-03, avg # of iterations = 4.0
negative rho (up, down): 9.783E-02 0.000E+00
total cpu time spent up to now is 25.6 secs
total energy = -638.92366412 Ry
Harris-Foulkes estimate = -643.18704923 Ry
estimated scf accuracy < 18.90328496 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-03, avg # of iterations = 3.3
negative rho (up, down): 9.820E-02 0.000E+00
total cpu time spent up to now is 31.9 secs
total energy = -642.08499000 Ry
Harris-Foulkes estimate = -642.66340785 Ry
estimated scf accuracy < 2.00253290 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-03, avg # of iterations = 2.3
negative rho (up, down): 9.911E-02 0.000E+00
total cpu time spent up to now is 37.9 secs
total energy = -642.18769265 Ry
Harris-Foulkes estimate = -642.28850348 Ry
estimated scf accuracy < 0.39429926 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.89E-04, avg # of iterations = 1.5
negative rho (up, down): 9.919E-02 0.000E+00
total cpu time spent up to now is 43.9 secs
total energy = -642.19605367 Ry
Harris-Foulkes estimate = -642.20474086 Ry
estimated scf accuracy < 0.13671241 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-04, avg # of iterations = 1.9
negative rho (up, down): 9.921E-02 0.000E+00
total cpu time spent up to now is 49.8 secs
total energy = -642.18978476 Ry
Harris-Foulkes estimate = -642.19967484 Ry
estimated scf accuracy < 0.09718484 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.94E-04, avg # of iterations = 1.3
negative rho (up, down): 9.943E-02 0.000E+00
total cpu time spent up to now is 55.8 secs
total energy = -642.16769606 Ry
Harris-Foulkes estimate = -642.19081664 Ry
estimated scf accuracy < 0.06442264 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 61.8 secs
total energy = -642.17369745 Ry
Harris-Foulkes estimate = -642.17434508 Ry
estimated scf accuracy < 0.00510113 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-05, avg # of iterations = 3.0
negative rho (up, down): 9.956E-02 0.000E+00
total cpu time spent up to now is 67.9 secs
total energy = -642.17284697 Ry
Harris-Foulkes estimate = -642.17395572 Ry
estimated scf accuracy < 0.00271583 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.43E-06, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 74.0 secs
total energy = -642.17328526 Ry
Harris-Foulkes estimate = -642.17328009 Ry
estimated scf accuracy < 0.00005105 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 80.1 secs
total energy = -642.17327767 Ry
Harris-Foulkes estimate = -642.17329737 Ry
estimated scf accuracy < 0.00010711 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.4
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 86.1 secs
total energy = -642.17326564 Ry
Harris-Foulkes estimate = -642.17327989 Ry
estimated scf accuracy < 0.00004139 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.28E-08, avg # of iterations = 2.5
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 92.1 secs
total energy = -642.17327025 Ry
Harris-Foulkes estimate = -642.17327045 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 98.2 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.11E-11, avg # of iterations = 3.4
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 104.4 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-11, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 110.4 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 6.4E-10 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-12, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 116.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8301 -24.8297 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9995
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8801 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2031
10.2031 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0278 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 2.0E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22684735 Ry
hartree contribution = 217.21054295 Ry
xc contribution = -102.07632723 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041901 Ry
convergence has been achieved in 17 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.41
-0.00000280 0.00000000 0.00000000 -0.41 0.00 0.00
0.00000000 -0.00000280 0.00000000 0.00 -0.41 0.00
0.00000000 0.00000000 -0.00000280 0.00 0.00 -0.41
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 0.00
0.00 -4279.16 0.00
0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.50 0.00 0.00
0.00 2297.50 0.00
0.00 0.00 2297.50
hartree stress (kbar) 26076.51 -0.00 -0.00
-0.00 26076.51 -0.00
-0.00 -0.00 26076.51
exc-cor stress (kbar) 1213.26 0.00 -0.00
0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 0.00
-0.00 0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 = -642.1732703859 Ry
Begin final coordinates
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
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 2617 1049 317 101313 25677 4169
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.01 Mb ( 700)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.094147
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.607E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
Writing output data file aiida.save
total cpu time spent up to now is 162.9 secs
per-process dynamical memory: 84.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 10.0
negative rho (up, down): 9.710E-02 0.000E+00
total cpu time spent up to now is 170.3 secs
total energy = -641.59565067 Ry
Harris-Foulkes estimate = -642.58318654 Ry
estimated scf accuracy < 1.26391948 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.8
negative rho (up, down): 9.765E-02 0.000E+00
total cpu time spent up to now is 176.7 secs
total energy = -639.12871926 Ry
Harris-Foulkes estimate = -643.12469829 Ry
estimated scf accuracy < 17.17040158 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.4
negative rho (up, down): 9.807E-02 0.000E+00
total cpu time spent up to now is 182.9 secs
total energy = -642.09890524 Ry
Harris-Foulkes estimate = -642.63986745 Ry
estimated scf accuracy < 1.87922477 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 2.3
negative rho (up, down): 9.914E-02 0.000E+00
total cpu time spent up to now is 189.0 secs
total energy = -642.18634617 Ry
Harris-Foulkes estimate = -642.28585179 Ry
estimated scf accuracy < 0.38407604 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.6
negative rho (up, down): 9.922E-02 0.000E+00
total cpu time spent up to now is 194.9 secs
total energy = -642.19349572 Ry
Harris-Foulkes estimate = -642.20296517 Ry
estimated scf accuracy < 0.13122625 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-04, avg # of iterations = 2.0
negative rho (up, down): 9.924E-02 0.000E+00
total cpu time spent up to now is 200.9 secs
total energy = -642.18765146 Ry
Harris-Foulkes estimate = -642.19725475 Ry
estimated scf accuracy < 0.08825226 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.6
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 206.9 secs
total energy = -642.16827193 Ry
Harris-Foulkes estimate = -642.18861886 Ry
estimated scf accuracy < 0.05771083 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-04, avg # of iterations = 3.0
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 212.9 secs
total energy = -642.17305444 Ry
Harris-Foulkes estimate = -642.17416049 Ry
estimated scf accuracy < 0.00440578 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.81E-06, avg # of iterations = 3.2
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 219.0 secs
total energy = -642.17302061 Ry
Harris-Foulkes estimate = -642.17344681 Ry
estimated scf accuracy < 0.00104782 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 225.1 secs
total energy = -642.17326824 Ry
Harris-Foulkes estimate = -642.17327197 Ry
estimated scf accuracy < 0.00002680 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.36E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 231.3 secs
total energy = -642.17326256 Ry
Harris-Foulkes estimate = -642.17328902 Ry
estimated scf accuracy < 0.00008096 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.36E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 237.3 secs
total energy = -642.17327042 Ry
Harris-Foulkes estimate = -642.17327088 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.85E-09, avg # of iterations = 1.4
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 243.3 secs
total energy = -642.17327028 Ry
Harris-Foulkes estimate = -642.17327052 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-09, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 249.3 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 9.4E-09 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-11, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 255.5 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 3.1E-09 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.24E-12, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 261.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4485
7.4485 7.7071 8.1743 8.1743 9.7466 9.7850 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0077 -57.0077 -24.8854 -24.8000 -24.8000
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1259 10.1876
10.1876 11.5602 12.5582 13.6961 13.6961 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.9121 -24.7989 -24.7989
-8.4031 -7.8409 -6.8317 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8752 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8301 -24.8296 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9995
10.0844 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.8841 -24.8274 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0078 -57.0077 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0955 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9081 -24.8801 -24.7953
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1258 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2021 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8284 -24.8284
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8995 10.1453
10.1453 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9094 -24.8252 -24.8248
-8.0446 -7.5988 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1144 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.8804 -24.8799 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1765
10.1765 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0078 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9281 9.9281 9.9310 10.2031
10.2031 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0078 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0278 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0078 -24.9028 -24.9028 -24.8750
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9928 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8522 9.8522 9.8522 10.0044
10.0044 11.8616 15.8805 15.8805 15.8805 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7484 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 4.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22692560 Ry
hartree contribution = 217.21062761 Ry
xc contribution = -102.07633364 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041900 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.33
-0.00000225 0.00000000 0.00000000 -0.33 0.00 0.00
0.00000000 -0.00000225 0.00000000 0.00 -0.33 0.00
0.00000000 0.00000000 -0.00000225 0.00 0.00 -0.33
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.17 -0.00 0.00
-0.00 -4279.17 -0.00
0.00 -0.00 -4279.17
nonloc. stress (kbar) 2297.58 0.00 0.00
0.00 2297.58 0.00
0.00 0.00 2297.58
hartree stress (kbar) 26076.52 0.00 -0.00
0.00 26076.52 0.00
-0.00 0.00 26076.52
exc-cor stress (kbar) 1213.26 -0.00 -0.00
-0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 -0.00
-0.00 -0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 : 17.77s CPU 17.98s WALL ( 2 calls)
electrons : 198.97s CPU 202.05s WALL ( 2 calls)
forces : 17.40s CPU 17.51s WALL ( 2 calls)
stress : 46.99s CPU 47.56s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.74s CPU 0.76s WALL ( 2 calls)
potinit : 2.38s CPU 2.42s WALL ( 2 calls)
Called by electrons:
c_bands : 28.70s CPU 29.04s WALL ( 33 calls)
sum_band : 73.82s CPU 75.01s WALL ( 33 calls)
v_of_rho : 6.27s CPU 6.51s WALL ( 35 calls)
v_h : 0.45s CPU 0.45s WALL ( 35 calls)
v_xc : 6.41s CPU 6.67s WALL ( 39 calls)
newd : 93.78s CPU 95.05s WALL ( 35 calls)
mix_rho : 1.11s CPU 1.11s WALL ( 33 calls)
Called by c_bands:
init_us_2 : 0.62s CPU 0.66s WALL ( 216 calls)
cegterg : 25.59s CPU 25.84s WALL ( 99 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 99 calls)
addusdens : 65.46s CPU 66.57s WALL ( 33 calls)
Called by *egterg:
h_psi : 21.05s CPU 21.13s WALL ( 390 calls)
s_psi : 1.13s CPU 1.12s WALL ( 390 calls)
g_psi : 0.14s CPU 0.15s WALL ( 285 calls)
cdiaghg : 0.62s CPU 0.62s WALL ( 384 calls)
cegterg:over : 1.03s CPU 1.05s WALL ( 285 calls)
cegterg:upda : 0.82s CPU 0.84s WALL ( 285 calls)
cegterg:last : 0.42s CPU 0.40s WALL ( 102 calls)
Called by h_psi:
h_psi:vloc : 18.75s CPU 18.84s WALL ( 390 calls)
h_psi:vnl : 2.15s CPU 2.18s WALL ( 390 calls)
add_vuspsi : 1.13s CPU 1.14s WALL ( 390 calls)
General routines
calbec : 1.45s CPU 1.47s WALL ( 501 calls)
fft : 4.15s CPU 4.25s WALL ( 602 calls)
ffts : 0.08s CPU 0.09s WALL ( 68 calls)
fftw : 19.55s CPU 19.61s WALL ( 17970 calls)
interpolate : 0.62s CPU 0.64s WALL ( 68 calls)
Parallel routines
fft_scatter : 2.77s CPU 2.68s WALL ( 18640 calls)
PWSCF : 4m41.54s CPU 4m47.33s WALL
This run was terminated on: 19: 6:16 27Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 2915873 resources: utime ~2268s, stime ~23s, Rss ~246556, inblocks ~215922, outblocks ~156207
;
.
25 1/data-file.xml 8739a9c0a0f8a32d673982f7c7210734
87b2ef27a8703a5a87e9a0eb318a146fc5fb0902 ? output
;
T
T
F
F
None
free
7.419579308529948E+000
7.419579308529948E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
7.419579308529948E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 7.419579308529948E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 7.419579308529948E+000
1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000
|
5
3
Cu
6.354600000000000E+001
cu_pbesol_v1.2.uspp.F.UPF
O
1.599940000000000E+001
o_pbesol_v1.2.uspp.F.UPF
Ta
1.809478800000000E+002
ta_pbesol_v1.uspp.F.UPF
./pseudo/
48
48
T
F
T
F
5
1 0 0
0 1 0
0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
-1 0 0
0 -1 0
0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
-1 0 0
0 1 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
1 0 0
0 -1 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
0 1 0
1 0 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 -1 0
-1 0 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 1 0
-1 0 0
0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 -1 0
1 0 0
0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 0 1
0 -1 0
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
0 0 -1
0 -1 0
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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
0 0 1
0 1 0
-1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
0 0 -1
0 1 0
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
-1 0 0
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0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 3 5
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0 0 -1
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1 2 4 3 5
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1 2 4 3 5
1 0 0
0 0 -1
0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 3 5
0 1 0
0 0 1
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 5 3
0 -1 0
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1 2 4 5 3
0 1 0
0 0 -1
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1 2 4 5 3
0 -1 0
0 0 -1
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 5 3
0 0 1
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0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
0 0 1
-1 0 0
0 -1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
0 0 -1
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0 1 0
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1 2 5 3 4
0 0 -1
1 0 0
0 -1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
-1 0 0
0 -1 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
1 0 0
0 1 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
1 0 0
0 -1 0
0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
-1 0 0
0 1 0
0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 4 5
0 -1 0
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0 0 1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 1 0
1 0 0
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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 -1 0
1 0 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 1 0
-1 0 0
0 0 -1
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 3 5 4
0 0 -1
0 1 0
-1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
0 0 1
0 1 0
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
0 0 -1
0 -1 0
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
0 0 1
0 -1 0
-1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 4 3
1 0 0
0 0 -1
0 -1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 3 5
1 0 0
0 0 1
0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 3 5
-1 0 0
0 0 -1
0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 3 5
-1 0 0
0 0 1
0 -1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 3 5
0 -1 0
0 0 -1
-1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 5 3
0 1 0
0 0 -1
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 5 3
0 -1 0
0 0 1
1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 5 3
0 1 0
0 0 1
-1 0 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 4 5 3
0 0 -1
-1 0 0
0 -1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
0 0 -1
1 0 0
0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
0 0 1
1 0 0
0 -1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
0 0 1
-1 0 0
0 1 0
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
1 2 5 3 4
F
F
1
5.000000000000000E-001
1.000000000000000E-001
0.000000000000000E+000
3.000000000000000E+001
3.000000000000000E+002
3232
F
101313
25677
F
F
F
F
0
3
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
F
SLA PW PSX PSC
T
0
1.000000000000000E-002
F
F
20
0
0.000000000000000E+000
1
8
1
8
1
8
1
1
20
1
F
38
30
5.000000000000000E+001
3.949980773897256E-001
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
9.259259259259257E-003
0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001
5.555555555555554E-002
0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001
5.555555555555554E-002
0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001
2.777777777777777E-002
0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001
1.111111111111111E-001
0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001
2.222222222222222E-001
0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001
1.111111111111111E-001
0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001
1.111111111111111E-001
0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001
1.111111111111111E-001
0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001
2.777777777777777E-002
1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001
7.407407407407406E-002
1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001
2.222222222222222E-001
1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001
1.111111111111111E-001
1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001
2.222222222222222E-001
1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001
2.222222222222222E-001
1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001
5.555555555555554E-002
3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001
7.407407407407406E-002
3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001
1.111111111111111E-001
3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001
5.555555555555554E-002
-5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001
9.259259259259257E-003
3232
3191
3190
3174
3218
3183
3201
3220
3203
3206
3216
3188
3209
3232
3215
3208
3200
3217
3206
3208
3184
;
.
26 2/ . . ? ? . .
27 2/.aiida/ . . ? input . .
28 2/.aiida/calcinfo.json a0b1c37272299bd500295be9aaf3f902
8da7e326f4cb6a879c5204e62faf1a41fca62eff ? 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/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/cu_pbesol_v1.2.uspp.F.UPF", "./pseudo/cu_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_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": "a1376071-f673-452b-8519-b6faa7133f9e"}'
.
29 2/.aiida/job_tmpl.json 2be93d5985c7a2eb78ec3a13ff6afe03
483dd65aa551752dd58f1941953fd83d577e691c ? 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-35521", "stdin_name": null}'
.
30 2/_aiidasubmit.sh 427f868697421718bebd7958276d8bb6
8725f7062d2a44169523645cc584576af6748d61 ? script
;#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-35521"
#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 afe96f34d00ceb97add8717a2cd2a188
486394d88967a5576c860c03abf75a48de2df630 ? 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
Cu 63.546 cu_pbesol_v1.2.uspp.F.UPF
O 15.9994 o_pbesol_v1.2.uspp.F.UPF
Ta 180.94788 ta_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cu 0.0000000000 0.0000000000 0.0000000000
Ta 1.9631361337 1.9631361337 1.9631361337
O 1.9631361337 1.9631361337 0.0000000000
O 1.9631361337 0.0000000000 1.9631361337
O 0.0000000000 1.9631361337 1.9631361337
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
3.9262722674 0.0000000000 0.0000000000
0.0000000000 3.9262722674 0.0000000000
0.0000000000 0.0000000000 3.9262722674
;
.
32 2/out/ . . ? input . .
33 2/pseudo/ . . ? input . .
34 2/pseudo/cu_pbesol_v1.2.uspp.F.UPF 9756a2ec9488b52ead7a8e4006543bdf
82211ce3ea7019d551c5f7a59258a05b916f4bf9 ? input
;
Generated using Vanderbilt code, version 7 3 6
Author: kfg Generation date: 3 2 2014
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
1.45000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 3 0 2.00 0.00000000000 1.40000000000 -10.01984066000
3P 3 1 6.00 0.00000000000 1.55000000000 -6.88107574200
3D 3 2 8.00 0.00000000000 1.50000000000 -1.85277483900
4S 4 0 2.00 0.00000000000 1.40000000000 -1.13753027100
4P 4 1 0.00 0.00000000000 1.55000000000 -0.65159567400
0 Version Number
Cu Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
19.00000000000 Z valence
-401.80147575600 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
2 Max angular momentum component
867 Number of points in mesh
5 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 6.00
3D 2 8.00
4S 0 2.00
4P 1 0.00
0.00000000000E+00 1.46106238207E-06 2.94709958648E-06 4.45853852296E-06
5.99581339868E-06 7.55936584296E-06 9.14964503416E-06 1.07671078287E-05
1.24122188924E-05 1.40854508338E-05 1.57872843400E-05 1.75182083149E-05
1.92787200195E-05 2.10693252146E-05 2.28905383066E-05 2.47428824947E-05
2.66268899215E-05 2.85431018259E-05 3.04920686986E-05 3.24743504399E-05
3.44905165211E-05 3.65411461476E-05 3.86268284258E-05 4.07481625317E-05
4.29057578835E-05 4.51002343167E-05 4.73322222620E-05 4.96023629261E-05
5.19113084767E-05 5.42597222290E-05 5.66482788370E-05 5.90776644867E-05
6.15485770935E-05 6.40617265030E-05 6.66178346942E-05 6.92176359876E-05
7.18618772558E-05 7.45513181382E-05 7.72867312590E-05 8.00689024495E-05
8.28986309737E-05 8.57767297578E-05 8.87040256239E-05 9.16813595275E-05
9.47095867989E-05 9.77895773893E-05 1.00922216120E-04 1.04108402939E-04
1.07349053174E-04 1.10645097802E-04 1.13997483713E-04 1.17407173983E-04
1.20875148149E-04 1.24402402494E-04 1.27989950329E-04 1.31638822287E-04
1.35350066620E-04 1.39124749494E-04 1.42963955304E-04 1.46868786980E-04
1.50840366303E-04 1.54879834233E-04 1.58988351228E-04 1.63167097588E-04
1.67417273786E-04 1.71740100813E-04 1.76136820536E-04 1.80608696046E-04
1.85157012027E-04 1.89783075122E-04 1.94488214310E-04 1.99273781285E-04
2.04141150849E-04 2.09091721302E-04 2.14126914849E-04 2.19248178002E-04
2.24456982001E-04 2.29754823235E-04 2.35143223672E-04 2.40623731293E-04
2.46197920544E-04 2.51867392781E-04 2.57633776733E-04 2.63498728971E-04
2.69463934382E-04 2.75531106655E-04 2.81701988771E-04 2.87978353504E-04
2.94362003932E-04 3.00854773956E-04 3.07458528822E-04 3.14175165661E-04
3.21006614033E-04 3.27954836481E-04 3.35021829094E-04 3.42209622083E-04
3.49520280363E-04 3.56955904142E-04 3.64518629533E-04 3.72210629160E-04
3.80034112785E-04 3.87991327945E-04 3.96084560592E-04 4.04316135756E-04
4.12688418210E-04 4.21203813148E-04 4.29864766878E-04 4.38673767525E-04
4.47633345744E-04 4.56746075448E-04 4.66014574549E-04 4.75441505707E-04
4.85029577096E-04 4.94781543185E-04 5.04700205524E-04 5.14788413553E-04
5.25049065419E-04 5.35485108809E-04 5.46099541795E-04 5.56895413701E-04
5.67875825969E-04 5.79043933061E-04 5.90402943357E-04 6.01956120081E-04
6.13706782238E-04 6.25658305565E-04 6.37814123504E-04 6.50177728185E-04
6.62752671433E-04 6.75542565787E-04 6.88551085535E-04 7.01781967773E-04
7.15239013478E-04 7.28926088598E-04 7.42847125165E-04 7.57006122425E-04
7.71407147981E-04 7.86054338972E-04 8.00951903251E-04 8.16104120600E-04
8.31515343957E-04 8.47190000670E-04 8.63132593764E-04 8.79347703237E-04
8.95839987376E-04 9.12614184096E-04 9.29675112298E-04 9.47027673258E-04
9.64676852030E-04 9.82627718881E-04 1.00088543075E-03 1.01945523272E-03
1.03834245954E-03 1.05755253714E-03 1.07709098421E-03 1.09696341377E-03
1.11717553477E-03 1.13773315377E-03 1.15864217658E-03 1.17990860996E-03
1.20153856333E-03 1.22353825057E-03 1.24591399176E-03 1.26867221502E-03
1.29181945834E-03 1.31536237148E-03 1.33930771786E-03 1.36366237653E-03
1.38843334409E-03 1.41362773677E-03 1.43925279244E-03 1.46531587267E-03
1.49182446488E-03 1.51878618447E-03 1.54620877704E-03 1.57410012056E-03
1.60246822766E-03 1.63132124797E-03 1.66066747039E-03 1.69051532553E-03
1.72087338810E-03 1.75175037938E-03 1.78315516973E-03 1.81509678114E-03
1.84758438982E-03 1.88062732883E-03 1.91423509077E-03 1.94841733050E-03
1.98318386791E-03 2.01854469076E-03 2.05450995752E-03 2.09109000032E-03
2.12829532791E-03 2.16613662864E-03 2.20462477360E-03 2.24377081968E-03
2.28358601279E-03 2.32408179106E-03 2.36526978814E-03 2.40716183654E-03
2.44976997105E-03 2.49310643216E-03 2.53718366959E-03 2.58201434587E-03
2.62761134000E-03 2.67398775111E-03 2.72115690224E-03 2.76913234419E-03
2.81792785935E-03 2.86755746575E-03 2.91803542101E-03 2.96937622647E-03
3.02159463134E-03 3.07470563696E-03 3.12872450111E-03 3.18366674235E-03
3.23954814452E-03 3.29638476128E-03 3.35419292067E-03 3.41298922988E-03
3.47279057993E-03 3.53361415060E-03 3.59547741533E-03 3.65839814623E-03
3.72239441921E-03 3.78748461916E-03 3.85368744525E-03 3.92102191625E-03
3.98950737606E-03 4.05916349922E-03 4.13001029660E-03 4.20206812110E-03
4.27535767355E-03 4.34990000862E-03 4.42571654087E-03 4.50282905092E-03
4.58125969172E-03 4.66103099487E-03 4.74216587711E-03 4.82468764693E-03
4.90862001123E-03 4.99398708217E-03 5.08081338405E-03 5.16912386038E-03
5.25894388105E-03 5.35029924963E-03 5.44321621073E-03 5.53772145761E-03
5.63384213979E-03 5.73160587089E-03 5.83104073653E-03 5.93217530242E-03
6.03503862257E-03 6.13966024762E-03 6.24607023335E-03 6.35429914927E-03
6.46437808746E-03 6.57633867147E-03 6.69021306542E-03 6.80603398320E-03
6.92383469793E-03 7.04364905148E-03 7.16551146418E-03 7.28945694476E-03
7.41552110035E-03 7.54374014674E-03 7.67415091878E-03 7.80679088097E-03
7.94169813820E-03 8.07891144671E-03 8.21847022524E-03 8.36041456631E-03
8.50478524780E-03 8.65162374460E-03 8.80097224057E-03 8.95287364065E-03
9.10737158317E-03 9.26451045239E-03 9.42433539128E-03 9.58689231445E-03
9.75222792135E-03 9.92038970970E-03 1.00914259891E-02 1.02653858951E-02
1.04423194028E-02 1.06222773420E-02 1.08053114109E-02 1.09914741918E-02
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1.19711229360E-02 1.21772136379E-02 1.23868271728E-02 1.26000237584E-02
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1.37219331240E-02 1.39579514826E-02 1.41980042457E-02 1.44421603757E-02
1.46904900141E-02 1.49430645010E-02 1.51999563963E-02 1.54612395000E-02
1.57269888737E-02 1.59972808621E-02 1.62721931148E-02 1.65518046088E-02
1.68361956710E-02 1.71254480016E-02 1.74196446970E-02 1.77188702744E-02
1.80232106954E-02 1.83327533912E-02 1.86475872874E-02 1.89678028296E-02
1.92934920097E-02 1.96247483917E-02 1.99616671393E-02 2.03043450426E-02
2.06528805465E-02 2.10073737784E-02 2.13679265773E-02 2.17346425232E-02
2.21076269663E-02 2.24869870580E-02 2.28728317810E-02 2.32652719810E-02
2.36644203986E-02 2.40703917013E-02 2.44833025168E-02 2.49032714665E-02
2.53304191993E-02 2.57648684264E-02 2.62067439567E-02 2.66561727326E-02
2.71132838661E-02 2.75782086765E-02 2.80510807277E-02 2.85320358666E-02
2.90212122625E-02 2.95187504461E-02 3.00247933506E-02 3.05394863523E-02
3.10629773125E-02 3.15954166202E-02 3.21369572347E-02 3.26877547302E-02
3.32479673402E-02 3.38177560030E-02 3.43972844077E-02 3.49867190417E-02
3.55862292382E-02 3.61959872248E-02 3.68161681731E-02 3.74469502493E-02
3.80885146647E-02 3.87410457284E-02 3.94047309000E-02 4.00797608434E-02
4.07663294815E-02 4.14646340523E-02 4.21748751652E-02 4.28972568587E-02
4.36319866591E-02 4.43792756401E-02 4.51393384832E-02 4.59123935399E-02
4.66986628939E-02 4.74983724251E-02 4.83117518747E-02 4.91390349109E-02
4.99804591960E-02 5.08362664549E-02 5.17067025445E-02 5.25920175243E-02
5.34924657282E-02 5.44083058374E-02 5.53398009551E-02 5.62872186818E-02
5.72508311923E-02 5.82309153139E-02 5.92277526057E-02 6.02416294399E-02
6.12728370835E-02 6.23216717826E-02 6.33884348471E-02 6.44734327375E-02
6.55769771525E-02 6.66993851192E-02 6.78409790836E-02 6.90020870036E-02
7.01830424431E-02 7.13841846676E-02 7.26058587422E-02 7.38484156300E-02
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-8.59209640534E-08 -9.06072671414E-08 -9.55448757159E-08 -1.00747262160E-07
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-3.04165114112E-07 -3.20488223652E-07 -3.37678565463E-07 -3.55781623158E-07
-3.74845771510E-07 -3.94921736302E-07 -4.16062539525E-07 -4.38324869978E-07
-4.61767445177E-07 -4.86452720503E-07 -5.12446086592E-07 -5.39816516358E-07
-5.68636532229E-07 -5.98982542361E-07 -6.30934889833E-07 -6.64578428049E-07
-7.00001451932E-07 -7.37298691803E-07 -7.76567971447E-07 -8.17913520729E-07
-8.61444436240E-07 -9.07275588321E-07 -9.55528310757E-07 -1.00632968833E-06
-1.05981377662E-06 -1.11612188860E-06 -1.17540213892E-06 -1.23781099100E-06
-1.30351299126E-06 -1.37268077616E-06 -1.44549739669E-06 -1.52215294074E-06
-1.60285081749E-06 -1.68780245495E-06 -1.77723145362E-06 -1.87137281922E-06
-1.97047409381E-06 -2.07479598977E-06 -2.18461192770E-06 -2.30021092337E-06
-2.42189607236E-06 -2.54998712152E-06 -2.68481996811E-06 -2.82674850356E-06
-2.97614482312E-06 -3.13340099399E-06 -3.29892906890E-06 -3.47316274078E-06
-3.65655889101E-06 -3.84959843395E-06 -4.05278521810E-06 -4.26665346421E-06
-4.49176199344E-06 -4.72870013600E-06 -4.97808805838E-06 -5.24057840524E-06
-5.51685742104E-06 -5.80764811543E-06 -6.11371085757E-06 -6.43584537344E-06
-6.77489444983E-06 -7.13174313415E-06 -7.50732508968E-06 -7.90262042822E-06
-8.31866217417E-06 -8.75653704276E-06 -9.21738791952E-06 -9.70241813651E-06
-1.02128937263E-05 -1.07501477827E-05 -1.13155798123E-05 -1.19106678137E-05
-1.25369628003E-05 -1.31960984338E-05 -1.38897935485E-05 -1.46198568950E-05
-1.53881922380E-05 -1.61968017150E-05 -1.70477934286E-05 -1.79433847027E-05
-1.88859091217E-05 -1.98778224405E-05 -2.09217083956E-05 -2.20202854103E-05
-2.31764156821E-05 -2.43931085568E-05 -2.56735322174E-05 -2.70210201677E-05
-2.84390796054E-05 -2.99314024966E-05 -3.15018694248E-05 -3.31545703424E-05
-3.48938042960E-05 -3.67240938304E-05 -3.86502033880E-05 -4.06771396323E-05
-4.28101757597E-05 -4.50548583653E-05 -4.74170233274E-05 -4.99028121771E-05
-5.25186875040E-05 -5.52714484958E-05 -5.81682501473E-05 -6.12166207142E-05
-6.44244818833E-05 -6.78001684729E-05 -7.13524521577E-05 -7.50905596732E-05
-7.90242041898E-05 -8.31635983198E-05 -8.75194987195E-05 -9.21032140499E-05
-9.69266475615E-05 -1.02002325103E-04 -1.07343422637E-04 -1.12963808144E-04
-1.18878070319E-04 -1.25101562199E-04 -1.31650435041E-04 -1.38541686341E-04
-1.45793198763E-04 -1.53423789578E-04 -1.61453257150E-04 -1.69902433117E-04
-1.78793238672E-04 -1.88148735590E-04 -1.97993191261E-04 -2.08352139289E-04
-2.19252446482E-04 -2.30722375628E-04 -2.42791676774E-04 -2.55491638425E-04
-2.68855191122E-04 -2.82916978685E-04 -2.97713453064E-04 -3.13282971030E-04
-3.29665885537E-04 -3.46904658419E-04 -3.65043963290E-04 -3.84130806502E-04
-4.04214645740E-04 -4.25347515899E-04 -4.47584168680E-04 -4.70982208726E-04
-4.95602246130E-04 -5.21508050872E-04 -5.48766718030E-04 -5.77448839658E-04
-6.07628693400E-04 -6.39384416747E-04 -6.72798238898E-04 -7.07956659946E-04
-7.44950693846E-04 -7.83876099061E-04 -8.24833624363E-04 -8.67929265602E-04
-9.13274545714E-04 -9.60986795587E-04 -1.01118946025E-03 -1.06401241471E-03
-1.11959229858E-03 -1.17807286927E-03 -1.23960536927E-03 -1.30434891886E-03
-1.37247092195E-03 -1.44414749457E-03 -1.51956392776E-03 -1.59891515391E-03
-1.68240623570E-03 -1.77025293631E-03 -1.86268221411E-03 -1.95993285131E-03
-2.06225604078E-03 -2.16991604411E-03 -2.28319085411E-03 -2.40237292300E-03
-2.52776989837E-03 -2.65970540657E-03 -2.79851990440E-03 -2.94457150790E-03
-3.09823694884E-03 -3.25991250286E-03 -3.43001501785E-03 -3.60898296385E-03
-3.79727756151E-03 -3.99538393473E-03 -4.20381236487E-03 -4.42309957244E-03
-4.65381005312E-03 -4.89653757873E-03 -5.15190660606E-03 -5.42057391485E-03
-5.70323024560E-03 -6.00060203019E-03 -6.31345323223E-03 -6.64258724600E-03
-6.98884892586E-03 -7.35312668240E-03 -7.73635470656E-03 -8.13951529997E-03
-8.56364129392E-03 -9.00981863910E-03 -9.47918905298E-03 -9.97295287128E-03
-1.04923719632E-02 -1.10387728452E-02 -1.16135499109E-02 -1.22181688316E-02
-1.28541700743E-02 -1.35231726975E-02 -1.42268781556E-02 -1.49670744195E-02
-1.57456402367E-02 -1.65645495596E-02 -1.74258762159E-02 -1.83317987496E-02
-1.92846055125E-02 -2.02866999327E-02 -2.13406060392E-02 -2.24489742207E-02
-2.36145871859E-02 -2.48403662121E-02 -2.61293776125E-02 -2.74848394616E-02
-2.89101285724E-02 -3.04087877437E-02 -3.19845332448E-02 -3.36412625841E-02
-3.53830624602E-02 -3.72142171435E-02 -3.91392168277E-02 -4.11627665034E-02
-4.32897948531E-02 -4.55254634630E-02 -4.78751762130E-02 -5.03445888081E-02
-5.29396184815E-02 -5.56664538494E-02 -5.85315647292E-02 -6.15417121638E-02
-6.47039582363E-02 -6.80256759743E-02 -7.15145589940E-02 -7.51786309587E-02
-7.90262547282E-02 -8.30661410493E-02 -8.73073567258E-02 -9.17593320709E-02
-9.64318676305E-02 -1.01335139702E-01 -1.06479704850E-01 -1.11876502855E-01
-1.17536858092E-01 -1.23472478837E-01 -1.29695454461E-01 -1.36218249877E-01
-1.43053697166E-01 -1.50214983536E-01 -1.57715635895E-01 -1.65569500202E-01
-1.73790717047E-01 -1.82393690168E-01 -1.91393050307E-01 -2.00803610409E-01
-2.10640314547E-01 -2.20918176536E-01 -2.31652210441E-01 -2.42857348647E-01
-2.54548349732E-01 -2.66739691502E-01 -2.79445451340E-01 -2.92679168986E-01
-3.06453693785E-01 -3.20781011360E-01 -3.35672051519E-01 -3.51136472261E-01
-3.67182421641E-01 -3.83816272083E-01 -4.01042328734E-01 -4.18862507591E-01
-4.37275982233E-01 -4.56278799011E-01 -4.75863455921E-01 -4.96018447679E-01
-5.16727771868E-01 -5.37970399112E-01 -5.59719703265E-01 -5.81942855389E-01
-6.04600178469E-01 -6.27644468559E-01 -6.51020280769E-01 -6.74663187956E-01
-6.98499013225E-01 -7.22443047030E-01 -7.46399253281E-01 -7.70259479636E-01
-7.93902680786E-01 -8.17194174632E-01 -8.39984948016E-01 -8.62111034789E-01
-8.83392994786E-01 -9.03635520316E-01 -9.22627209723E-01 -9.40140542776E-01
-9.55932106926E-01 -9.69743119016E-01 -9.81300300933E-01 -9.90317162723E-01
-9.96495760144E-01 -9.99528986522E-01 -9.99103470342E-01 -9.94903139671E-01
-9.86613521410E-01 -9.73926827886E-01 -9.56547882487E-01 -9.34200911890E-01
-9.06637219965E-01 -8.73643722874E-01 -8.35052292170E-01 -7.90749806182E-01
-7.40688748028E-01 -6.84898125898E-01 -6.23494400215E-01 -5.56692014709E-01
-4.84813011090E-01 -4.08295094868E-01 -3.27697381965E-01 -2.43702931898E-01
-1.57117034345E-01 -6.88601105894E-02 2.00460037978E-02 1.08499655488E-01
1.95350078422E-01 2.79438278627E-01 3.59648877349E-01 4.34973180826E-01
5.04582989123E-01 5.67913560802E-01 6.24752667859E-01 6.75330721449E-01
7.20404473616E-01 7.61323778134E-01 8.00067338609E-01 8.39229418314E-01
8.81935381542E-01 9.31660199251E-01 9.91921507472E-01 1.06581884666E+00
1.15539542212E+00 1.26081133459E+00 1.37934243738E+00 1.50426368968E+00
1.62374996226E+00 1.72004480047E+00 1.76932849099E+00 1.74298851049E+00
1.61139835600E+00 1.35188230046E+00 9.63512734837E-01 4.90705731389E-01
9.72194471248E-02 -5.43435356771E-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 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
9 Number of nonzero Dij
1 1 -6.32491891437E-01
1 2 -2.76212026805E+00
2 2 8.73514349034E+00
3 3 2.36698782234E+01
3 4 -3.56894289398E+01
4 4 5.18523952151E+01
5 5 2.13129541047E+02
5 6 -2.36553239967E+02
6 6 2.62113512346E+02
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.15000000000E+00
2 1.15000000000E+00
3 1.15000000000E+00
4 1.15000000000E+00
5 1.15000000000E+00
1 1 0 i j (l(j))
3.14658371086E-01 Q_int
0.00000000000E+00 6.82110063214E-12 2.77527843774E-11 6.35187561998E-11
1.14871728246E-10 1.82594489296E-10 2.67501012279E-10 3.70437601168E-10
4.92284078658E-10 6.33955016033E-10 7.96401006707E-10 9.80609984965E-10
1.18760859149E-09 1.41846358729E-09 1.67428331777E-09 1.95621922861E-09
2.26546743536E-09 2.60327034856E-09 2.97091835634E-09 3.36975156653E-09
3.80116161034E-09 4.26659350971E-09 4.76754761068E-09 5.30558158490E-09
5.88231250187E-09 6.49941897420E-09 7.15864337845E-09 7.86179415438E-09
8.61074818505E-09 9.40745326081E-09 1.02539306300E-08 1.11522776394E-08
1.21046704678E-08 1.31133669549E-08 1.41807095309E-08 1.53091282480E-08
1.65011439187E-08 1.77593713646E-08 1.90865227789E-08 2.04854112069E-08
2.19589541491E-08 2.35101772898E-08 2.51422183574E-08 2.68583311194E-08
2.86618895178E-08 3.05563919485E-08 3.25454656922E-08 3.46328714987E-08
3.68225083328E-08 3.91184182860E-08 4.15247916599E-08 4.40459722276E-08
4.66864626789E-08 4.94509302560E-08 5.23442125865E-08 5.53713237194E-08
5.85374603728E-08 6.18480083995E-08 6.53085494784E-08 6.89248680395E-08
7.27029584307E-08 7.66490323346E-08 8.07695264443E-08 8.50711104068E-08
8.95606950434E-08 9.42454408568E-08 9.91327668351E-08 1.04230359562E-07
1.09546182646E-07 1.15088486475E-07 1.20865818315E-07 1.26887032757E-07
1.33161302529E-07 1.39698129687E-07 1.46507357190E-07 1.53599180883E-07
1.60984161892E-07 1.68673239461E-07 1.76677744219E-07 1.85009411924E-07
1.93680397675E-07 2.02703290625E-07 2.12091129198E-07 2.21857416846E-07
2.32016138341E-07 2.42581776642E-07 2.53569330347E-07 2.64994331749E-07
2.76872865519E-07 2.89221588041E-07 3.02057747417E-07 3.15399204166E-07
3.29264452642E-07 3.43672643200E-07 3.58643605121E-07 3.74197870345E-07
3.90356698020E-07 4.07142099906E-07 4.24576866659E-07 4.42684595028E-07
4.61489715995E-07 4.81017523893E-07 5.01294206530E-07 5.22346876361E-07
5.44203602741E-07 5.66893445297E-07 5.90446488451E-07 6.14893877150E-07
6.40267853826E-07 6.66601796640E-07 6.93930259055E-07 7.22289010773E-07
7.51715080101E-07 7.82246797772E-07 8.13923842295E-07 8.46787286872E-07
8.80879647942E-07 9.16244935401E-07 9.52928704572E-07 9.90978109962E-07
1.03044196089E-06 1.07137077904E-06 1.11381685801E-06 1.15783432489E-06
1.20347920406E-06 1.25080948305E-06 1.29988518087E-06 1.35076841850E-06
1.40352349199E-06 1.45821694799E-06 1.51491766196E-06 1.57369691899E-06
1.63462849753E-06 1.69778875597E-06 1.76325672214E-06 1.83111418609E-06
1.90144579585E-06 1.97433915670E-06 2.04988493377E-06 2.12817695820E-06
2.20931233700E-06 2.29339156666E-06 2.38051865079E-06 2.47080122169E-06
2.56435066622E-06 2.66128225601E-06 2.76171528214E-06 2.86577319451E-06
2.97358374599E-06 3.08527914161E-06 3.20099619284E-06 3.32087647726E-06
3.44506650370E-06 3.57371788317E-06 3.70698750558E-06 3.84503772264E-06
3.98803653712E-06 4.13615779855E-06 4.28958140574E-06 4.44849351632E-06
4.61308676347E-06 4.78356048017E-06 4.96012093119E-06 5.14298155308E-06
5.33236320250E-06 5.52849441305E-06 5.73161166107E-06 5.94195964053E-06
6.15979154747E-06 6.38536937426E-06 6.61896421400E-06 6.86085657546E-06
7.11133670889E-06 7.37070494308E-06 7.63927203403E-06 7.91735952576E-06
8.20530012345E-06 8.50343807956E-06 8.81212959325E-06 9.13174322359E-06
9.46266031703E-06 9.80527544970E-06 1.01599968848E-05 1.05272470462E-05
1.09074630076E-05 1.13010969996E-05 1.17086169333E-05 1.21305069431E-05
1.25672679465E-05 1.30194182255E-05 1.34874940259E-05 1.39720501789E-05
1.44736607429E-05 1.49929196688E-05 1.55304414869E-05 1.60868620183E-05
1.66628391110E-05 1.72590534007E-05 1.78762090983E-05 1.85150348047E-05
1.91762843536E-05 1.98607376829E-05 2.05692017373E-05 2.13025114005E-05
2.20615304613E-05 2.28471526114E-05 2.36603024788E-05 2.45019366964E-05
2.53730450075E-05 2.62746514091E-05 2.72078153358E-05 2.81736328828E-05
2.91732380727E-05 3.02078041652E-05 3.12785450117E-05 3.23867164579E-05
3.35336177929E-05 3.47205932503E-05 3.59490335594E-05 3.72203775510E-05
3.85361138178E-05 3.98977824331E-05 4.13069767274E-05 4.27653451276E-05
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3P 1 6.00 Wavefunction
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;
.
35 2/pseudo/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734
807ee286bfb58ec096ad1ba277bccd1177d75c62 ? input
;
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
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
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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 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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
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
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 9.00000000000E-01
2 9.00000000000E-01
3 9.00000000000E-01
4 9.00000000000E-01
5 9.00000000000E-01
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
-5.72629684751E-04 -5.93225417623E-04 -6.14546087401E-04 -6.36616915623E-04
-6.59463995406E-04 -6.83114321394E-04 -7.07595820728E-04 -7.32937385073E-04
-7.59168903739E-04 -7.86321297924E-04 -8.14426556126E-04 -8.43517770760E-04
-8.73629176020E-04 -9.04796187025E-04 -9.37055440300E-04 -9.70444835625E-04
-1.00500357930E-03 -1.04077222891E-03 -1.07779273954E-03 -1.11610851162E-03
-1.15576444037E-03 -1.19680696688E-03 -1.23928413097E-03 -1.28324562582E-03
-1.32874285439E-03 -1.37582898783E-03 -1.42455902579E-03 -1.47498985876E-03
-1.52718033258E-03 -1.58119131501E-03 -1.63708576460E-03 -1.69492880187E-03
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2P 1 4.00 Wavefunction
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;
.
36 2/pseudo/ta_pbesol_v1.uspp.F.UPF 5dd23d6859724cbb2c0d9b6294d5f84c
eac7b52a6f54bcbe975b64dd7ef0d1bdc8e1a485 ? input
;
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
5S 5 0 2.00 0.00000000000 1.40000000000 -5.36691758000
5P 5 1 6.00 0.00000000000 1.50000000000 -2.89713302000
5D 5 2 3.00 0.00000000000 1.70000000000 -0.26616252200
6S 6 0 2.00 0.00000000000 1.40000000000 -0.40203793300
6P 6 1 0.00 0.00000000000 1.50000000000 -0.10024415500
0 Version Number
Ta Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
13.00000000000 Z valence
-140.98416895300 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
3 Max angular momentum component
921 Number of points in mesh
5 7 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
5S 0 2.00
5P 1 6.00
5D 2 3.00
6S 0 2.00
6P 1 0.00
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4.85733254235E-01 5.13277057625E-01 5.41983429845E-01 5.71845884717E-01
6.02848063241E-01 6.34962182792E-01 6.68147328189E-01 7.02347587183E-01
7.37490021481E-01 7.73482478887E-01 8.10211251002E-01 8.47538584503E-01
8.85300071020E-01 9.23301934752E-01 9.61318266178E-01 9.99088245235E-01
1.03631343415E+00 1.07265522127E+00 1.10773254217E+00 1.14112001475E+00
1.17234668116E+00 1.20089557139E+00 1.22620437444E+00 1.24766754018E+00
1.26464022451E+00 1.27644454711E+00 1.28237874158E+00 1.28172986015E+00
1.27379082440E+00 1.25788273217E+00 1.23338346912E+00 1.19976383391E+00
1.15663253024E+00 1.10379156412E+00 1.04130373082E+00 9.69574057479E-01
8.89447187751E-01 8.02322827065E-01 7.10291403737E-01 6.16292103358E-01
5.24295280969E-01 4.39510990141E-01 3.68624846560E-01 3.20061683930E-01
3.04276280233E-01 3.50257630653E-01 3.48768730494E-01 3.14333131505E-01
2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02
4.08233701895E-03 6.27493305477E-04 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
10 Number of nonzero Dij
1 1 -3.34468121380E+00
1 2 9.42896973263E-01
2 2 -2.87247944851E+00
3 3 -4.24506034888E+00
3 4 -1.66794106657E+00
4 4 -2.10321975352E+00
5 5 -2.61769589784E+00
5 6 6.13581061788E-01
6 6 -2.58517699432E-01
7 7 1.11202586648E+00
6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.30000000000E+00
2 1.30000000000E+00
3 1.30000000000E+00
4 1.30000000000E+00
5 1.30000000000E+00
6 1.30000000000E+00
7 1.30000000000E+00
1 1 0 i j (l(j))
-3.05162003370E-01 Q_int
0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11
-2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11
-1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10
-2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10
-4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10
-8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09
-1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09
-1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09
-2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09
-3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 -4.35035365331E-09
-4.66328039372E-09 -4.99270357341E-09 -5.33928953141E-09 -5.70372924923E-09
-6.08673922901E-09 -6.48906240247E-09 -6.91146907165E-09 -7.35475788264E-09
-7.81975683332E-09 -8.30732431648E-09 -8.81835019933E-09 -9.35375694081E-09
-9.91450074801E-09 -1.05015727730E-08 -1.11160003513E-08 -1.17588482841E-08
-1.24312201649E-08 -1.31342597523E-08 -1.38691523914E-08 -1.46371264842E-08
-1.54394550116E-08 -1.62774571085E-08 -1.71524996939E-08 -1.80659991575E-08
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5P 1 6.00 Wavefunction
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5D 2 3.00 Wavefunction
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0.00000000000E+00
;
.
37 2/aiida.out 70a6a3542e6274706a1ef0bd204140f0
9b9a888ef7ee9f1131ea114b242067ace0a5ece7 ? output
;
Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 8:58
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 2617 1049 317 101313 25677 4169
Generating pointlists ...
new r_m : 0.2917 (alat units) 2.1642 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.5303 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.5303 (a.u.) for type 3
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 1.00)
Starting magnetic structure
atomic species magnetization
Cu 0.500
O 0.500
Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 6.59 Mb ( 216000, 2)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.77 Mb ( 101313)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.051618
Check: negative starting charge=(component2): -0.042529
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 5.267E-02 4.340E-02
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 14.4 secs
per-process dynamical memory: 93.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
negative rho (up, down): 5.029E-02 4.696E-02
Magnetic moment per site:
atom: 1 charge: 17.4266 magn: 3.7575 constr: 0.0000
atom: 2 charge: 7.6093 magn: 0.1661 constr: 0.0000
atom: 3 charge: 5.6328 magn: 0.9952 constr: 0.0000
atom: 4 charge: 5.6328 magn: 0.9952 constr: 0.0000
atom: 5 charge: 5.6328 magn: 0.9952 constr: 0.0000
total cpu time spent up to now is 23.1 secs
total energy = -641.02721350 Ry
Harris-Foulkes estimate = -640.23613132 Ry
estimated scf accuracy < 4.55712302 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 3.46 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.11E-03, avg # of iterations = 3.1
negative rho (up, down): 5.034E-02 4.804E-02
Magnetic moment per site:
atom: 1 charge: 17.8058 magn: 2.6843 constr: 0.0000
atom: 2 charge: 7.9249 magn: 0.0737 constr: 0.0000
atom: 3 charge: 5.2881 magn: 0.8273 constr: 0.0000
atom: 4 charge: 5.2881 magn: 0.8273 constr: 0.0000
atom: 5 charge: 5.2881 magn: 0.8273 constr: 0.0000
total cpu time spent up to now is 31.9 secs
total energy = -640.54251837 Ry
Harris-Foulkes estimate = -642.87021636 Ry
estimated scf accuracy < 6.19363729 Ry
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 2.09 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.11E-03, avg # of iterations = 2.5
negative rho (up, down): 4.989E-02 4.936E-02
Magnetic moment per site:
atom: 1 charge: 17.4408 magn: 1.3969 constr: 0.0000
atom: 2 charge: 8.0470 magn: -0.0558 constr: 0.0000
atom: 3 charge: 5.3363 magn: 0.3547 constr: 0.0000
atom: 4 charge: 5.3363 magn: 0.3547 constr: 0.0000
atom: 5 charge: 5.3363 magn: 0.3547 constr: 0.0000
total cpu time spent up to now is 40.5 secs
total energy = -641.44109922 Ry
Harris-Foulkes estimate = -642.12771644 Ry
estimated scf accuracy < 2.03387979 Ry
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 2.43 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-03, avg # of iterations = 3.0
negative rho (up, down): 4.954E-02 4.964E-02
Magnetic moment per site:
atom: 1 charge: 17.5348 magn: 0.6360 constr: 0.0000
atom: 2 charge: 7.9061 magn: -0.0849 constr: 0.0000
atom: 3 charge: 5.4411 magn: 0.1356 constr: 0.0000
atom: 4 charge: 5.4411 magn: 0.1356 constr: 0.0000
atom: 5 charge: 5.4411 magn: 0.1356 constr: 0.0000
total cpu time spent up to now is 49.2 secs
total energy = -642.10341068 Ry
Harris-Foulkes estimate = -642.62524292 Ry
estimated scf accuracy < 1.80448754 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.55 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.61E-03, avg # of iterations = 2.0
negative rho (up, down): 4.961E-02 4.978E-02
Magnetic moment per site:
atom: 1 charge: 17.6325 magn: 0.3648 constr: 0.0000
atom: 2 charge: 7.8322 magn: -0.0734 constr: 0.0000
atom: 3 charge: 5.4429 magn: 0.0677 constr: 0.0000
atom: 4 charge: 5.4429 magn: 0.0677 constr: 0.0000
atom: 5 charge: 5.4429 magn: 0.0677 constr: 0.0000
total cpu time spent up to now is 57.7 secs
total energy = -642.17203013 Ry
Harris-Foulkes estimate = -642.23727203 Ry
estimated scf accuracy < 0.31346838 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.29 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.27E-04, avg # of iterations = 2.8
negative rho (up, down): 4.973E-02 4.985E-02
Magnetic moment per site:
atom: 1 charge: 17.7091 magn: 0.1996 constr: 0.0000
atom: 2 charge: 7.8118 magn: -0.0428 constr: 0.0000
atom: 3 charge: 5.4486 magn: 0.0300 constr: 0.0000
atom: 4 charge: 5.4486 magn: 0.0300 constr: 0.0000
atom: 5 charge: 5.4486 magn: 0.0300 constr: 0.0000
total cpu time spent up to now is 66.2 secs
total energy = -642.16524864 Ry
Harris-Foulkes estimate = -642.19128914 Ry
estimated scf accuracy < 0.10782993 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-04, avg # of iterations = 2.2
negative rho (up, down): 4.979E-02 4.982E-02
Magnetic moment per site:
atom: 1 charge: 17.7690 magn: -0.0149 constr: 0.0000
atom: 2 charge: 7.7948 magn: -0.0104 constr: 0.0000
atom: 3 charge: 5.4503 magn: -0.0085 constr: 0.0000
atom: 4 charge: 5.4503 magn: -0.0085 constr: 0.0000
atom: 5 charge: 5.4503 magn: -0.0085 constr: 0.0000
total cpu time spent up to now is 74.7 secs
total energy = -642.16893568 Ry
Harris-Foulkes estimate = -642.17479931 Ry
estimated scf accuracy < 0.01568896 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.14E-05, avg # of iterations = 3.6
negative rho (up, down): 4.978E-02 4.980E-02
Magnetic moment per site:
atom: 1 charge: 17.7537 magn: -0.0123 constr: 0.0000
atom: 2 charge: 7.8036 magn: -0.0042 constr: 0.0000
atom: 3 charge: 5.4483 magn: -0.0007 constr: 0.0000
atom: 4 charge: 5.4483 magn: -0.0007 constr: 0.0000
atom: 5 charge: 5.4483 magn: -0.0007 constr: 0.0000
total cpu time spent up to now is 83.5 secs
total energy = -642.17263217 Ry
Harris-Foulkes estimate = -642.17368932 Ry
estimated scf accuracy < 0.00241671 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 = 4.83E-06, avg # of iterations = 3.2
negative rho (up, down): 4.978E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7570 magn: 0.0031 constr: 0.0000
atom: 2 charge: 7.8038 magn: -0.0006 constr: 0.0000
atom: 3 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 4 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 5 charge: 5.4480 magn: 0.0024 constr: 0.0000
total cpu time spent up to now is 92.2 secs
total energy = -642.17326898 Ry
Harris-Foulkes estimate = -642.17332296 Ry
estimated scf accuracy < 0.00031250 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-07, avg # of iterations = 1.9
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7601 magn: -0.0001 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0003 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0006 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0006 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0006 constr: 0.0000
total cpu time spent up to now is 100.6 secs
total energy = -642.17324734 Ry
Harris-Foulkes estimate = -642.17328388 Ry
estimated scf accuracy < 0.00009732 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-07, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7599 magn: -0.0004 constr: 0.0000
atom: 2 charge: 7.8025 magn: -0.0002 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0003 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0003 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0003 constr: 0.0000
total cpu time spent up to now is 109.2 secs
total energy = -642.17327030 Ry
Harris-Foulkes estimate = -642.17327082 Ry
estimated scf accuracy < 0.00000347 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 = 6.93E-09, avg # of iterations = 2.5
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7594 magn: -0.0002 constr: 0.0000
atom: 2 charge: 7.8027 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 117.6 secs
total energy = -642.17326992 Ry
Harris-Foulkes estimate = -642.17327058 Ry
estimated scf accuracy < 0.00000136 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 = 2.71E-09, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: 0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 126.2 secs
total energy = -642.17327030 Ry
Harris-Foulkes estimate = -642.17327047 Ry
estimated scf accuracy < 0.00000042 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 = 8.46E-10, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 134.8 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-11, avg # of iterations = 2.8
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 143.4 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.3E-10 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-13, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 152.2 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0076 -57.0076 -57.0076 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0076 -57.0076 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0076 -24.8301 -24.8297 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8274 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5743 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8801 -24.7953
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8284 -24.8284
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4916 6.4916
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8799 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8750
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7294 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4485
7.4485 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8317 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0076 -24.8301 -24.8297 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5988 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8045 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8073 9.9316 9.9449 10.0278 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.7E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22684530 Ry
hartree contribution = 217.21054037 Ry
xc contribution = -102.07632670 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041901 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 4.977E-02 4.977E-02
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 4.977E-02 4.977E-02
total stress (Ry/bohr**3) (kbar) P= -0.42
-0.00000282 0.00000000 0.00000000 -0.42 0.00 0.00
0.00000000 -0.00000282 0.00000000 0.00 -0.42 0.00
0.00000000 0.00000000 -0.00000282 0.00 0.00 -0.42
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 0.00
0.00 -4279.16 0.00
0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.50 0.00 0.00
0.00 2297.50 0.00
0.00 0.00 2297.50
hartree stress (kbar) 26076.51 -0.00 -0.00
-0.00 26076.51 -0.00
-0.00 -0.00 26076.51
exc-cor stress (kbar) 1213.26 0.00 -0.00
0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 0.00
-0.00 0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 = -642.1732703860 Ry
Begin final coordinates
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
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 2617 1049 317 101313 25677 4169
Generating pointlists ...
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 1.00)
Starting magnetic structure
atomic species magnetization
Cu 0.500
O 0.500
Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 6.59 Mb ( 216000, 2)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.01 Mb ( 700)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.051618
Check: negative starting charge=(component2): -0.042529
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 5.267E-02 4.340E-02
Starting wfc are 38 randomized atomic wfcs
Writing output data file aiida.save
total cpu time spent up to now is 215.5 secs
per-process dynamical memory: 89.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.1
negative rho (up, down): 5.020E-02 4.686E-02
Magnetic moment per site:
atom: 1 charge: 17.4223 magn: 3.7519 constr: 0.0000
atom: 2 charge: 7.6122 magn: 0.1692 constr: 0.0000
atom: 3 charge: 5.6257 magn: 0.9939 constr: 0.0000
atom: 4 charge: 5.6257 magn: 0.9939 constr: 0.0000
atom: 5 charge: 5.6257 magn: 0.9939 constr: 0.0000
total cpu time spent up to now is 226.3 secs
total energy = -641.06345459 Ry
Harris-Foulkes estimate = -640.24610193 Ry
estimated scf accuracy < 4.52259588 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 3.44 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.05E-03, avg # of iterations = 3.1
negative rho (up, down): 5.029E-02 4.799E-02
Magnetic moment per site:
atom: 1 charge: 17.8044 magn: 2.6664 constr: 0.0000
atom: 2 charge: 7.9217 magn: 0.0749 constr: 0.0000
atom: 3 charge: 5.2862 magn: 0.8228 constr: 0.0000
atom: 4 charge: 5.2862 magn: 0.8228 constr: 0.0000
atom: 5 charge: 5.2862 magn: 0.8228 constr: 0.0000
total cpu time spent up to now is 235.1 secs
total energy = -640.58493653 Ry
Harris-Foulkes estimate = -642.83327755 Ry
estimated scf accuracy < 5.97520435 Ry
total magnetization = 1.31 Bohr mag/cell
absolute magnetization = 2.08 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.05E-03, avg # of iterations = 2.5
negative rho (up, down): 4.990E-02 4.937E-02
Magnetic moment per site:
atom: 1 charge: 17.4363 magn: 1.4264 constr: 0.0000
atom: 2 charge: 8.0507 magn: -0.0536 constr: 0.0000
atom: 3 charge: 5.3336 magn: 0.3609 constr: 0.0000
atom: 4 charge: 5.3336 magn: 0.3609 constr: 0.0000
atom: 5 charge: 5.3336 magn: 0.3609 constr: 0.0000
total cpu time spent up to now is 243.8 secs
total energy = -641.39580964 Ry
Harris-Foulkes estimate = -642.13767488 Ry
estimated scf accuracy < 2.16172470 Ry
total magnetization = 1.93 Bohr mag/cell
absolute magnetization = 2.49 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.32E-03, avg # of iterations = 3.0
negative rho (up, down): 4.956E-02 4.967E-02
Magnetic moment per site:
atom: 1 charge: 17.5289 magn: 0.6566 constr: 0.0000
atom: 2 charge: 7.9096 magn: -0.0847 constr: 0.0000
atom: 3 charge: 5.4413 magn: 0.1383 constr: 0.0000
atom: 4 charge: 5.4413 magn: 0.1383 constr: 0.0000
atom: 5 charge: 5.4413 magn: 0.1383 constr: 0.0000
total cpu time spent up to now is 252.5 secs
total energy = -642.10799774 Ry
Harris-Foulkes estimate = -642.63784442 Ry
estimated scf accuracy < 1.85070610 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.56 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-03, avg # of iterations = 2.0
negative rho (up, down): 4.963E-02 4.980E-02
Magnetic moment per site:
atom: 1 charge: 17.6273 magn: 0.3827 constr: 0.0000
atom: 2 charge: 7.8337 magn: -0.0731 constr: 0.0000
atom: 3 charge: 5.4436 magn: 0.0692 constr: 0.0000
atom: 4 charge: 5.4436 magn: 0.0692 constr: 0.0000
atom: 5 charge: 5.4436 magn: 0.0692 constr: 0.0000
total cpu time spent up to now is 260.9 secs
total energy = -642.17261298 Ry
Harris-Foulkes estimate = -642.24202956 Ry
estimated scf accuracy < 0.33838837 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.29 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 2.5
negative rho (up, down): 4.976E-02 4.987E-02
Magnetic moment per site:
atom: 1 charge: 17.7135 magn: 0.1960 constr: 0.0000
atom: 2 charge: 7.8103 magn: -0.0398 constr: 0.0000
atom: 3 charge: 5.4495 magn: 0.0267 constr: 0.0000
atom: 4 charge: 5.4495 magn: 0.0267 constr: 0.0000
atom: 5 charge: 5.4495 magn: 0.0267 constr: 0.0000
total cpu time spent up to now is 269.5 secs
total energy = -642.16263718 Ry
Harris-Foulkes estimate = -642.19339408 Ry
estimated scf accuracy < 0.11753414 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.35E-04, avg # of iterations = 2.4
negative rho (up, down): 4.979E-02 4.983E-02
Magnetic moment per site:
atom: 1 charge: 17.7659 magn: -0.0052 constr: 0.0000
atom: 2 charge: 7.7951 magn: -0.0106 constr: 0.0000
atom: 3 charge: 5.4502 magn: -0.0081 constr: 0.0000
atom: 4 charge: 5.4502 magn: -0.0081 constr: 0.0000
atom: 5 charge: 5.4502 magn: -0.0081 constr: 0.0000
total cpu time spent up to now is 278.0 secs
total energy = -642.16989410 Ry
Harris-Foulkes estimate = -642.17426213 Ry
estimated scf accuracy < 0.01256748 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.51E-05, avg # of iterations = 3.9
negative rho (up, down): 4.978E-02 4.979E-02
Magnetic moment per site:
atom: 1 charge: 17.7528 magn: -0.0091 constr: 0.0000
atom: 2 charge: 7.8044 magn: -0.0035 constr: 0.0000
atom: 3 charge: 5.4482 magn: -0.0002 constr: 0.0000
atom: 4 charge: 5.4482 magn: -0.0002 constr: 0.0000
atom: 5 charge: 5.4482 magn: -0.0002 constr: 0.0000
total cpu time spent up to now is 286.9 secs
total energy = -642.17278092 Ry
Harris-Foulkes estimate = -642.17353436 Ry
estimated scf accuracy < 0.00155983 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 = 3.12E-06, avg # of iterations = 3.3
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7571 magn: 0.0043 constr: 0.0000
atom: 2 charge: 7.8038 magn: -0.0007 constr: 0.0000
atom: 3 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 4 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 5 charge: 5.4480 magn: 0.0024 constr: 0.0000
total cpu time spent up to now is 295.6 secs
total energy = -642.17325884 Ry
Harris-Foulkes estimate = -642.17335650 Ry
estimated scf accuracy < 0.00044397 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.88E-07, avg # of iterations = 1.7
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7602 magn: 0.0005 constr: 0.0000
atom: 2 charge: 7.8025 magn: -0.0002 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0005 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0005 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0005 constr: 0.0000
total cpu time spent up to now is 304.0 secs
total energy = -642.17324774 Ry
Harris-Foulkes estimate = -642.17328286 Ry
estimated scf accuracy < 0.00009215 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7598 magn: -0.0004 constr: 0.0000
atom: 2 charge: 7.8025 magn: -0.0002 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0002 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0002 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0002 constr: 0.0000
total cpu time spent up to now is 312.6 secs
total energy = -642.17327013 Ry
Harris-Foulkes estimate = -642.17327084 Ry
estimated scf accuracy < 0.00000366 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 = 7.32E-09, avg # of iterations = 2.7
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7594 magn: -0.0002 constr: 0.0000
atom: 2 charge: 7.8027 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 321.2 secs
total energy = -642.17327013 Ry
Harris-Foulkes estimate = -642.17327049 Ry
estimated scf accuracy < 0.00000074 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 = 1.47E-09, avg # of iterations = 3.1
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0001 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 329.8 secs
total energy = -642.17327035 Ry
Harris-Foulkes estimate = -642.17327043 Ry
estimated scf accuracy < 0.00000020 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 = 4.07E-10, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 338.4 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.3E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-12, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 347.2 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.5E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-12, avg # of iterations = 2.8
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: -0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: -0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 355.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0076 -57.0076 -57.0076 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0076 -57.0076 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0076 -24.8301 -24.8297 -24.8013
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5743 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0076 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9681 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4916 6.4916
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7116 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3990 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8301 -24.8297 -24.8013
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0076 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8265 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7116 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2031
10.2031 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9042 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0278 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 3.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22685799 Ry
hartree contribution = 217.21055579 Ry
xc contribution = -102.07632943 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041901 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 4.977E-02 4.977E-02
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 4.977E-02 4.977E-02
total stress (Ry/bohr**3) (kbar) P= -0.41
-0.00000277 0.00000000 0.00000000 -0.41 0.00 0.00
0.00000000 -0.00000277 0.00000000 0.00 -0.41 0.00
0.00000000 0.00000000 -0.00000277 0.00 0.00 -0.41
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 0.00
0.00 -4279.16 0.00
0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.50 0.00 0.00
0.00 2297.50 0.00
0.00 0.00 2297.50
hartree stress (kbar) 26076.51 -0.00 -0.00
-0.00 26076.51 0.00
-0.00 0.00 26076.51
exc-cor stress (kbar) 1213.26 0.00 -0.00
0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 -0.00
-0.00 -0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 : 20.17s CPU 20.39s WALL ( 2 calls)
electrons : 275.19s CPU 278.20s WALL ( 2 calls)
forces : 25.55s CPU 25.70s WALL ( 2 calls)
stress : 69.52s CPU 70.11s WALL ( 2 calls)
Called by init_run:
wfcinit : 1.29s CPU 1.30s WALL ( 2 calls)
potinit : 2.93s CPU 2.97s WALL ( 2 calls)
Called by electrons:
c_bands : 48.55s CPU 48.83s WALL ( 32 calls)
sum_band : 109.31s CPU 110.44s WALL ( 32 calls)
v_of_rho : 14.26s CPU 14.38s WALL ( 34 calls)
v_h : 0.50s CPU 0.50s WALL ( 34 calls)
v_xc : 15.26s CPU 15.42s WALL ( 38 calls)
newd : 105.99s CPU 107.33s WALL ( 34 calls)
mix_rho : 2.28s CPU 2.29s WALL ( 32 calls)
Called by c_bands:
init_us_2 : 1.17s CPU 1.18s WALL ( 350 calls)
cegterg : 42.60s CPU 42.80s WALL ( 160 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 160 calls)
addusdens : 96.22s CPU 97.22s WALL ( 32 calls)
Called by *egterg:
h_psi : 34.87s CPU 35.11s WALL ( 637 calls)
s_psi : 1.83s CPU 1.84s WALL ( 637 calls)
g_psi : 0.24s CPU 0.24s WALL ( 467 calls)
cdiaghg : 1.04s CPU 1.01s WALL ( 627 calls)
cegterg:over : 1.62s CPU 1.67s WALL ( 467 calls)
cegterg:upda : 1.39s CPU 1.36s WALL ( 467 calls)
cegterg:last : 0.66s CPU 0.65s WALL ( 165 calls)
Called by h_psi:
h_psi:vloc : 31.09s CPU 31.29s WALL ( 637 calls)
h_psi:vnl : 3.56s CPU 3.59s WALL ( 637 calls)
add_vuspsi : 1.85s CPU 1.89s WALL ( 637 calls)
General routines
calbec : 2.41s CPU 2.40s WALL ( 817 calls)
fft : 7.96s CPU 8.03s WALL ( 1122 calls)
ffts : 0.19s CPU 0.19s WALL ( 132 calls)
fftw : 31.37s CPU 31.45s WALL ( 28772 calls)
interpolate : 1.42s CPU 1.42s WALL ( 132 calls)
Parallel routines
fft_scatter : 4.82s CPU 4.80s WALL ( 30026 calls)
PWSCF : 6m31.08s CPU 6m37.82s WALL
This run was terminated on: 19:15:35 27Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 2915963 resources: utime ~3151s, stime ~21s, Rss ~252140, inblocks ~251298, outblocks ~231935
;
.
38 2/data-file.xml f7d00d9653ed7c3ebedbd6ab18edd9ba
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cu_pbesol_v1.2.uspp.F.UPF
O
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o_pbesol_v1.2.uspp.F.UPF
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ta_pbesol_v1.uspp.F.UPF
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{"kinds": [{"symbols": ["Cu"], "weights": [1.0], "mass": 63.546, "name": "C=
u"}, {"symbols": ["Ta"], "mass": 180.94788, "weights": [1.0], "name": "Ta"}=
, {"symbols": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc=
3": true, "pbc2": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0=
], "kind_name": "Cu"}, {"position": [1.9631361337, 1.9631361337, 1.96313613=
37], "kind_name": "Ta"}, {"position": [1.9631361337, 1.9631361337, 0.0], "k=
ind_name": "O"}, {"position": [1.9631361337, 0.0, 1.9631361337], "kind_name=
": "O"}, {"position": [0.0, 1.9631361337, 1.9631361337], "kind_name": "O"}]=
, "cell": [[3.9262722674, 0.0, 0.0], [0.0, 3.9262722674, 0.0], [0.0, 0.0, 3=
.9262722674]]}, "330": {"array|kpoints": [20, 3], "array|weights": [20], "p=
bc3": true, "pbc2": true, "pbc1": true, "cell": [[3.92627226736, 0.0, 0.0],=
[0.0, 3.92627226736, 0.0], [0.0, 0.0, 3.92627226736]]}, "4187": {"element"=
: "O", "md5": "501638753501ef6325af9037351f7734", "filename": "o_pbesol_v1.=
2.uspp.F.UPF"}, "793": {"kinds": [{"symbols": ["Cu"], "weights": [1.0], "ma=
ss": 63.546, "name": "Cu"}, {"symbols": ["Ta"], "mass": 180.94788, "weights=
": [1.0], "name": "Ta"}, {"symbols": ["O"], "mass": 15.9994, "weights": [1.=
0], "name": "O"}], "pbc3": true, "pbc2": true, "pbc1": true, "sites": [{"po=
sition": [0.0, 0.0, 0.0], "kind_name": "Cu"}, {"position": [1.9814222, 1.98=
14222, 1.9814222], "kind_name": "Ta"}, {"position": [1.9814222, 1.9814222, =
0.0], "kind_name": "O"}, {"position": [1.9814222, 0.0, 1.9814222], "kind_na=
me": "O"}, {"position": [0.0, 1.9814222, 1.9814222], "kind_name": "O"}], "c=
ell": [[3.9628444, 0.0, 0.0], [0.0, 3.9628444, 0.0], [0.0, 0.0, 3.9628444]]=
}, "1088": {"is_local": false, "append_text": "", "remote_exec_path": "/pro=
ject/s337/espresso-svn-nicolas/bin/pw.x", "prepend_text": "", "input_plugin=
": "quantumespresso.pw"}, "2643": {"remote_path": "/scratch/daint/mounet/ai=
ida_run/a1/37/6071-f673-452b-8519-b6faa7133f9e"}, "948": {"mesh": [6, 6, 6]=
, "offset": [0.0, 0.0, 0.0]}, "946": {"CONTROL": {"calculation": "vc-relax"=
, "restart_mode": "from_scratch", "max_seconds": 1710, "wf_collect": true},=
"ELECTRONS": {"diagonalization": "david", "mixing_mode": "plain", "mixing_=
beta": 0.7, "electron_maxstep": 50, "conv_thr": 1e-10}, "SYSTEM": {"occupat=
ions": "smearing", "smearing": "gaussian", "degauss": 0.02, "ecutwfc": 60, =
"ecutrho": 600}}, "4646": {"retrieve_list": ["aiida.out", "./out/aiida.save=
/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "last_j=
obinfo": "{\"job_id\": \"460016\", \"wallclock_time_seconds\": 693, \"title=
\": \"aiida-34545\", \"num_machines\": 1, \"job_state\": \"RUNNING\", \"que=
ue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_raw\": \"n=
id01521\", \"submission_time\": {\"date\": \"2014-10-27T18:47:02.000000\", =
\"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\": \"Deta=
iled jobinfo obtained with command 'sacct --format=3DAllocCPUS,Account,Asso=
cID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,Der=
ivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS,M=
axRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNod=
e,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCPUS=
,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCPU,Timelim=
it,TotalCPU,UID,User,UserCPU --parsable --jobs=3D460016'\\nReturn Code: 0\\=
n-------------------------------------------------------------\\nstdout:\\n=
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=
eTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Pa=
rtition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspe=
nded|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint|=
|01:35:04|5704|0:0|00:11:53|18:45:08|18:58:55|0:0|31143|ch3|460016|aiida-34=
545||||||||||8|1|nid01521||36542|normal|1|8|00:01:54|00:15:12|912|18:47:02|=
COMPLETED|18:45:08|00:00:00|00:00.168|00:30:00|00:01.752|22892|mounet|00:01=
.584|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint||00:11:53|713||00:11:53|18=
:47:02|18:58:55|0:0|||460016.batch|batch|99468K|nid01521|0|246524K|nid01521=
|0|00:00:00|nid01521|0|1|1|nid01521|1||||1|INVALID|INVALID||18:47:02|COMPLE=
TED|18:47:02|00:00:00|00:00.168||00:01.752|||00:01.584|\\n\\nstderr:\\n\\n\=
", \"raw_data\": [\"460016\", \"R\", \"None\", \"daint05\", \"mounet\", \"1=
\", \"8\", \"nid01521\", \"normal\", \"30:00\", \"11:33\", \"2014-10-27T18:=
47:02\", \"aiida-34545\"], \"annotation\": \"None\", \"requested_wallclock_=
time_seconds\": 1800}", "job_id": "460016", "scheduler_state": "DONE", "par=
ser": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresourc=
e_params": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpip=
rocs_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/3=
2/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88", "state": "FINISHED", "linkname_retr=
ieved": "retrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3"=
, "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2014-10-27T17=
:59:31.132833"}, "3223": {"remote_path": "/scratch/daint/mounet/aiida_run/7=
d/56/2527-22b8-4488-a9f7-7dd8ebc5decb"}, "1419": {"array|energy_accuracy": =
[2], "array|energy_xc": [2], "array|lattice_vectors_relax": [1, 3, 3], "arr=
ay|energy_threshold": [2], "array|energy_one_electron": [2], "array|energy_=
smearing": [2], "array|atomic_positions_relax": [1, 5, 3], "array|fermi_ene=
rgy": [2], "array|atomic_species_name": [5], "array|forces": [2, 5, 3], "ar=
ray|scf_iterations": [2], "array|energy_ewald": [2], "array|absolute_magnet=
ization": [2], "array|energy_hartree": [2], "array|energy": [2], "array|tot=
al_magnetization": [2], "array|total_force": [2], "array|stress": [2, 3, 3]=
}, "2632": {"cmdline": ["-nk", "8"]}}}
;
quoted-printable
40 aiida/metadata.json 8d14255a6837daee24c392f1729c8459
62d2c4483a043d9bb2d156d6ae1ff61480670f53 ? ?
'{"export_version": "0.2", "aiida_version": "0.8.0rc2", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}'
.
41 aiida/nodes/ . . ? ? . .
42 aiida/nodes/00/ . . ? ? . .
43 aiida/nodes/00/9c/ . . ? ? . .
44 aiida/nodes/00/9c/9483-a9fc-4981-b794-b37ac4495f35/ . . ? ? . .
45 aiida/nodes/00/9c/9483-a9fc-4981-b794-b37ac4495f35/path/ . . ? ? . .
46 aiida/nodes/00/9c/9483-a9fc-4981-b794-b37ac4495f35/path/kpoints.npy
47426752fc7106cba448f8daefdaa7cb b73556b1d63aa63da6daf1494d01ac3493902220 ? ?
;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn
OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
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KZs/Bra355Upmz8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL8GtrfnlSmbPwa2t+eVKZs/Bra355Up
mz8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL+DyMltMF+0
vwAAAAAAAAAABra355Upmz8DtrfnlSmrP4PIyW0wX7S/Bra355Upmz8DtrfnlSmrP4PIyW0wX7S/
A7a355Upqz+DyMltMF+0v4PIyW0wX7S/Bra355Upmz8DtrfnlSmrP4PIyW0wX7S/A7a355Upqz+D
yMltMF+0v4PIyW0wX7S/A7a355Upqz+DyMltMF+0v4PIyW0wX7S/g8jJbTBftL8=
;
base64
47 aiida/nodes/00/9c/9483-a9fc-4981-b794-b37ac4495f35/path/weights.npy
25385023346e5caf45e92181922d9948 05038add8388d9454937e6c04a0fb9b74cd1a9b1 ? ?
;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl
JzogKDIwLCksIH0gICAgICAgICAgIApoL6G9hPZyPxrHcRzHcZw/GsdxHMdxnD8Xx3Ecx3GMPxrH
cRzHcaw/HMdxHMdxvD8ax3Ecx3GsPxrHcRzHcaw/GsdxHMdxrD8Xx3Ecx3GMP2cvob2E9qI/HMdx
HMdxvD8ax3Ecx3GsPxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9qI/GsdxHMdxrD8ax3Ec
x3GcP2gvob2E9nI/
;
base64
48 aiida/nodes/08/ . . ? ? . .
49 aiida/nodes/08/c3/ . . ? ? . .
50 aiida/nodes/08/c3/46c0-2283-424f-bbdb-ecb242eb79e6/ . . ? ? . .
51 aiida/nodes/08/c3/46c0-2283-424f-bbdb-ecb242eb79e6/path/ . . ? ? . .
52 aiida/nodes/1c/ . . ? ? . .
53 aiida/nodes/1c/20/ . . ? ? . .
54 aiida/nodes/1c/20/cdc8-d090-4fa3-97fd-3db6df1cd985/ . . ? ? . .
55 aiida/nodes/1c/20/cdc8-d090-4fa3-97fd-3db6df1cd985/path/ . . ? ? . .
56 aiida/nodes/24/ . . ? ? . .
57 aiida/nodes/24/01/ . . ? ? . .
58 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . .
59 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . .
60 aiida/nodes/32/ . . ? ? . .
61 aiida/nodes/32/0d/ . . ? ? . .
62 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/ . . ? ? . .
63 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/path/ . . ? ? . .
64 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/ . . ? ? . .
65 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/.aiida/ . . ? ?
. .
66
aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/.aiida/calcinfo.json
cf64a5fb0f69bfb82833aef9a40ea385 cc903c7b2700dfcd3a7e8653600b37df5d25ddf1 ? ?
'{"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/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/cu_pbesol_v1.2.uspp.F.UPF", "./pseudo/cu_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_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": "320d7e6c-509b-4e7f-9eb5-c38f7ded5c88"}'
.
67
aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/.aiida/job_tmpl.json
8736552e3063f08378c68f9d708577f6 fc562d199e9495a88ef74fa1b2209835a9d6b709 ? ?
'{"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-34545", "stdin_name": null}'
.
68 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/_aiidasubmit.sh
bd9206fc8e4337ad190e74efe9f6154f 018ad434a92469e09ce62dd391daeabfb570a3d4 ? ?
;#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-34545"
#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'
;
.
69 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/aiida.in
df408f14976b6c54343b76ff9a6b24b5 d6f444b8bf8f9eb7ebedd3df0a1f8b6af970f713 ? ?
;&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
Cu 63.546 cu_pbesol_v1.2.uspp.F.UPF
O 15.9994 o_pbesol_v1.2.uspp.F.UPF
Ta 180.94788 ta_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cu 0.0000000000 0.0000000000 0.0000000000
Ta 1.9814222000 1.9814222000 1.9814222000
O 1.9814222000 1.9814222000 0.0000000000
O 1.9814222000 0.0000000000 1.9814222000
O 0.0000000000 1.9814222000 1.9814222000
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
3.9628444000 0.0000000000 0.0000000000
0.0000000000 3.9628444000 0.0000000000
0.0000000000 0.0000000000 3.9628444000
;
.
70 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/out/ . . ? ? .
.
71 aiida/nodes/32/0d/7e6c-509b-4e7f-9eb5-c38f7ded5c88/raw_input/pseudo/ . . ? ?
. .
72 aiida/nodes/36/ . . ? ? . .
73 aiida/nodes/36/cc/ . . ? ? . .
74 aiida/nodes/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/ . . ? ? . .
75 aiida/nodes/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/ . . ? ? . .
76
aiida/nodes/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/cu_pbesol_v1.2.uspp.F.UPF
9756a2ec9488b52ead7a8e4006543bdf 82211ce3ea7019d551c5f7a59258a05b916f4bf9 ? ?
;
Generated using Vanderbilt code, version 7 3 6
Author: kfg Generation date: 3 2 2014
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
1.45000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 3 0 2.00 0.00000000000 1.40000000000 -10.01984066000
3P 3 1 6.00 0.00000000000 1.55000000000 -6.88107574200
3D 3 2 8.00 0.00000000000 1.50000000000 -1.85277483900
4S 4 0 2.00 0.00000000000 1.40000000000 -1.13753027100
4P 4 1 0.00 0.00000000000 1.55000000000 -0.65159567400
0 Version Number
Cu Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PSX PSC PBEsol Exchange-Correlation functional
19.00000000000 Z valence
-401.80147575600 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
2 Max angular momentum component
867 Number of points in mesh
5 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 6.00
3D 2 8.00
4S 0 2.00
4P 1 0.00
0.00000000000E+00 1.46106238207E-06 2.94709958648E-06 4.45853852296E-06
5.99581339868E-06 7.55936584296E-06 9.14964503416E-06 1.07671078287E-05
1.24122188924E-05 1.40854508338E-05 1.57872843400E-05 1.75182083149E-05
1.92787200195E-05 2.10693252146E-05 2.28905383066E-05 2.47428824947E-05
2.66268899215E-05 2.85431018259E-05 3.04920686986E-05 3.24743504399E-05
3.44905165211E-05 3.65411461476E-05 3.86268284258E-05 4.07481625317E-05
4.29057578835E-05 4.51002343167E-05 4.73322222620E-05 4.96023629261E-05
5.19113084767E-05 5.42597222290E-05 5.66482788370E-05 5.90776644867E-05
6.15485770935E-05 6.40617265030E-05 6.66178346942E-05 6.92176359876E-05
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-6.04600178469E-01 -6.27644468559E-01 -6.51020280769E-01 -6.74663187956E-01
-6.98499013225E-01 -7.22443047030E-01 -7.46399253281E-01 -7.70259479636E-01
-7.93902680786E-01 -8.17194174632E-01 -8.39984948016E-01 -8.62111034789E-01
-8.83392994786E-01 -9.03635520316E-01 -9.22627209723E-01 -9.40140542776E-01
-9.55932106926E-01 -9.69743119016E-01 -9.81300300933E-01 -9.90317162723E-01
-9.96495760144E-01 -9.99528986522E-01 -9.99103470342E-01 -9.94903139671E-01
-9.86613521410E-01 -9.73926827886E-01 -9.56547882487E-01 -9.34200911890E-01
-9.06637219965E-01 -8.73643722874E-01 -8.35052292170E-01 -7.90749806182E-01
-7.40688748028E-01 -6.84898125898E-01 -6.23494400215E-01 -5.56692014709E-01
-4.84813011090E-01 -4.08295094868E-01 -3.27697381965E-01 -2.43702931898E-01
-1.57117034345E-01 -6.88601105894E-02 2.00460037978E-02 1.08499655488E-01
1.95350078422E-01 2.79438278627E-01 3.59648877349E-01 4.34973180826E-01
5.04582989123E-01 5.67913560802E-01 6.24752667859E-01 6.75330721449E-01
7.20404473616E-01 7.61323778134E-01 8.00067338609E-01 8.39229418314E-01
8.81935381542E-01 9.31660199251E-01 9.91921507472E-01 1.06581884666E+00
1.15539542212E+00 1.26081133459E+00 1.37934243738E+00 1.50426368968E+00
1.62374996226E+00 1.72004480047E+00 1.76932849099E+00 1.74298851049E+00
1.61139835600E+00 1.35188230046E+00 9.63512734837E-01 4.90705731389E-01
9.72194471248E-02 -5.43435356771E-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 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
9 Number of nonzero Dij
1 1 -6.32491891437E-01
1 2 -2.76212026805E+00
2 2 8.73514349034E+00
3 3 2.36698782234E+01
3 4 -3.56894289398E+01
4 4 5.18523952151E+01
5 5 2.13129541047E+02
5 6 -2.36553239967E+02
6 6 2.62113512346E+02
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.15000000000E+00
2 1.15000000000E+00
3 1.15000000000E+00
4 1.15000000000E+00
5 1.15000000000E+00
1 1 0 i j (l(j))
3.14658371086E-01 Q_int
0.00000000000E+00 6.82110063214E-12 2.77527843774E-11 6.35187561998E-11
1.14871728246E-10 1.82594489296E-10 2.67501012279E-10 3.70437601168E-10
4.92284078658E-10 6.33955016033E-10 7.96401006707E-10 9.80609984965E-10
1.18760859149E-09 1.41846358729E-09 1.67428331777E-09 1.95621922861E-09
2.26546743536E-09 2.60327034856E-09 2.97091835634E-09 3.36975156653E-09
3.80116161034E-09 4.26659350971E-09 4.76754761068E-09 5.30558158490E-09
5.88231250187E-09 6.49941897420E-09 7.15864337845E-09 7.86179415438E-09
8.61074818505E-09 9.40745326081E-09 1.02539306300E-08 1.11522776394E-08
1.21046704678E-08 1.31133669549E-08 1.41807095309E-08 1.53091282480E-08
1.65011439187E-08 1.77593713646E-08 1.90865227789E-08 2.04854112069E-08
2.19589541491E-08 2.35101772898E-08 2.51422183574E-08 2.68583311194E-08
2.86618895178E-08 3.05563919485E-08 3.25454656922E-08 3.46328714987E-08
3.68225083328E-08 3.91184182860E-08 4.15247916599E-08 4.40459722276E-08
4.66864626789E-08 4.94509302560E-08 5.23442125865E-08 5.53713237194E-08
5.85374603728E-08 6.18480083995E-08 6.53085494784E-08 6.89248680395E-08
7.27029584307E-08 7.66490323346E-08 8.07695264443E-08 8.50711104068E-08
8.95606950434E-08 9.42454408568E-08 9.91327668351E-08 1.04230359562E-07
1.09546182646E-07 1.15088486475E-07 1.20865818315E-07 1.26887032757E-07
1.33161302529E-07 1.39698129687E-07 1.46507357190E-07 1.53599180883E-07
1.60984161892E-07 1.68673239461E-07 1.76677744219E-07 1.85009411924E-07
1.93680397675E-07 2.02703290625E-07 2.12091129198E-07 2.21857416846E-07
2.32016138341E-07 2.42581776642E-07 2.53569330347E-07 2.64994331749E-07
2.76872865519E-07 2.89221588041E-07 3.02057747417E-07 3.15399204166E-07
3.29264452642E-07 3.43672643200E-07 3.58643605121E-07 3.74197870345E-07
3.90356698020E-07 4.07142099906E-07 4.24576866659E-07 4.42684595028E-07
4.61489715995E-07 4.81017523893E-07 5.01294206530E-07 5.22346876361E-07
5.44203602741E-07 5.66893445297E-07 5.90446488451E-07 6.14893877150E-07
6.40267853826E-07 6.66601796640E-07 6.93930259055E-07 7.22289010773E-07
7.51715080101E-07 7.82246797772E-07 8.13923842295E-07 8.46787286872E-07
8.80879647942E-07 9.16244935401E-07 9.52928704572E-07 9.90978109962E-07
1.03044196089E-06 1.07137077904E-06 1.11381685801E-06 1.15783432489E-06
1.20347920406E-06 1.25080948305E-06 1.29988518087E-06 1.35076841850E-06
1.40352349199E-06 1.45821694799E-06 1.51491766196E-06 1.57369691899E-06
1.63462849753E-06 1.69778875597E-06 1.76325672214E-06 1.83111418609E-06
1.90144579585E-06 1.97433915670E-06 2.04988493377E-06 2.12817695820E-06
2.20931233700E-06 2.29339156666E-06 2.38051865079E-06 2.47080122169E-06
2.56435066622E-06 2.66128225601E-06 2.76171528214E-06 2.86577319451E-06
2.97358374599E-06 3.08527914161E-06 3.20099619284E-06 3.32087647726E-06
3.44506650370E-06 3.57371788317E-06 3.70698750558E-06 3.84503772264E-06
3.98803653712E-06 4.13615779855E-06 4.28958140574E-06 4.44849351632E-06
4.61308676347E-06 4.78356048017E-06 4.96012093119E-06 5.14298155308E-06
5.33236320250E-06 5.52849441305E-06 5.73161166107E-06 5.94195964053E-06
6.15979154747E-06 6.38536937426E-06 6.61896421400E-06 6.86085657546E-06
7.11133670889E-06 7.37070494308E-06 7.63927203403E-06 7.91735952576E-06
8.20530012345E-06 8.50343807956E-06 8.81212959325E-06 9.13174322359E-06
9.46266031703E-06 9.80527544970E-06 1.01599968848E-05 1.05272470462E-05
1.09074630076E-05 1.13010969996E-05 1.17086169333E-05 1.21305069431E-05
1.25672679465E-05 1.30194182255E-05 1.34874940259E-05 1.39720501789E-05
1.44736607429E-05 1.49929196688E-05 1.55304414869E-05 1.60868620183E-05
1.66628391110E-05 1.72590534007E-05 1.78762090983E-05 1.85150348047E-05
1.91762843536E-05 1.98607376829E-05 2.05692017373E-05 2.13025114005E-05
2.20615304613E-05 2.28471526114E-05 2.36603024788E-05 2.45019366964E-05
2.53730450075E-05 2.62746514091E-05 2.72078153358E-05 2.81736328828E-05
2.91732380727E-05 3.02078041652E-05 3.12785450117E-05 3.23867164579E-05
3.35336177929E-05 3.47205932503E-05 3.59490335594E-05 3.72203775510E-05
3.85361138178E-05 3.98977824331E-05 4.13069767274E-05 4.27653451276E-05
4.42745930587E-05 4.58364849116E-05 4.74528460785E-05 4.91255650587E-05
5.08565956366E-05 5.26479591355E-05 5.45017467485E-05 5.64201219499E-05
5.84053229900E-05 6.04596654757E-05 6.25855450401E-05 6.47854401041E-05
6.70619147333E-05 6.94176215934E-05 7.18553050074E-05 7.43778041180E-05
7.69880561595E-05 7.96890998421E-05 8.24840788530E-05 8.53762454777E-05
8.83689643471E-05 9.14657163127E-05 9.46701024559E-05 9.79858482355E-05
1.01416807778E-04 1.04966968314E-04 1.08640454773E-04 1.12441534529E-04
1.16374622314E-04 1.20444285300E-04 1.24655248359E-04 1.29012399496E-04
1.33520795478E-04 1.38185667653E-04 1.43012427967E-04 1.48006675194E-04
1.53174201377E-04 1.58520998487E-04 1.64053265323E-04 1.69777414632E-04
1.75700080496E-04 1.81828125948E-04 1.88168650876E-04 1.94729000179E-04
2.01516772211E-04 2.08539827520E-04 2.15806297882E-04 2.23324595644E-04
2.31103423395E-04 2.39151783967E-04 2.47478990777E-04 2.56094678527E-04
2.65008814274E-04 2.74231708877E-04 2.83774028840E-04 2.93646808562E-04
3.03861463003E-04 3.14429800797E-04 3.25364037801E-04 3.36676811124E-04
3.48381193623E-04 3.60490708912E-04 3.73019346872E-04 3.85981579709E-04
3.99392378549E-04 4.13267230610E-04 4.27622156965E-04 4.42473730908E-04
4.57839096958E-04 4.73735990508E-04 4.90182758152E-04 5.07198378707E-04
5.24802484958E-04 5.43015386150E-04 5.61858091239E-04 5.81352332958E-04
6.01520592692E-04 6.22386126216E-04 6.43972990302E-04 6.66306070250E-04
6.89411108352E-04 7.13314733335E-04 7.38044490804E-04 7.63628874735E-04
7.90097360040E-04 8.17480436242E-04 8.45809642303E-04 8.75117602645E-04
9.05438064395E-04 9.36805935899E-04 9.69257326560E-04 1.00282958802E-03
1.03756135677E-03 1.07349259817E-03 1.11066465202E-03 1.14912027962E-03
1.18890371250E-03 1.23006070278E-03 1.27263857518E-03 1.31668628092E-03
1.36225445334E-03 1.40939546545E-03 1.45816348947E-03 1.50861455828E-03
1.56080662909E-03 1.61479964918E-03 1.67065562382E-03 1.72843868665E-03
1.78821517225E-03 1.85005369126E-03 1.91402520805E-03 1.98020312094E-03
2.04866334518E-03 2.11948439867E-03 2.19274749062E-03 2.26853661313E-03
2.34693863590E-03 2.42804340405E-03 2.51194383926E-03 2.59873604429E-03
2.68851941099E-03 2.78139673188E-03 2.87747431550E-03 2.97686210556E-03
3.07967380407E-03 3.18602699857E-03 3.29604329353E-03 3.40984844615E-03
3.52757250662E-03 3.64934996303E-03 3.77531989100E-03 3.90562610831E-03
4.04041733455E-03 4.17984735599E-03 4.32407519589E-03 4.47326529034E-03
4.62758766980E-03 4.78721814658E-03 4.95233850837E-03 5.12313671802E-03
5.29980711983E-03 5.48255065231E-03 5.67157506800E-03 5.86709516009E-03
6.06933299641E-03 6.27851816081E-03 6.49488800215E-03 6.71868789122E-03
6.95017148571E-03 7.18960100341E-03 7.43724750405E-03 7.69339117982E-03
7.95832165489E-03 8.23233829417E-03 8.51575052149E-03 8.80887814753E-03
9.11205170764E-03 9.42561280985E-03 9.74991449336E-03 1.00853215976E-02
1.04322111424E-02 1.07909727190E-02 1.11620088927E-02 1.15457356172E-02
1.19425826605E-02 1.23529940435E-02 1.27774284900E-02 1.32163598904E-02
1.36702777771E-02 1.41396878136E-02 1.46251122965E-02 1.51270906708E-02
1.56461800590E-02 1.61829558031E-02 1.67380120216E-02 1.73119621792E-02
1.79054396715E-02 1.85190984226E-02 1.91536134981E-02 1.98096817311E-02
2.04880223627E-02 2.11893776963E-02 2.19145137657E-02 2.26642210169E-02
2.34393150034E-02 2.42406370939E-02 2.50690551936E-02 2.59254644770E-02
2.68107881329E-02 2.77259781202E-02 2.86720159338E-02 2.96499133810E-02
3.06607133649E-02 3.17054906766E-02 3.27853527928E-02 3.39014406786E-02
3.50549295932E-02 3.62470298974E-02 3.74789878600E-02 3.87520864620E-02
4.00676461958E-02 4.14270258556E-02 4.28316233177E-02 4.42828763066E-02
4.57822631427E-02 4.73313034685E-02 4.89315589486E-02 5.05846339382E-02
5.22921761148E-02 5.40558770686E-02 5.58774728426E-02 5.77587444181E-02
5.97015181361E-02 6.17076660470E-02 6.37791061797E-02 6.59178027187E-02
6.81257660811E-02 7.04050528789E-02 7.27577657559E-02 7.51860530834E-02
7.76921085024E-02 8.02781702931E-02 8.29465205554E-02 8.56994841822E-02
8.85394276025E-02 9.14687572746E-02 9.44899179032E-02 9.76053903558E-02
1.00817689250E-01 1.04129360180E-01 1.07542976557E-01 1.11061136013E-01
1.14686456354E-01 1.18421570999E-01 1.22269123878E-01 1.26231763739E-01
1.30312137811E-01 1.34512884780E-01 1.38836627011E-01 1.43285961971E-01
1.47863452778E-01 1.52571617824E-01 1.57412919384E-01 1.62389751165E-01
1.67504424685E-01 1.72759154436E-01 1.78156041719E-01 1.83697057084E-01
1.89384021274E-01 1.95218584584E-01 2.01202204534E-01 2.07336121776E-01
2.13621334112E-01 2.20058568542E-01 2.26648251240E-01 2.33390475353E-01
2.40284966540E-01 2.47331046158E-01 2.54527591998E-01 2.61872996524E-01
2.69365122520E-01 2.77001256114E-01 2.84778057139E-01 2.92691506807E-01
3.00736852725E-01 3.08908551271E-01 3.17200207416E-01 3.25604512091E-01
3.34113177266E-01 3.42716868943E-01 3.51405138324E-01 3.60166351498E-01
3.68987618054E-01 3.77854719105E-01 3.86752035321E-01 3.95662475654E-01
4.04567407574E-01 4.13446589727E-01 4.22278108101E-01 4.31038316899E-01
4.39701785489E-01 4.48241252967E-01 4.56627592028E-01 4.64829784037E-01
4.72814907349E-01 4.80548141127E-01 4.87992787085E-01 4.95110311729E-01
5.01860411862E-01 5.08201106202E-01 5.14088856124E-01 5.19478718542E-01
5.24324534016E-01 5.28579153070E-01 5.32194703631E-01 5.35122902239E-01
5.37315411399E-01 5.38724244958E-01 5.39302222847E-01 5.39003475740E-01
5.37783999308E-01 5.35602256604E-01 5.32419825844E-01 5.28202089332E-01
5.22918957572E-01 5.16545620732E-01 5.09063317556E-01 5.00460109652E-01
4.90731646811E-01 4.79881906779E-01 4.67923890752E-01 4.54880253950E-01
4.40783849096E-01 4.25678159657E-01 4.09617599479E-01 3.92667656257E-01
3.74904858188E-01 3.56416546574E-01 3.37300442031E-01 3.17663998520E-01
2.97623547547E-01 2.77303244285E-01 2.56833837594E-01 2.36351295882E-01
2.15995329210E-01 1.95907852892E-01 1.76231436410E-01 1.57107770436E-01
1.38676160105E-01 1.21072010090E-01 1.04425202510E-01 8.88581796063E-02
7.44834304292E-02 6.13999520422E-02 4.96881308451E-02 3.94024084683E-02
3.05611322062E-02 2.31329452195E-02 1.70269078984E-02 1.21165057658E-02
8.27060859909E-03 5.35643436816E-03 3.24022236667E-03 1.78794045022E-03
8.66317968190E-04 3.44701083501E-04 9.83676319051E-05 1.42447491088E-05
2.75735590996E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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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3P 1 6.00 Wavefunction
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;
.
77 aiida/nodes/3b/ . . ? ? . .
78 aiida/nodes/3b/18/ . . ? ? . .
79 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . .
80 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . .
81
aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF
501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ?
;
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
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
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-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
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
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 9.00000000000E-01
2 9.00000000000E-01
3 9.00000000000E-01
4 9.00000000000E-01
5 9.00000000000E-01
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
-5.72629684751E-04 -5.93225417623E-04 -6.14546087401E-04 -6.36616915623E-04
-6.59463995406E-04 -6.83114321394E-04 -7.07595820728E-04 -7.32937385073E-04
-7.59168903739E-04 -7.86321297924E-04 -8.14426556126E-04 -8.43517770760E-04
-8.73629176020E-04 -9.04796187025E-04 -9.37055440300E-04 -9.70444835625E-04
-1.00500357930E-03 -1.04077222891E-03 -1.07779273954E-03 -1.11610851162E-03
-1.15576444037E-03 -1.19680696688E-03 -1.23928413097E-03 -1.28324562582E-03
-1.32874285439E-03 -1.37582898783E-03 -1.42455902579E-03 -1.47498985876E-03
-1.52718033258E-03 -1.58119131501E-03 -1.63708576460E-03 -1.69492880187E-03
-1.75478778281E-03 -1.81673237496E-03 -1.88083463587E-03 -1.94716909431E-03
-2.01581283412E-03 -2.08684558090E-03 -2.16034979150E-03 -2.23641074654E-03
-2.31511664601E-03 -2.39655870800E-03 -2.48083127066E-03 -2.56803189763E-03
-2.65826148681E-03 -2.75162438281E-03 -2.84822849303E-03 -2.94818540758E-03
-3.05161052308E-03 -3.15862317055E-03 -3.26934674740E-03 -3.38390885378E-03
-3.50244143327E-03 -3.62508091822E-03 -3.75196837965E-03 -3.88324968212E-03
-4.01907564343E-03 -4.15960219952E-03 -4.30499057461E-03 -4.45540745676E-03
-4.61102517895E-03 -4.77202190597E-03 -4.93858182713E-03 -5.11089535502E-03
-5.28915933057E-03 -5.47357723438E-03 -5.66435940470E-03 -5.86172326212E-03
-6.06589354116E-03 -6.27710252896E-03 -6.49559031130E-03 -6.72160502597E-03
-6.95540312392E-03 -7.19724963811E-03 -7.44741846055E-03 -7.70619262737E-03
-7.97386461245E-03 -8.25073662957E-03 -8.53712094336E-03 -8.83334018924E-03
-9.13972770250E-03 -9.45662785677E-03 -9.78439641204E-03 -1.01234008723E-02
-1.04740208532E-02 -1.08366484597E-02 -1.12116886741E-02 -1.15995597542E-02
-1.20006936422E-02 -1.24155363843E-02 -1.28445485611E-02 -1.32882057293E-02
-1.37469988733E-02 -1.42214348696E-02 -1.47120369613E-02 -1.52193452443E-02
-1.57439171649E-02 -1.62863280286E-02 -1.68471715202E-02 -1.74270602360E-02
-1.80266262260E-02 -1.86465215485E-02 -1.92874188353E-02 -1.99500118674E-02
-2.06350161624E-02 -2.13431695713E-02 -2.20752328865E-02 -2.28319904586E-02
-2.36142508233E-02 -2.44228473372E-02 -2.52586388216E-02 -2.61225102143E-02
-2.70153732286E-02 -2.79381670188E-02 -2.88918588500E-02 -2.98774447739E-02
-3.08959503072E-02 -3.19484311115E-02 -3.30359736756E-02 -3.41596959959E-02
-3.53207482549E-02 -3.65203134961E-02 -3.77596082924E-02 -3.90398834072E-02
-4.03624244442E-02 -4.17285524857E-02 -4.31396247140E-02 -4.45970350155E-02
-4.61022145625E-02 -4.76566323698E-02 -4.92617958233E-02 -5.09192511746E-02
-5.26305839990E-02 -5.43974196115E-02 -5.62214234358E-02 -5.81043013209E-02
-6.00477997987E-02 -6.20537062788E-02 -6.41238491698E-02 -6.62600979241E-02
-6.84643629954E-02 -7.07385957016E-02 -7.30847879860E-02 -7.55049720635E-02
-7.80012199465E-02 -8.05756428356E-02 -8.32303903667E-02 -8.59676497007E-02
-8.87896444439E-02 -9.16986333847E-02 -9.46969090327E-02 -9.77867959445E-02
-1.00970648821E-01 -1.04250850356E-01 -1.07629808824E-01 -1.11109955381E-01
-1.14693741059E-01 -1.18383633448E-01 -1.22182113011E-01 -1.26091669049E-01
-1.30114795254E-01 -1.34253984855E-01 -1.38511725304E-01 -1.42890492500E-01
-1.47392744499E-01 -1.52020914692E-01 -1.56777404422E-01 -1.61664574997E-01
-1.66684739077E-01 -1.71840151390E-01 -1.77132998756E-01 -1.82565389365E-01
-1.88139341288E-01 -1.93856770174E-01 -1.99719476105E-01 -2.05729129557E-01
-2.11887256442E-01 -2.18195222188E-01 -2.24654214823E-01 -2.31265227020E-01
-2.38029037078E-01 -2.44946188795E-01 -2.52016970214E-01 -2.59241391199E-01
-2.66619159835E-01 -2.74149657606E-01 -2.81831913361E-01 -2.89664576034E-01
-2.97645886129E-01 -3.05773645964E-01 -3.14045188684E-01 -3.22457346073E-01
-3.31006415182E-01 -3.39688123826E-01 -3.48497595005E-01 -3.57429310315E-01
-3.66477072446E-01 -3.75633966864E-01 -3.84892322815E-01 -3.94243673791E-01
-4.03678717638E-01 -4.13187276509E-01 -4.22758256882E-01 -4.32379609917E-01
-4.42038292434E-01 -4.51720228859E-01 -4.61410274487E-01 -4.71092180490E-01
-4.80748561114E-01 -4.90360863567E-01 -4.99909341136E-01 -5.09373030142E-01
-5.18729731362E-01 -5.27955996619E-01 -5.37027121297E-01 -5.45917143557E-01
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-6.12896630492E-01 -6.18288563691E-01 -6.23140102954E-01 -6.27413865213E-01
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-6.38803844771E-01 -6.38828545632E-01 -6.38020130652E-01 -6.36346157483E-01
-6.33776135074E-01 -6.30281888020E-01 -6.25837937916E-01 -6.20421899422E-01
-6.14014888165E-01 -6.06601937041E-01 -5.98172416856E-01 -5.88720456627E-01
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-5.26302667668E-01 -5.10909439941E-01 -4.94618393955E-01 -4.77474780935E-01
-4.59531311269E-01 -4.40848193141E-01 -4.21493089770E-01 -4.01540988639E-01
-3.81073977149E-01 -3.60180920439E-01 -3.38957038638E-01 -3.17503382443E-01
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-1.32670202799E-01 -1.15189193801E-01 -9.87277154741E-02 -8.33801890572E-02
-6.92303819394E-02 -5.63487909946E-02 -4.47895986848E-02 -3.45871758003E-02
-2.57521821646E-02 -1.82674643238E-02 -1.20842066920E-02 -7.11921707795E-03
-3.25490086702E-03 -3.44516297987E-04 1.77313113682E-03 3.24373377927E-03
4.16771343870E-03 4.63130868968E-03 4.71982919838E-03 4.51662453774E-03
4.10147824474E-03 3.54891223019E-03 2.92643095433E-03 2.29275690349E-03
1.69614507280E-03 1.17290745221E-03 7.46334214505E-04 4.26255073584E-04
2.09534416701E-04 8.18088812052E-05 2.07159491795E-05 6.52107517551E-07
-1.37569094523E-06 -1.64299123181E-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 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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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 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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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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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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
3.17385793861E+01 6.30796486572E+02 -4.60554807471E+03 1.62507590550E+04
-3.36229836859E+04 4.01355826545E+04 -2.53973105644E+04 6.58667096721E+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
3.44308804407E+02 1.36344008354E+03 -1.99814674871E+04 7.99351948655E+04
-1.64652300630E+05 1.88772492486E+05 -1.14214608701E+05 2.84533240700E+04
2S 0 2.00 Wavefunction
0.00000000000E+00 1.02024231014E-05 2.05792423840E-05 3.11334389073E-05
4.18680446861E-05 5.27861435631E-05 6.38908720948E-05 7.51854204526E-05
8.66730333393E-05 9.83570109213E-05 1.10240709776E-04 1.22327543858E-04
1.34620985477E-04 1.47124566296E-04 1.59841878350E-04 1.72776575072E-04
1.85932372345E-04 1.99313049570E-04 2.12922450752E-04 2.26764485602E-04
2.40843130664E-04 2.55162430452E-04 2.69726498619E-04 2.84539519131E-04
2.99605747475E-04 3.14929511878E-04 3.30515214551E-04 3.46367332955E-04
3.62490421088E-04 3.78889110789E-04 3.95568113072E-04 4.12532219479E-04
4.29786303455E-04 4.47335321752E-04 4.65184315846E-04 4.83338413392E-04
5.01802829694E-04 5.20582869201E-04 5.39683927036E-04 5.59111490542E-04
5.78871140859E-04 5.98968554529E-04 6.19409505124E-04 6.40199864907E-04
6.61345606517E-04 6.82852804685E-04 7.04727637980E-04 7.26976390586E-04
7.49605454100E-04 7.72621329377E-04 7.96030628390E-04 8.19840076135E-04
8.44056512558E-04 8.68686894523E-04 8.93738297812E-04 9.19217919151E-04
9.45133078284E-04 9.71491220073E-04 9.98299916636E-04 1.02556686952E-03
1.05329991193E-03 1.08150701094E-03 1.11019626983E-03 1.13937593037E-03
1.16905437524E-03 1.19924013036E-03 1.22994186743E-03 1.26116840634E-03
1.29292871776E-03 1.32523192569E-03 1.35808731008E-03 1.39150430953E-03
1.42549252392E-03 1.46006171728E-03 1.49522182049E-03 1.53098293420E-03
1.56735533170E-03 1.60434946189E-03 1.64197595227E-03 1.68024561197E-03
1.71916943491E-03 1.75875860291E-03 1.79902448892E-03 1.83997866027E-03
1.88163288203E-03 1.92399912034E-03 1.96708954591E-03 2.01091653743E-03
2.05549268520E-03 2.10083079471E-03 2.14694389035E-03 2.19384521908E-03
2.24154825432E-03 2.29006669977E-03 2.33941449334E-03 2.38960581120E-03
2.44065507180E-03 2.49257694002E-03 2.54538633141E-03 2.59909841646E-03
2.65372862492E-03 2.70929265030E-03 2.76580645432E-03 2.82328627150E-03
2.88174861386E-03 2.94121027561E-03 3.00168833801E-03 3.06320017427E-03
3.12576345452E-03 3.18939615088E-03 3.25411654265E-03 3.31994322154E-03
3.38689509700E-03 3.45499140168E-03 3.52425169690E-03 3.59469587831E-03
3.66634418159E-03 3.73921718824E-03 3.81333583152E-03 3.88872140243E-03
3.96539555585E-03 4.04338031672E-03 4.12269808640E-03 4.20337164906E-03
4.28542417825E-03 4.36887924355E-03 4.45376081731E-03 4.54009328156E-03
4.62790143497E-03 4.71721050000E-03 4.80804613013E-03 4.90043441720E-03
4.99440189893E-03 5.08997556650E-03 5.18718287232E-03 5.28605173789E-03
5.38661056182E-03 5.48888822795E-03 5.59291411368E-03 5.69871809836E-03
5.80633057187E-03 5.91578244335E-03 6.02710515003E-03 6.14033066629E-03
6.25549151277E-03 6.37262076575E-03 6.49175206662E-03 6.61291963149E-03
6.73615826104E-03 6.86150335046E-03 6.98899089962E-03 7.11865752340E-03
7.25054046213E-03 7.38467759231E-03 7.52110743744E-03 7.65986917905E-03
7.80100266795E-03 7.94454843563E-03 8.09054770586E-03 8.23904240648E-03
8.39007518147E-03 8.54368940309E-03 8.69992918432E-03 8.85883939149E-03
9.02046565714E-03 9.18485439303E-03 9.35205280345E-03 9.52210889874E-03
9.69507150899E-03 9.87099029800E-03 1.00499157775E-02 1.02318993217E-02
1.04169931817E-02 1.06052505006E-02 1.07967253289E-02 1.09914726394E-02
1.11895483435E-02 1.13910093066E-02 1.15959133650E-02 1.18043193416E-02
1.20162870635E-02 1.22318773784E-02 1.24511521725E-02 1.26741743877E-02
1.29010080399E-02 1.31317182369E-02 1.33663711974E-02 1.36050342695E-02
1.38477759499E-02 1.40946659036E-02 1.43457749837E-02 1.46011752512E-02
1.48609399962E-02 1.51251437579E-02 1.53938623466E-02 1.56671728646E-02
1.59451537285E-02 1.62278846911E-02 1.65154468645E-02 1.68079227428E-02
1.71053962254E-02 1.74079526412E-02 1.77156787723E-02 1.80286628788E-02
1.83469947238E-02 1.86707655989E-02 1.90000683495E-02 1.93349974018E-02
1.96756487888E-02 2.00221201777E-02 2.03745108975E-02 2.07329219667E-02
2.10974561224E-02 2.14682178482E-02 2.18453134046E-02 2.22288508582E-02
2.26189401125E-02 2.30156929383E-02 2.34192230055E-02 2.38296459144E-02
2.42470792288E-02 2.46716425080E-02 2.51034573411E-02 2.55426473801E-02
2.59893383751E-02 2.64436582087E-02 2.69057369321E-02 2.73757068011E-02
2.78537023124E-02 2.83398602416E-02 2.88343196806E-02 2.93372220761E-02
2.98487112688E-02 3.03689335331E-02 3.08980376171E-02 3.14361747840E-02
3.19834988531E-02 3.25401662424E-02 3.31063360110E-02 3.36821699031E-02
3.42678323913E-02 3.48634907224E-02 3.54693149619E-02 3.60854780407E-02
3.67121558016E-02 3.73495270469E-02 3.79977735866E-02 3.86570802870E-02
3.93276351209E-02 4.00096292169E-02 4.07032569114E-02 4.14087157997E-02
4.21262067884E-02 4.28559341490E-02 4.35981055714E-02 4.43529322185E-02
4.51206287819E-02 4.59014135376E-02 4.66955084031E-02 4.75031389946E-02
4.83245346858E-02 4.91599286667E-02 5.00095580030E-02 5.08736636974E-02
5.17524907503E-02 5.26462882219E-02 5.35553092949E-02 5.44798113381E-02
5.54200559705E-02 5.63763091259E-02 5.73488411190E-02 5.83379267111E-02
5.93438451777E-02 6.03668803754E-02 6.14073208108E-02 6.24654597092E-02
6.35415950842E-02 6.46360298078E-02 6.57490716813E-02 6.68810335067E-02
6.80322331584E-02 6.92029936560E-02 7.03936432366E-02 7.16045154290E-02
7.28359491268E-02 7.40882886631E-02 7.53618838849E-02 7.66570902282E-02
7.79742687929E-02 7.93137864185E-02 8.06760157594E-02 8.20613353613E-02
8.34701297361E-02 8.49027894385E-02 8.63597111413E-02 8.78412977114E-02
8.93479582847E-02 9.08801083420E-02 9.24381697831E-02 9.40225710015E-02
9.56337469582E-02 9.72721392547E-02 9.89381962051E-02 1.00632372908E-01
1.02355131318E-01 1.04106940311E-01 1.05888275757E-01 1.07699620586E-01
1.09541464850E-01 1.11414305788E-01 1.13318647888E-01 1.15255002948E-01
1.17223890127E-01 1.19225836006E-01 1.21261374638E-01 1.23331047592E-01
1.25435404006E-01 1.27575000626E-01 1.29750401841E-01 1.31962179724E-01
1.34210914056E-01 1.36497192357E-01 1.38821609901E-01 1.41184769736E-01
1.43587282689E-01 1.46029767375E-01 1.48512850187E-01 1.51037165292E-01
1.53603354611E-01 1.56212067792E-01 1.58863962180E-01 1.61559702772E-01
1.64299962163E-01 1.67085420489E-01 1.69916765348E-01 1.72794691722E-01
1.75719901873E-01 1.78693105242E-01 1.81715018320E-01 1.84786364514E-01
1.87907873995E-01 1.91080283530E-01 1.94304336294E-01 1.97580781672E-01
2.00910375033E-01 2.04293877490E-01 2.07732055637E-01 2.11225681265E-01
2.14775531051E-01 2.18382386230E-01 2.22047032229E-01 2.25770258287E-01
2.29552857036E-01 2.33395624057E-01 2.37299357403E-01 2.41264857088E-01
2.45292924539E-01 2.49384362017E-01 2.53539971990E-01 2.57760556477E-01
2.62046916336E-01 2.66399850516E-01 2.70820155262E-01 2.75308623263E-01
2.79866042759E-01 2.84493196586E-01 2.89190861164E-01 2.93959805432E-01
2.98800789718E-01 3.03714564538E-01 3.08701869337E-01 3.13763431155E-01
3.18899963214E-01 3.24112163438E-01 3.29400712884E-01 3.34766274094E-01
3.40209489354E-01 3.45730978869E-01 3.51331338839E-01 3.57011139434E-01
3.62770922674E-01 3.68611200194E-01 3.74532450904E-01 3.80535118532E-01
3.86619609047E-01 3.92786287962E-01 3.99035477503E-01 4.05367453654E-01
4.11782443058E-01 4.18280619782E-01 4.24862101931E-01 4.31526948118E-01
4.38275153774E-01 4.45106647300E-01 4.52021286059E-01 4.59018852195E-01
4.66099048284E-01 4.73261492801E-01 4.80505715421E-01 4.87831152121E-01
4.95237140104E-01 5.02722912526E-01 5.10287593036E-01 5.17930190115E-01
5.25649591219E-01 5.33444556718E-01 5.41313713642E-01 5.49255549215E-01
5.57268404199E-01 5.65350466031E-01 5.73499761760E-01 5.81714150795E-01
5.89991317456E-01 5.98328763343E-01 6.06723799521E-01 6.15173538539E-01
6.23674886275E-01 6.32224533648E-01 6.40818948173E-01 6.49454365409E-01
6.58126780291E-01 6.66831938388E-01 6.75565327092E-01 6.84322166773E-01
6.93097401937E-01 7.01885692400E-01 7.10681404534E-01 7.19478602620E-01
7.28271040349E-01 7.37052152533E-01 7.45815047069E-01 7.54552497231E-01
7.63256934351E-01 7.71920440966E-01 7.80534744509E-01 7.89091211648E-01
7.97580843350E-01 8.05994270787E-01 8.14321752201E-01 8.22553170841E-01
8.30678034106E-01 8.38685474042E-01 8.46564249322E-01 8.54302748886E-01
8.61888997387E-01 8.69310662620E-01 8.76555065099E-01 8.83609189966E-01
8.90459701395E-01 8.97092959671E-01 9.03495041097E-01 9.09651760881E-01
9.15548699139E-01 9.21171230109E-01 9.26504554649E-01 9.31533736059E-01
9.36243739184E-01 9.40619472734E-01 9.44645834652E-01 9.48307760297E-01
9.51590273105E-01 9.54478537308E-01 9.56957912181E-01 9.59014007183E-01
9.60632737273E-01 9.61800377627E-01 9.62503616921E-01 9.62729608391E-01
9.62466017964E-01 9.61701068956E-01 9.60423583199E-01 9.58623018938E-01
9.56289506621E-01 9.53413884677E-01 9.49987738692E-01 9.46003448982E-01
9.41454253491E-01 9.36334335065E-01 9.30638944376E-01 9.24364571734E-01
9.17509182259E-01 9.10072528495E-01 9.02056551217E-01 8.93465870864E-01
8.84308355702E-01 8.74595723968E-01 8.64344089352E-01 8.53574282989E-01
8.42311667214E-01 8.30584978066E-01 8.18423474359E-01 8.05852336138E-01
7.92893592808E-01 7.79569443915E-01 7.65902487306E-01 7.51915660221E-01
7.37632185324E-01 7.23075516340E-01 7.08269284054E-01 6.93237242279E-01
6.78003214436E-01 6.62591040439E-01 6.47024524401E-01 6.31327382967E-01
6.15523194637E-01 5.99635349991E-01 5.83687003060E-01 5.67701023828E-01
5.51699951996E-01 5.35705952073E-01 5.19740769813E-01 5.03825690140E-01
4.87981496463E-01 4.72228431616E-01 4.56586160210E-01 4.41073732714E-01
4.25709550965E-01 4.10511335504E-01 3.95496094362E-01 3.80680093771E-01
3.66078830393E-01 3.51707005598E-01 3.37578501385E-01 3.23706358529E-01
3.10102756586E-01 2.96778996368E-01 2.83745484563E-01 2.71011721154E-01
2.58586289332E-01 2.46476848579E-01 2.34690130623E-01 2.23231938918E-01
2.12107151343E-01 2.01319726701E-01 1.90872714664E-01 1.80768269655E-01
1.71007668230E-01 1.61591330310E-01 1.52518843774E-01 1.43788992588E-01
1.35399787923E-01 1.27348502302E-01 1.19631706167E-01 1.12245306810E-01
1.05184589033E-01 9.84442573962E-02 9.20184794538E-02 8.59009297940E-02
8.00848343226E-02 7.45630146156E-02 6.93279318512E-02 6.43717301722E-02
5.96862790802E-02 5.52632147574E-02 5.10939800133E-02 4.71698628059E-02
4.34820331274E-02 4.00215782554E-02 3.67795362427E-02 3.37469276870E-02
3.09147857179E-02 2.82741842689E-02 2.58162646139E-02 2.35322602443E-02
2.14135200866E-02 1.94515301298E-02 1.76379334665E-02 1.59645487974E-02
1.44233873997E-02 1.30066685861E-02 1.17068336473E-02 1.05165582884E-02
9.42876354787E-03 8.43662520288E-03 7.53358165179E-03 6.71334028331E-03
5.96988233483E-03 5.29746626206E-03 4.69062964258E-03 4.14418965431E-03
3.65324217441E-03 3.21315956078E-03 2.81958718449E-03 2.46843879483E-03
2.15589080456E-03 1.87837559257E-03 1.63257392505E-03 1.41540660197E-03
1.22402543711E-03 1.05580368150E-03 9.08325998965E-04 7.79378100768E-04
6.66936142512E-04 5.69155982142E-04 4.84362392025E-04 4.11038311756E-04
3.47814221090E-04 2.93457704853E-04 2.46863273632E-04 2.07042495980E-04
1.73114489676E-04 1.44296811523E-04 1.19896777330E-04 9.93032362362E-05
8.19788163717E-05 6.74526522883E-05 5.53135984416E-05 4.52039275166E-05
3.68135074472E-05 2.98744466720E-05 2.41561934620E-05 1.94610720569E-05
1.56202358225E-05 1.24900156793E-05 9.94864060039E-06 7.89330601038E-06
6.23756538025E-06 4.90902016525E-06 3.84728341865E-06 3.00219288537E-06
2.33225008129E-06 1.80326272596E-06 1.38716881848E-06 1.06102235929E-06
8.06120269149E-07 6.07252644334E-07 4.52058520410E-07 3.30469958620E-07
2.34227390603E-07 1.56448602622E-07 9.12322095280E-08 3.32734842530E-08
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
2P 1 4.00 Wavefunction
0.00000000000E+00 6.32364069880E-11 2.57287857551E-10 5.88863606330E-10
1.06494182491E-09 1.69277951639E-09 2.47992278278E-09 3.43421745756E-09
4.56382011624E-09 5.87720947810E-09 7.38319821277E-09 9.09094516591E-09
1.10099680185E-08 1.31501563952E-08 1.55217854366E-08 1.81355298534E-08
2.10024784770E-08 2.41341493256E-08 2.75425052030E-08 3.12399698495E-08
3.52394446626E-08 3.95543260091E-08 4.41985231488E-08 4.91864767894E-08
5.45331782981E-08 6.02541895889E-08 6.63656637122E-08 7.28843661694E-08
7.98276969789E-08 8.72137135181E-08 9.50611541711E-08 1.03389462807E-07
1.12218814119E-07 1.21570139857E-07 1.31465155980E-07 1.41926390764E-07
1.52977213894E-07 1.64641866583E-07 1.76945492746E-07 1.89914171266E-07
2.03574949392E-07 2.17955877315E-07 2.33086043949E-07 2.48995613966E-07
2.65715866138E-07 2.83279233008E-07 3.01719341966E-07 3.21071057751E-07
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7.92847710652E-05 8.23482747180E-05 8.55237127424E-05 8.88150524865E-05
9.22263999432E-05 9.57620045631E-05 9.94262642334E-05 1.03223730429E-04
1.07159113544E-04 1.11237288403E-04 1.15463299969E-04 1.19842369242E-04
1.24379899370E-04 1.29081481964E-04 1.33952903633E-04 1.39000152750E-04
1.44229426444E-04 1.49647137842E-04 1.55259923556E-04 1.61074651429E-04
1.67098428553E-04 1.73338609563E-04 1.79802805212E-04 1.86498891251E-04
1.93435017610E-04 2.00619617901E-04 2.08061419247E-04 2.15769452450E-04
2.23753062512E-04 2.32021919522E-04 2.40586029916E-04 2.49455748127E-04
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7.87320487806E-07 5.84656777746E-07 4.31986844492E-07 3.17558384141E-07
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3.00889518926E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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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 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
;
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82 aiida/nodes/3c/ . . ? ? . .
83 aiida/nodes/3c/78/ . . ? ? . .
84 aiida/nodes/3c/78/cb93-6a87-45a9-964a-76e8cc05dcaa/ . . ? ? . .
85 aiida/nodes/3c/78/cb93-6a87-45a9-964a-76e8cc05dcaa/path/ . . ? ? . .
86 aiida/nodes/3d/ . . ? ? . .
87 aiida/nodes/3d/2d/ . . ? ? . .
88 aiida/nodes/3d/2d/58eb-4e87-415d-b431-a6c78603adb5/ . . ? ? . .
89 aiida/nodes/3d/2d/58eb-4e87-415d-b431-a6c78603adb5/path/ . . ? ? . .
90 aiida/nodes/43/ . . ? ? . .
91 aiida/nodes/43/3d/ . . ? ? . .
92 aiida/nodes/43/3d/36c1-b900-43c2-9acb-ce3dc192e6cb/ . . ? ? . .
93 aiida/nodes/43/3d/36c1-b900-43c2-9acb-ce3dc192e6cb/path/ . . ? ? . .
94
aiida/nodes/43/3d/36c1-b900-43c2-9acb-ce3dc192e6cb/path/_scheduler-stderr.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
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95
aiida/nodes/43/3d/36c1-b900-43c2-9acb-ce3dc192e6cb/path/_scheduler-stdout.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
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96 aiida/nodes/43/3d/36c1-b900-43c2-9acb-ce3dc192e6cb/path/aiida.out
6b4018f4ac16ecc0170cfb05ffb3e7bb 43733ca7b251f2c2ce981f41725a6c9a3a55c8aa ? ?
;
Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:47: 7
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 2693 1085 325 104295 26193 4337
bravais-lattice index = 0
lattice parameter (alat) = 7.4887 a.u.
unit-cell volume = 419.9694 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.488691 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 104295 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 26193 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.52 Mb ( 3328, 30)
NL pseudopotentials 4.16 Mb ( 3328, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.80 Mb ( 104295)
G-vector shells 0.80 Mb ( 104295)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.09 Mb ( 3328, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.093983
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.590E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 13.3 secs
per-process dynamical memory: 76.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 9.726E-02 0.000E+00
total cpu time spent up to now is 19.6 secs
total energy = -641.54132277 Ry
Harris-Foulkes estimate = -642.58538019 Ry
estimated scf accuracy < 1.33288698 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 4.0
negative rho (up, down): 9.776E-02 0.000E+00
total cpu time spent up to now is 26.3 secs
total energy = -638.49253800 Ry
Harris-Foulkes estimate = -643.28911504 Ry
estimated scf accuracy < 22.85596126 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 3.5
negative rho (up, down): 9.814E-02 0.000E+00
total cpu time spent up to now is 32.8 secs
total energy = -642.05874835 Ry
Harris-Foulkes estimate = -642.70460859 Ry
estimated scf accuracy < 2.25835964 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 2.1
negative rho (up, down): 9.903E-02 0.000E+00
total cpu time spent up to now is 39.2 secs
total energy = -642.19907350 Ry
Harris-Foulkes estimate = -642.29689965 Ry
estimated scf accuracy < 0.44001727 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.80E-04, avg # of iterations = 1.7
negative rho (up, down): 9.921E-02 0.000E+00
total cpu time spent up to now is 45.4 secs
total energy = -642.19672059 Ry
Harris-Foulkes estimate = -642.21671312 Ry
estimated scf accuracy < 0.17491571 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-04, avg # of iterations = 1.9
negative rho (up, down): 9.933E-02 0.000E+00
total cpu time spent up to now is 51.6 secs
total energy = -642.18301235 Ry
Harris-Foulkes estimate = -642.20125727 Ry
estimated scf accuracy < 0.10698350 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-04, avg # of iterations = 1.5
negative rho (up, down): 9.953E-02 0.000E+00
total cpu time spent up to now is 57.8 secs
total energy = -642.16608365 Ry
Harris-Foulkes estimate = -642.18512563 Ry
estimated scf accuracy < 0.05422031 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-04, avg # of iterations = 2.9
negative rho (up, down): 9.962E-02 0.000E+00
total cpu time spent up to now is 64.2 secs
total energy = -642.17002774 Ry
Harris-Foulkes estimate = -642.17179891 Ry
estimated scf accuracy < 0.00402891 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.06E-06, avg # of iterations = 3.5
negative rho (up, down): 9.959E-02 0.000E+00
total cpu time spent up to now is 70.7 secs
total energy = -642.17097683 Ry
Harris-Foulkes estimate = -642.17098834 Ry
estimated scf accuracy < 0.00006461 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 2.6
negative rho (up, down): 9.955E-02 0.000E+00
total cpu time spent up to now is 77.1 secs
total energy = -642.17093994 Ry
Harris-Foulkes estimate = -642.17099784 Ry
estimated scf accuracy < 0.00010942 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 83.5 secs
total energy = -642.17096749 Ry
Harris-Foulkes estimate = -642.17097974 Ry
estimated scf accuracy < 0.00002832 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.66E-08, avg # of iterations = 3.3
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 89.9 secs
total energy = -642.17097297 Ry
Harris-Foulkes estimate = -642.17097340 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 96.3 secs
total energy = -642.17097322 Ry
Harris-Foulkes estimate = -642.17097331 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.72E-10, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 102.6 secs
total energy = -642.17097326 Ry
Harris-Foulkes estimate = -642.17097326 Ry
estimated scf accuracy < 2.2E-09 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.46E-12, avg # of iterations = 2.9
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 109.1 secs
total energy = -642.17097326 Ry
Harris-Foulkes estimate = -642.17097326 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-12, avg # of iterations = 1.9
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 115.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev):
-99.8034 -58.7878 -57.4238 -57.4238 -57.4238 -25.3223 -25.3223 -25.3223
-9.0080 -8.1678 -8.1678 5.8186 5.8186 5.8186 7.5576 7.5576
7.5576 7.8338 7.8338 7.8338 9.3064 9.3064 9.3064 9.3336
9.3336 10.0853 11.1863 11.1863 11.1863 15.6635
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8849 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3279 PWs) bands (ev):
-99.8034 -58.7877 -57.4238 -57.4238 -57.4238 -25.3463 -25.3213 -25.3213
-8.8922 -8.1618 -8.0038 5.2494 5.8023 5.8023 6.8449 7.0997
7.0997 7.3647 7.7622 7.7622 9.3436 9.3795 9.4789 9.5175
9.5175 10.7483 11.1546 11.8720 11.8720 15.6717
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0124 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3306 PWs) bands (ev):
-99.8034 -58.7876 -57.4239 -57.4238 -57.4238 -25.3936 -25.3193 -25.3193
-8.7413 -8.1496 -7.5329 3.8278 5.7595 5.7595 5.8368 6.4581
6.4581 7.0483 7.7127 7.7127 9.4226 9.4727 9.7006 9.7597
9.7597 11.0864 12.0620 13.1402 13.1402 15.9739
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9981
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.4170 -25.3183 -25.3183
-8.6931 -8.1435 -7.2283 3.0523 5.5408 5.7256 5.7256 6.2242
6.2242 6.9116 7.6936 7.6936 9.4650 9.5202 9.7902 9.8578
9.8578 11.0494 13.1144 13.7625 13.7625 14.7612
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9914
0.9914 0.0001 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3279 PWs) bands (ev):
-99.8034 -58.7876 -57.4238 -57.4238 -57.4238 -25.3454 -25.3450 -25.3203
-8.7628 -8.0611 -7.9475 5.0622 5.3645 5.7865 6.1743 6.8552
7.0153 7.1229 7.5256 7.6590 9.3834 9.4445 9.4678 9.5821
9.6615 11.1276 11.8211 11.9001 12.4904 16.1242
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999
0.9997 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.3333 ( 3306 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.3925 -25.3431 -25.3183
-8.6042 -8.0101 -7.5213 3.8319 4.8103 5.5963 5.7458 6.3295
6.4533 7.1110 7.4055 7.6007 9.4797 9.5165 9.6192 9.7394
9.7569 11.8345 12.1979 13.1482 13.5756 16.0628
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9986
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3312 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.4158 -25.3421 -25.3173
-8.5580 -8.0004 -7.2172 3.0574 4.5542 5.5567 5.7125 6.1151
6.2453 7.1161 7.3829 7.5083 9.5372 9.5414 9.7475 9.7496
9.8174 11.8231 13.0221 13.7773 14.1114 15.2131
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984
0.9952 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3289 PWs) bands (ev):
-99.8034 -58.7874 -57.4239 -57.4238 -57.4238 -25.3904 -25.3901 -25.3162
-8.4632 -7.5731 -7.4588 3.7935 3.8781 4.1328 5.7146 5.9975
6.5758 6.6926 7.1267 8.1354 9.4811 9.6665 9.6712 9.6747
9.7452 12.6989 13.1071 13.2118 14.3557 16.3267
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3302 PWs) bands (ev):
-99.8034 -58.7874 -57.4239 -57.4238 -57.4238 -25.4135 -25.3891 -25.3152
-8.4289 -7.5080 -7.1946 3.0668 3.7354 3.8970 5.6872 5.8322
6.4842 6.7047 7.0640 8.2489 9.5517 9.5768 9.7012 9.7324
9.7917 13.0705 13.1659 13.8105 14.7913 16.0691
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.9988
0.9968 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3276 PWs) bands (ev):
-99.8034 -58.7873 -57.4239 -57.4239 -57.4238 -25.4124 -25.4124 -25.3142
-8.3993 -7.1832 -7.1832 3.0304 3.1122 3.4406 5.6748 5.6748
6.5843 6.5843 6.9829 8.4634 9.5081 9.5342 9.7726 9.7850
9.7850 13.1699 13.8294 13.8294 15.2697 16.7353
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9971
0.9971 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3278 PWs) bands (ev):
-99.8034 -58.7876 -57.4238 -57.4238 -57.4238 -25.3445 -25.3440 -25.3440
-8.6022 -7.9412 -7.9412 4.9181 5.3259 5.3259 6.1593 6.1593
6.2552 7.4022 7.4022 7.8044 9.4026 9.4026 9.4872 9.7195
9.7195 11.2053 12.4274 12.4274 12.6206 17.2411
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990
0.9990 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3302 PWs) bands (ev):
-99.8034 -58.7875 -57.4239 -57.4238 -57.4238 -25.3914 -25.3423 -25.3419
-8.4081 -7.9284 -7.5108 3.8378 4.6912 5.1094 5.4492 5.6909
6.2651 7.2149 7.4251 7.7830 9.4742 9.5554 9.5629 9.7232
9.8246 11.9943 12.5704 13.5236 13.5857 16.4637
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3316 PWs) bands (ev):
-99.8034 -58.7874 -57.4239 -57.4238 -57.4238 -25.4147 -25.3412 -25.3409
-8.3571 -7.9220 -7.2069 3.0632 4.4360 4.9315 5.3855 5.6181
6.3050 7.0766 7.4324 7.6915 9.5123 9.6443 9.6892 9.7092
9.8112 12.2886 12.8984 14.0546 14.1127 15.7065
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9994 0.9992
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3277 PWs) bands (ev):
-99.8034 -58.7874 -57.4238 -57.4238 -57.4238 -25.3893 -25.3890 -25.3400
-8.1972 -7.5569 -7.4517 3.8158 3.8837 4.1790 4.9639 5.1786
5.8785 7.3939 7.4509 8.1792 9.4883 9.5766 9.5793 9.7687
9.7972 12.5003 13.4472 13.5079 14.2900 16.6711
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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 0.9978
0.9965 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3294 PWs) bands (ev):
-99.8034 -58.7873 -57.4239 -57.4238 -57.4238 -25.4124 -25.3880 -25.3390
-8.1574 -7.4980 -7.1860 3.0739 3.8037 3.9066 4.8338 5.0905
5.8745 7.3690 7.4535 8.2835 9.5440 9.5621 9.6607 9.7566
9.7627 12.7475 13.3998 14.0316 14.7594 16.5691
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9982
0.9980 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev):
-99.8034 -58.7873 -57.4239 -57.4239 -57.4238 -25.4113 -25.4113 -25.3379
-8.1239 -7.1755 -7.1755 3.0419 3.1159 3.5230 4.8673 4.8673
5.8500 7.4266 7.4266 8.5005 9.4912 9.5489 9.7308 9.7481
9.7481 12.6591 14.0324 14.0324 15.2514 17.0713
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9984
0.9984 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3295 PWs) bands (ev):
-99.8034 -58.7873 -57.4238 -57.4238 -57.4238 -25.3873 -25.3868 -25.3868
-7.6868 -7.4374 -7.4374 3.8414 3.9005 3.9005 4.2234 4.3999
4.3999 7.9631 7.9631 8.3390 9.5137 9.5137 9.5153 9.7731
9.7731 12.3054 13.9565 14.3138 14.3138 16.9141
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976
0.9976 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3312 PWs) bands (ev):
-99.8034 -58.7872 -57.4239 -57.4238 -57.4238 -25.4102 -25.3860 -25.3857
-7.5959 -7.4301 -7.1687 3.0876 3.8877 3.9265 3.9347 4.0994
4.4003 8.0682 8.1252 8.4197 9.5153 9.5293 9.6084 9.6492
9.7322 12.1208 14.1760 14.6003 14.8396 17.3596
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997
0.9988 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3292 PWs) bands (ev):
-99.8034 -58.7872 -57.4239 -57.4239 -57.4238 -25.4090 -25.4090 -25.3848
-7.5064 -7.1600 -7.1600 3.0643 3.1233 3.6997 3.9626 4.0798
4.0798 8.2777 8.2777 8.5834 9.4571 9.5757 9.5925 9.5925
9.6386 11.8056 14.7208 14.7208 15.2340 17.8500
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev):
-99.8034 -58.7871 -57.4239 -57.4239 -57.4239 -25.4079 -25.4079 -25.4079
-7.1521 -7.1521 -7.1521 3.0477 3.1270 3.1270 3.7950 3.7950
3.7950 8.6308 8.6308 8.6308 9.4398 9.4398 9.4398 9.5866
9.5866 11.4304 15.2287 15.2287 15.2287 18.5064
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.3162 ev
! total energy = -642.17097326 Ry
Harris-Foulkes estimate = -642.17097326 Ry
estimated scf accuracy < 5.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -388.74101489 Ry
hartree contribution = 219.17047563 Ry
xc contribution = -101.97206709 Ry
ewald contribution = -370.62792387 Ry
smearing contrib. (-TS) = -0.00044303 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -58.77
-0.00039952 0.00000000 0.00000000 -58.77 0.00 0.00
0.00000000 -0.00039952 0.00000000 0.00 -58.77 0.00
0.00000000 0.00000000 -0.00039952 0.00 0.00 -58.77
kinetic stress (kbar) 29488.38 0.00 0.00
0.00 29488.38 0.00
0.00 0.00 29488.38
local stress (kbar) -4812.53 -0.00 -0.00
-0.00 -4812.53 0.00
-0.00 0.00 -4812.53
nonloc. stress (kbar) 2249.09 0.00 0.00
0.00 2249.09 0.00
0.00 0.00 2249.09
hartree stress (kbar) 25590.03 -0.00 0.00
-0.00 25590.03 -0.00
0.00 -0.00 25590.03
exc-cor stress (kbar) 1189.39 -0.00 -0.00
-0.00 1189.39 -0.00
-0.00 -0.00 1189.39
corecor stress (kbar) -10489.15 -0.00 -0.00
-0.00 -10489.15 -0.00
-0.00 -0.00 -10489.15
ewald stress (kbar) -43273.98 0.00 0.00
0.00 -43273.98 0.00
0.00 0.00 -43273.98
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 = -642.1709732560 Ry
new trust radius = 0.0409375872 bohr
new conv_thr = 1.0E-10 Ry
new unit-cell volume = 407.51059 a.u.^3 ( 60.38684 Ang^3 )
CELL_PARAMETERS (angstrom)
3.923263065 0.000000000 0.000000000
0.000000000 3.923263065 0.000000000
0.000000000 0.000000000 3.923263065
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 -0.000000000 0.000000000
Ta 1.961631532 1.961631532 1.961631532
O 1.961631532 1.961631532 0.000000000
O 1.961631532 -0.000000000 1.961631532
O 0.000000000 1.961631532 1.961631532
Writing output data file aiida.save
Check: negative starting charge= -0.093983
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.094155
negative rho (up, down): 9.684E-02 0.000E+00
extrapolated charge 48.50195, renormalised to 50.00000
total cpu time spent up to now is 170.8 secs
per-process dynamical memory: 81.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
negative rho (up, down): 1.003E-01 0.000E+00
total cpu time spent up to now is 178.0 secs
total energy = -640.92272734 Ry
Harris-Foulkes estimate = -652.50301605 Ry
estimated scf accuracy < 1.06398301 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-03, avg # of iterations = 4.8
negative rho (up, down): 1.003E-01 0.000E+00
total cpu time spent up to now is 184.7 secs
total energy = -639.33207692 Ry
Harris-Foulkes estimate = -648.63769359 Ry
estimated scf accuracy < 79.39775722 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-03, avg # of iterations = 4.1
negative rho (up, down): 9.986E-02 0.000E+00
total cpu time spent up to now is 191.3 secs
total energy = -642.15325718 Ry
Harris-Foulkes estimate = -642.52606698 Ry
estimated scf accuracy < 1.56541850 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-03, avg # of iterations = 2.0
negative rho (up, down): 9.982E-02 0.000E+00
total cpu time spent up to now is 197.6 secs
total energy = -642.19106569 Ry
Harris-Foulkes estimate = -642.23056046 Ry
estimated scf accuracy < 0.34882859 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.98E-04, avg # of iterations = 1.2
negative rho (up, down): 9.978E-02 0.000E+00
total cpu time spent up to now is 203.8 secs
total energy = -642.18387617 Ry
Harris-Foulkes estimate = -642.19719858 Ry
estimated scf accuracy < 0.19288622 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.86E-04, avg # of iterations = 1.2
negative rho (up, down): 9.956E-02 0.000E+00
total cpu time spent up to now is 210.0 secs
total energy = -642.15779129 Ry
Harris-Foulkes estimate = -642.18571403 Ry
estimated scf accuracy < 0.12792187 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-04, avg # of iterations = 2.4
negative rho (up, down): 9.960E-02 0.000E+00
total cpu time spent up to now is 216.3 secs
total energy = -642.17150347 Ry
Harris-Foulkes estimate = -642.17080112 Ry
estimated scf accuracy < 0.01111720 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.22E-05, avg # of iterations = 2.6
negative rho (up, down): 9.960E-02 0.000E+00
total cpu time spent up to now is 222.7 secs
total energy = -642.17436771 Ry
Harris-Foulkes estimate = -642.17508157 Ry
estimated scf accuracy < 0.00919313 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-05, avg # of iterations = 1.0
negative rho (up, down): 9.959E-02 0.000E+00
total cpu time spent up to now is 228.9 secs
total energy = -642.17490894 Ry
Harris-Foulkes estimate = -642.17444473 Ry
estimated scf accuracy < 0.00639303 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-05, avg # of iterations = 1.1
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 235.1 secs
total energy = -642.17384018 Ry
Harris-Foulkes estimate = -642.17495738 Ry
estimated scf accuracy < 0.00867044 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-05, avg # of iterations = 1.7
negative rho (up, down): 9.947E-02 0.000E+00
total cpu time spent up to now is 241.3 secs
total energy = -642.17383725 Ry
Harris-Foulkes estimate = -642.17411689 Ry
estimated scf accuracy < 0.00457211 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.14E-06, avg # of iterations = 1.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 247.5 secs
total energy = -642.17356121 Ry
Harris-Foulkes estimate = -642.17386758 Ry
estimated scf accuracy < 0.00311532 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.23E-06, avg # of iterations = 1.2
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 253.8 secs
total energy = -642.17348835 Ry
Harris-Foulkes estimate = -642.17360825 Ry
estimated scf accuracy < 0.00154603 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-06, avg # of iterations = 1.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 260.0 secs
total energy = -642.17359501 Ry
Harris-Foulkes estimate = -642.17350285 Ry
estimated scf accuracy < 0.00096497 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 1.1
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 266.2 secs
total energy = -642.17315673 Ry
Harris-Foulkes estimate = -642.17360268 Ry
estimated scf accuracy < 0.00143587 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 3.1
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 272.6 secs
total energy = -642.17331805 Ry
Harris-Foulkes estimate = -642.17332461 Ry
estimated scf accuracy < 0.00001510 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-08, avg # of iterations = 3.2
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 279.0 secs
total energy = -642.17332131 Ry
Harris-Foulkes estimate = -642.17332234 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 285.4 secs
total energy = -642.17332174 Ry
Harris-Foulkes estimate = -642.17332238 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 19 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 291.8 secs
total energy = -642.17332200 Ry
Harris-Foulkes estimate = -642.17332200 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 20 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-11, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 298.2 secs
total energy = -642.17332198 Ry
Harris-Foulkes estimate = -642.17332201 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 21 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-11, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 304.6 secs
total energy = -642.17332199 Ry
Harris-Foulkes estimate = -642.17332199 Ry
estimated scf accuracy < 3.0E-09 Ry
iteration # 22 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.92E-12, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 310.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev):
-99.3524 -58.1730 -56.9728 -56.9728 -56.9728 -24.7603 -24.7603 -24.7603
-8.7060 -7.8422 -7.8422 6.2210 6.2210 6.2210 7.9407 7.9407
7.9407 8.2856 8.2856 8.2856 9.7409 9.7409 9.7409 9.7698
9.7698 10.5738 11.7073 11.7073 11.7073 16.4610
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8634 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1683 ( 3279 PWs) bands (ev):
-99.3524 -58.1730 -56.9729 -56.9728 -56.9728 -24.7882 -24.7591 -24.7591
-8.5836 -7.8356 -7.6611 5.6517 6.1933 6.1933 7.2450 7.4777
7.4777 7.7357 8.2092 8.2092 9.7803 9.8190 9.9255 9.9657
9.9657 11.2508 11.6733 12.4192 12.4192 16.4696
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0077 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3367 ( 3306 PWs) bands (ev):
-99.3524 -58.1729 -56.9729 -56.9728 -56.9728 -24.8430 -24.7567 -24.7567
-8.4278 -7.8222 -7.1378 4.1900 6.1124 6.1124 6.1759 6.8492
6.8492 7.4012 8.1575 8.1575 9.8644 9.9190 10.1616 10.2235
10.2235 11.5999 12.5998 13.7426 13.7426 16.5831
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5050 ( 3250 PWs) bands (ev):
-99.3523 -58.1728 -56.9730 -56.9728 -56.9728 -24.8701 -24.7555 -24.7555
-8.3787 -7.8155 -6.7982 3.3734 5.8674 6.0455 6.0455 6.6375
6.6375 7.2572 8.1386 8.1386 9.9096 9.9700 10.2566 10.3279
10.3279 11.5600 13.6907 14.3950 14.3950 15.3201
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1683 0.1683 ( 3279 PWs) bands (ev):
-99.3524 -58.1729 -56.9729 -56.9729 -56.9728 -24.7872 -24.7867 -24.7579
-8.4461 -7.7237 -7.5995 5.4243 5.7773 6.1685 6.5739 7.2113
7.3934 7.5104 7.9850 8.0460 9.8234 9.8880 9.9135 10.0345
10.1199 11.6386 12.3653 12.4483 13.0615 16.9385
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1683 0.3367 ( 3306 PWs) bands (ev):
-99.3524 -58.1728 -56.9729 -56.9729 -56.9728 -24.8417 -24.7844 -24.7556
-8.2828 -7.6673 -7.1252 4.1921 5.1139 6.0197 6.0956 6.6919
6.7996 7.4953 7.8663 7.9828 9.9262 9.9645 10.0753 10.2023
10.2215 12.3784 12.7408 13.7513 14.1932 16.7530
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1683-0.5050 ( 3312 PWs) bands (ev):
-99.3524 -58.1727 -56.9730 -56.9729 -56.9728 -24.8687 -24.7832 -24.7544
-8.2360 -7.6566 -6.7859 3.3788 4.8371 5.9855 6.0315 6.4990
6.5842 7.5000 7.8435 7.8853 9.9877 9.9910 10.2116 10.2136
10.2854 12.3660 13.5947 14.4113 14.7538 15.7887
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3367 0.3367 ( 3289 PWs) bands (ev):
-99.3524 -58.1727 -56.9729 -56.9729 -56.9728 -24.8393 -24.8388 -24.7532
-8.1396 -7.1791 -7.0574 4.1258 4.2237 4.4528 6.0530 6.3241
6.9240 7.0465 7.6122 8.5420 9.9283 10.1244 10.1311 10.1340
10.2086 13.2558 13.7076 13.8199 15.0051 17.0673
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3367-0.5050 ( 3302 PWs) bands (ev):
-99.3524 -58.1726 -56.9730 -56.9729 -56.9728 -24.8660 -24.8377 -24.7520
-8.1054 -7.1093 -6.7610 3.3896 3.9876 4.2648 6.0041 6.1656
6.8290 7.0580 7.5552 8.6600 10.0024 10.0321 10.1614 10.1954
10.2582 13.6367 13.7708 14.4482 15.4646 16.6974
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5050-0.5050 ( 3276 PWs) bands (ev):
-99.3523 -58.1725 -56.9730 -56.9730 -56.9728 -24.8646 -24.8646 -24.7508
-8.0759 -6.7484 -6.7484 3.3782 3.4105 3.6819 5.9909 5.9909
6.9324 6.9324 7.4837 8.8836 9.9600 9.9835 10.2382 10.2510
10.2510 13.7346 14.4695 14.4695 15.9788 17.3142
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.1683 0.1683 ( 3278 PWs) bands (ev):
-99.3524 -58.1729 -56.9729 -56.9729 -56.9729 -24.7861 -24.7855 -24.7855
-8.2729 -7.5926 -7.5926 5.2607 5.7172 5.7172 6.5198 6.5198
6.7016 7.7895 7.7895 8.1979 9.8438 9.8438 9.9341 10.1810
10.1810 11.7168 12.9969 12.9969 13.1923 18.5082
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.1683 0.3367 ( 3302 PWs) bands (ev):
-99.3524 -58.1727 -56.9729 -56.9729 -56.9729 -24.8404 -24.7834 -24.7830
-8.0701 -7.5787 -7.1138 4.1962 4.9932 5.4221 5.8206 6.1063
6.6765 7.5923 7.8106 8.1729 9.9203 10.0072 10.0147 10.1854
10.2930 12.5340 13.1382 14.1428 14.1976 17.0534
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.1683-0.5050 ( 3316 PWs) bands (ev):
-99.3524 -58.1727 -56.9730 -56.9729 -56.9729 -24.8674 -24.7822 -24.7818
-8.0183 -7.5717 -6.7746 3.3848 4.7160 5.2196 5.7608 6.0495
6.7193 7.4480 7.8180 8.0754 9.9611 10.1006 10.1501 10.1706
10.2791 12.8483 13.4633 14.6875 14.7618 16.2804
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.3367 0.3367 ( 3277 PWs) bands (ev):
-99.3523 -58.1726 -56.9729 -56.9729 -56.9729 -24.8380 -24.8375 -24.7808
-7.8507 -7.1622 -7.0497 4.1550 4.2289 4.4937 5.2689 5.4779
6.3246 7.7742 7.8328 8.5880 9.9358 10.0303 10.0326 10.2338
10.2641 13.0486 14.0483 14.1256 14.9347 17.2651
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683 0.3367-0.5050 ( 3294 PWs) bands (ev):
-99.3524 -58.1725 -56.9730 -56.9729 -56.9729 -24.8646 -24.8364 -24.7795
-7.8110 -7.0987 -6.7517 3.3969 4.0579 4.2742 5.1206 5.3960
6.3253 7.7471 7.8350 8.6963 9.9945 10.0163 10.1190 10.2207
10.2279 13.2909 14.0090 14.6700 15.4321 17.1651
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1683-0.5050-0.5050 ( 3304 PWs) bands (ev):
-99.3524 -58.1725 -56.9730 -56.9730 -56.9729 -24.8633 -24.8633 -24.7783
-7.7777 -6.7400 -6.7400 3.3904 3.4144 3.7666 5.1554 5.1554
6.3093 7.8062 7.8062 8.9229 9.9419 9.9992 10.1937 10.2124
10.2124 13.1883 14.6752 14.6752 15.9590 17.6642
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3367 0.3367 0.3367 ( 3295 PWs) bands (ev):
-99.3524 -58.1725 -56.9729 -56.9729 -56.9729 -24.8356 -24.8350 -24.8350
-7.2919 -7.0341 -7.0341 4.1809 4.2436 4.2436 4.5689 4.6750
4.6750 8.3640 8.3640 8.7562 9.9629 9.9629 9.9658 10.2392
10.2392 12.8260 14.5681 14.9684 14.9684 17.5137
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3367 0.3367-0.5050 ( 3312 PWs) bands (ev):
-99.3524 -58.1724 -56.9730 -56.9729 -56.9729 -24.8620 -24.8340 -24.8337
-7.1974 -7.0262 -6.7327 3.4115 4.1445 4.2745 4.3148 4.3602
4.6893 8.4732 8.5330 8.8397 9.9665 9.9797 10.0630 10.1089
10.1955 12.6225 14.8177 15.2584 15.5248 17.9676
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3367-0.5050-0.5050 ( 3292 PWs) bands (ev):
-99.3523 -58.1723 -56.9730 -56.9730 -56.9729 -24.8606 -24.8606 -24.8326
-7.1045 -6.7232 -6.7232 3.4151 3.4222 3.9484 4.3375 4.3410
4.3410 8.6918 8.6918 9.0111 9.9053 10.0278 10.0488 10.0488
10.0953 12.2895 15.3943 15.3943 15.9407 18.4602
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5050-0.5050-0.5050 ( 3328 PWs) bands (ev):
-99.3524 -58.1723 -56.9730 -56.9730 -56.9730 -24.8593 -24.8593 -24.8593
-6.7146 -6.7146 -6.7146 3.4261 3.4261 3.4283 4.0464 4.0464
4.0464 9.0618 9.0618 9.0618 9.8868 9.8868 9.8868 10.0394
10.0394 11.8977 15.9350 15.9350 15.9350 19.1206
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 0.9999
0.9999 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7847 ev
! total energy = -642.17332199 Ry
Harris-Foulkes estimate = -642.17332199 Ry
estimated scf accuracy < 1.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -382.76910587 Ry
hartree contribution = 217.04846940 Ry
xc contribution = -102.08512339 Ry
ewald contribution = -374.36714497 Ry
smearing contrib. (-TS) = -0.00041717 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.950E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.950E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 4.93
0.00003354 0.00000000 0.00000000 4.93 0.00 0.00
0.00000000 0.00003354 0.00000000 0.00 4.93 0.00
0.00000000 0.00000000 0.00003354 0.00 0.00 4.93
kinetic stress (kbar) 30464.18 0.00 0.00
0.00 30464.18 0.00
0.00 0.00 30464.18
local stress (kbar) -4233.36 0.00 0.00
0.00 -4233.36 -0.00
0.00 -0.00 -4233.36
nonloc. stress (kbar) 2301.83 0.00 0.00
0.00 2301.83 0.00
0.00 0.00 2301.83
hartree stress (kbar) 26117.05 -0.00 -0.00
-0.00 26117.05 0.00
-0.00 0.00 26117.05
exc-cor stress (kbar) 1215.24 -0.00 -0.00
-0.00 1215.24 -0.00
-0.00 -0.00 1215.24
corecor stress (kbar) -10813.07 -0.00 0.00
-0.00 -10813.07 -0.00
0.00 0.00 -10813.07
ewald stress (kbar) -45046.93 -0.00 -0.00
-0.00 -45046.93 0.00
-0.00 0.00 -45046.93
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 = -642.1709732560 Ry
enthalpy new = -642.1733219939 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0030967305 bohr
new conv_thr = 1.0E-12 Ry
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 -0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 -0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
Writing output data file aiida.save
Check: negative starting charge= -0.094155
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.094147
negative rho (up, down): 9.970E-02 0.000E+00
extrapolated charge 50.11258, renormalised to 50.00000
total cpu time spent up to now is 366.8 secs
per-process dynamical memory: 81.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 9.944E-02 0.000E+00
total cpu time spent up to now is 373.6 secs
total energy = -642.15295525 Ry
Harris-Foulkes estimate = -641.41909799 Ry
estimated scf accuracy < 0.01882044 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-05, avg # of iterations = 3.2
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 380.1 secs
total energy = -642.16042306 Ry
Harris-Foulkes estimate = -642.21380948 Ry
estimated scf accuracy < 0.18327931 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-05, avg # of iterations = 3.0
negative rho (up, down): 9.947E-02 0.000E+00
total cpu time spent up to now is 386.5 secs
total energy = -642.17414529 Ry
Harris-Foulkes estimate = -642.17607775 Ry
estimated scf accuracy < 0.01394469 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.79E-05, avg # of iterations = 1.0
negative rho (up, down): 9.948E-02 0.000E+00
total cpu time spent up to now is 392.7 secs
total energy = -642.17378539 Ry
Harris-Foulkes estimate = -642.17437720 Ry
estimated scf accuracy < 0.00683585 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-05, avg # of iterations = 1.8
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 398.9 secs
total energy = -642.17336628 Ry
Harris-Foulkes estimate = -642.17393650 Ry
estimated scf accuracy < 0.00329206 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-06, avg # of iterations = 1.9
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 405.2 secs
total energy = -642.17339272 Ry
Harris-Foulkes estimate = -642.17347165 Ry
estimated scf accuracy < 0.00105150 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 1.9
negative rho (up, down): 9.949E-02 0.000E+00
total cpu time spent up to now is 411.4 secs
total energy = -642.17343519 Ry
Harris-Foulkes estimate = -642.17343498 Ry
estimated scf accuracy < 0.00054413 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 417.6 secs
total energy = -642.17337606 Ry
Harris-Foulkes estimate = -642.17343626 Ry
estimated scf accuracy < 0.00055777 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 423.8 secs
total energy = -642.17338252 Ry
Harris-Foulkes estimate = -642.17338313 Ry
estimated scf accuracy < 0.00030108 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.02E-07, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 430.0 secs
total energy = -642.17329615 Ry
Harris-Foulkes estimate = -642.17338414 Ry
estimated scf accuracy < 0.00029304 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-07, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 436.3 secs
total energy = -642.17333953 Ry
Harris-Foulkes estimate = -642.17334075 Ry
estimated scf accuracy < 0.00000788 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 442.6 secs
total energy = -642.17333731 Ry
Harris-Foulkes estimate = -642.17334057 Ry
estimated scf accuracy < 0.00001113 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 2.1
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 448.9 secs
total energy = -642.17333803 Ry
Harris-Foulkes estimate = -642.17333797 Ry
estimated scf accuracy < 0.00000332 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 2.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 455.1 secs
total energy = -642.17333917 Ry
Harris-Foulkes estimate = -642.17333831 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 461.5 secs
total energy = -642.17333885 Ry
Harris-Foulkes estimate = -642.17333981 Ry
estimated scf accuracy < 0.00001018 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 467.7 secs
total energy = -642.17333789 Ry
Harris-Foulkes estimate = -642.17333893 Ry
estimated scf accuracy < 0.00000679 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 474.0 secs
total energy = -642.17334156 Ry
Harris-Foulkes estimate = -642.17333926 Ry
estimated scf accuracy < 0.00000606 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 1.1
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 480.2 secs
total energy = -642.17333528 Ry
Harris-Foulkes estimate = -642.17334172 Ry
estimated scf accuracy < 0.00001182 Ry
iteration # 19 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 486.6 secs
total energy = -642.17333672 Ry
Harris-Foulkes estimate = -642.17333718 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 20 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.59E-09, avg # of iterations = 3.0
negative rho (up, down): 9.951E-02 0.000E+00
total cpu time spent up to now is 492.9 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333697 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 21 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.02E-11, avg # of iterations = 1.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 499.1 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 22 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-11, avg # of iterations = 2.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 505.4 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 3.4E-09 Ry
iteration # 23 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.88E-12, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 511.7 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 2.4E-10 Ry
iteration # 24 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.82E-13, avg # of iterations = 3.0
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 518.1 secs
total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 8.4E-12 Ry
iteration # 25 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.2
negative rho (up, down): 9.950E-02 0.000E+00
total cpu time spent up to now is 524.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7294 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7362
9.7362 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1682 ( 3279 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7070 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3364 ( 3306 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0077 -57.0077 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1685 4.1618 6.0852 6.0852 6.1496 6.8188
6.8188 7.3740 8.1228 8.1228 9.8303 9.8846 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5047 ( 3250 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8317 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2206 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682 0.1682 ( 3279 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8302 -24.8297 -24.8013
-8.4707 -7.7498 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1837
7.3640 7.4803 7.9491 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1682 0.3364 ( 3306 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0077 -57.0077 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0904 5.9868 6.0687 6.6638
6.7728 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682-0.5047 ( 3312 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.9108 -24.8262 -24.7977
-8.2609 -7.6832 -6.8195 3.3539 4.8152 5.9522 6.0068 6.4694
6.5579 7.4702 7.8075 7.8561 9.9530 9.9563 10.1758 10.1777
10.2492 12.3241 13.5504 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364 0.3364 ( 3289 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.8817 -24.8812 -24.7966
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5743 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364-0.5047 ( 3302 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9681 4.2362 5.9796 6.1398
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1597
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5047-0.5047 ( 3276 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.1682 ( 3278 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8292 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4916 6.4916
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9529 12.9529 13.1481 18.4612
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.3364 ( 3302 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.8828 -24.8265 -24.8261
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0738
6.6441 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1503 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682-0.5047 ( 3316 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8249
-8.0446 -7.5988 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7116 16.2361
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364 0.3364 ( 3277 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2453 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1979
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364-0.5047 ( 3294 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682-0.5047-0.5047 ( 3304 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8045 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1331 5.1331
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1580 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6182
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364 0.3364 ( 3295 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364-0.5047 ( 3312 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9042 -24.8765 -24.8762
-7.2284 -7.0576 -6.7667 3.3864 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364-0.5047-0.5047 ( 3292 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3990 3.9292 4.3082 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3422 15.3422 15.8861 18.4129
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5047-0.5047-0.5047 ( 3328 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4029 3.4029 4.0270 4.0270
4.0270 9.0284 9.0284 9.0284 9.8523 9.8523 9.8523 10.0045
10.0045 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17333696 Ry
Harris-Foulkes estimate = -642.17333696 Ry
estimated scf accuracy < 1.7E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22689324 Ry
hartree contribution = 217.21053149 Ry
xc contribution = -102.07633643 Ry
ewald contribution = -374.08021976 Ry
smearing contrib. (-TS) = -0.00041901 Ry
convergence has been achieved in 25 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.950E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.950E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.23
-0.00000159 0.00000000 0.00000000 -0.23 0.00 0.00
0.00000000 -0.00000159 0.00000000 0.00 -0.23 0.00
0.00000000 0.00000000 -0.00000159 0.00 0.00 -0.23
kinetic stress (kbar) 30388.39 0.00 0.00
0.00 30388.39 0.00
0.00 0.00 30388.39
local stress (kbar) -4279.23 0.00 0.00
0.00 -4279.23 -0.00
0.00 -0.00 -4279.23
nonloc. stress (kbar) 2297.80 0.00 0.00
0.00 2297.80 0.00
0.00 0.00 2297.80
hartree stress (kbar) 26076.50 -0.00 -0.00
-0.00 26076.50 0.00
-0.00 0.00 26076.50
exc-cor stress (kbar) 1213.26 -0.00 0.00
-0.00 1213.26 0.00
0.00 0.00 1213.26
corecor stress (kbar) -10787.98 0.00 0.00
0.00 -10787.98 0.00
0.00 0.00 -10787.98
ewald stress (kbar) -44908.98 -0.00 0.00
-0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 = -642.1733369565 Ry
Begin final coordinates
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 -0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 -0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
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 2617 1049 317 101313 25677 4169
bravais-lattice index = 0
lattice parameter (alat) = 7.4887 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.488691 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) = ( 0.990771 0.000000 0.000000 )
a(2) = ( 0.000000 0.990771 0.000000 )
a(3) = ( 0.000000 0.000000 0.990771 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.009315 0.000000 0.000000 )
b(2) = ( 0.000000 1.009315 0.000000 )
b(3) = ( 0.000000 0.000000 1.009315 )
PseudoPot. # 1 for Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 -0.0000000 0.0000000 )
2 Ta tau( 2) = ( 0.4953856 0.4953856 0.4953856 )
3 O tau( 3) = ( 0.4953856 0.4953856 0.0000000 )
4 O tau( 4) = ( 0.4953856 -0.0000000 0.4953856 )
5 O tau( 5) = ( 0.0000000 0.4953856 0.4953856 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cu tau( 1) = ( 0.0000000 -0.0000000 0.0000000 )
2 Ta 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 0.1682191), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 0.3364382), wk = 0.0555556
k( 4) = ( 0.0000000 0.0000000 -0.5046574), wk = 0.0277778
k( 5) = ( 0.0000000 0.1682191 0.1682191), wk = 0.1111111
k( 6) = ( 0.0000000 0.1682191 0.3364382), wk = 0.2222222
k( 7) = ( 0.0000000 0.1682191 -0.5046574), wk = 0.1111111
k( 8) = ( 0.0000000 0.3364382 0.3364382), wk = 0.1111111
k( 9) = ( 0.0000000 0.3364382 -0.5046574), wk = 0.1111111
k( 10) = ( 0.0000000 -0.5046574 -0.5046574), wk = 0.0277778
k( 11) = ( 0.1682191 0.1682191 0.1682191), wk = 0.0740741
k( 12) = ( 0.1682191 0.1682191 0.3364382), wk = 0.2222222
k( 13) = ( 0.1682191 0.1682191 -0.5046574), wk = 0.1111111
k( 14) = ( 0.1682191 0.3364382 0.3364382), wk = 0.2222222
k( 15) = ( 0.1682191 0.3364382 -0.5046574), wk = 0.2222222
k( 16) = ( 0.1682191 -0.5046574 -0.5046574), wk = 0.0555556
k( 17) = ( 0.3364382 0.3364382 0.3364382), wk = 0.0740741
k( 18) = ( 0.3364382 0.3364382 -0.5046574), wk = 0.1111111
k( 19) = ( 0.3364382 -0.5046574 -0.5046574), wk = 0.0555556
k( 20) = ( -0.5046574 -0.5046574 -0.5046574), 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.01 Mb ( 700)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.094147
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.607E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
Writing output data file aiida.save
total cpu time spent up to now is 571.8 secs
per-process dynamical memory: 85.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 10.1
negative rho (up, down): 9.710E-02 0.000E+00
total cpu time spent up to now is 579.3 secs
total energy = -641.59570942 Ry
Harris-Foulkes estimate = -642.58318672 Ry
estimated scf accuracy < 1.26384588 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.8
negative rho (up, down): 9.765E-02 0.000E+00
total cpu time spent up to now is 585.6 secs
total energy = -639.12890037 Ry
Harris-Foulkes estimate = -643.12461482 Ry
estimated scf accuracy < 17.16916929 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.4
negative rho (up, down): 9.807E-02 0.000E+00
total cpu time spent up to now is 591.9 secs
total energy = -642.09892352 Ry
Harris-Foulkes estimate = -642.63983038 Ry
estimated scf accuracy < 1.87904945 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 2.3
negative rho (up, down): 9.914E-02 0.000E+00
total cpu time spent up to now is 597.9 secs
total energy = -642.18633976 Ry
Harris-Foulkes estimate = -642.28584952 Ry
estimated scf accuracy < 0.38406605 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.6
negative rho (up, down): 9.922E-02 0.000E+00
total cpu time spent up to now is 603.8 secs
total energy = -642.19349863 Ry
Harris-Foulkes estimate = -642.20296011 Ry
estimated scf accuracy < 0.13121223 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-04, avg # of iterations = 2.0
negative rho (up, down): 9.924E-02 0.000E+00
total cpu time spent up to now is 609.8 secs
total energy = -642.18765953 Ry
Harris-Foulkes estimate = -642.19725661 Ry
estimated scf accuracy < 0.08826161 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.3
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 615.7 secs
total energy = -642.16826936 Ry
Harris-Foulkes estimate = -642.18862566 Ry
estimated scf accuracy < 0.05773768 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-04, avg # of iterations = 3.0
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 621.8 secs
total energy = -642.17305157 Ry
Harris-Foulkes estimate = -642.17416073 Ry
estimated scf accuracy < 0.00441090 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.82E-06, avg # of iterations = 3.4
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 627.8 secs
total energy = -642.17301979 Ry
Harris-Foulkes estimate = -642.17344567 Ry
estimated scf accuracy < 0.00104370 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-06, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 633.9 secs
total energy = -642.17326783 Ry
Harris-Foulkes estimate = -642.17327207 Ry
estimated scf accuracy < 0.00002748 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 640.0 secs
total energy = -642.17326274 Ry
Harris-Foulkes estimate = -642.17328915 Ry
estimated scf accuracy < 0.00008159 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 646.1 secs
total energy = -642.17327041 Ry
Harris-Foulkes estimate = -642.17327094 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.33E-09, avg # of iterations = 1.5
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 652.0 secs
total energy = -642.17327028 Ry
Harris-Foulkes estimate = -642.17327052 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 658.0 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 9.9E-09 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-11, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 664.2 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 2.5E-09 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.96E-12, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 670.2 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 9.4E-11 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-13, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 676.3 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 3.8E-12 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 682.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2204 -57.0076 -57.0076 -57.0076 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1682 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0076 -57.0076 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4485
7.4485 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3364 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8000 -24.8000
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6961 13.6961 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5047 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9121 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682 0.1682 ( 3183 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0076 -24.8301 -24.8296 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1682 0.3364 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8274 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1682-0.5047 ( 3220 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364 0.3364 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3364-0.5047 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8801 -24.7953
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1597
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5047-0.5047 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.1682 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8284 -24.8284
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682 0.3364 ( 3209 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.1682-0.5047 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9094 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364 0.3364 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8799 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682 0.3364-0.5047 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1682-0.5047-0.5047 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364 0.3364 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364 0.3364-0.5047 ( 3206 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3364-0.5047-0.5047 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8750
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5047-0.5047-0.5047 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8805 15.8805 15.8805 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 6.8E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22682678 Ry
hartree contribution = 217.21051999 Ry
xc contribution = -102.07632482 Ry
ewald contribution = -374.08021976 Ry
smearing contrib. (-TS) = -0.00041901 Ry
convergence has been achieved in 18 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.43
-0.00000292 0.00000000 0.00000000 -0.43 0.00 0.00
0.00000000 -0.00000292 0.00000000 0.00 -0.43 0.00
0.00000000 0.00000000 -0.00000292 0.00 0.00 -0.43
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 -0.00
0.00 -4279.16 0.00
-0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.49 0.00 0.00
0.00 2297.49 0.00
0.00 0.00 2297.49
hartree stress (kbar) 26076.50 -0.00 0.00
-0.00 26076.50 0.00
0.00 0.00 26076.50
exc-cor stress (kbar) 1213.26 -0.00 -0.00
-0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 -0.00
-0.00 -0.00 -10787.99
ewald stress (kbar) -44908.98 -0.00 0.00
-0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 : 18.20s CPU 18.38s WALL ( 2 calls)
electrons : 502.21s CPU 510.07s WALL ( 4 calls)
update_pot : 20.05s CPU 20.21s WALL ( 2 calls)
forces : 42.63s CPU 42.95s WALL ( 4 calls)
stress : 106.11s CPU 107.32s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.76s CPU 0.77s WALL ( 2 calls)
potinit : 2.44s CPU 2.48s WALL ( 2 calls)
Called by electrons:
c_bands : 67.63s CPU 68.67s WALL ( 81 calls)
sum_band : 188.68s CPU 191.78s WALL ( 81 calls)
v_of_rho : 15.19s CPU 15.84s WALL ( 85 calls)
v_h : 1.09s CPU 1.10s WALL ( 85 calls)
v_xc : 15.33s CPU 16.01s WALL ( 93 calls)
newd : 237.59s CPU 240.46s WALL ( 85 calls)
mix_rho : 2.84s CPU 2.87s WALL ( 81 calls)
Called by c_bands:
init_us_2 : 1.65s CPU 1.69s WALL ( 516 calls)
cegterg : 60.84s CPU 61.67s WALL ( 243 calls)
Called by sum_band:
sum_band:bec : 0.05s CPU 0.03s WALL ( 243 calls)
addusdens : 168.29s CPU 171.23s WALL ( 81 calls)
Called by *egterg:
h_psi : 49.49s CPU 49.74s WALL ( 879 calls)
s_psi : 2.59s CPU 2.59s WALL ( 879 calls)
g_psi : 0.39s CPU 0.37s WALL ( 630 calls)
cdiaghg : 1.39s CPU 1.32s WALL ( 867 calls)
cegterg:over : 2.41s CPU 2.41s WALL ( 630 calls)
cegterg:upda : 1.75s CPU 1.85s WALL ( 630 calls)
cegterg:last : 0.95s CPU 0.96s WALL ( 249 calls)
Called by h_psi:
h_psi:vloc : 44.11s CPU 44.37s WALL ( 879 calls)
h_psi:vnl : 5.03s CPU 5.09s WALL ( 879 calls)
add_vuspsi : 2.61s CPU 2.63s WALL ( 879 calls)
General routines
calbec : 3.44s CPU 3.50s WALL ( 1146 calls)
fft : 10.25s CPU 10.42s WALL ( 1446 calls)
ffts : 0.18s CPU 0.22s WALL ( 166 calls)
fftw : 46.02s CPU 46.39s WALL ( 42414 calls)
interpolate : 1.51s CPU 1.56s WALL ( 166 calls)
Parallel routines
fft_scatter : 6.37s CPU 6.54s WALL ( 44026 calls)
PWSCF : 11m35.46s CPU 11m47.23s WALL
This run was terminated on: 18:58:54 27Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 2915682 resources: utime ~5587s, stime ~56s, Rss ~247092, inblocks ~276509, outblocks ~184840
;
.
97 aiida/nodes/43/3d/36c1-b900-43c2-9acb-ce3dc192e6cb/path/data-file.xml
89e7c1db8765fd7cdd719dd0cfb9404a daf09d6a85ad0dd274271d77ead85d5a0a4524e4 ? ?
;
T
T
F
F
None
free
7.488690623239527E+000
7.488690623239527E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
7.419579308454357E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 7.419579308454357E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 7.419579308454357E+000
1.009314721483794E+000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 1.009314721483794E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 1.009314721483794E+000
|
5
3
Cu
6.354600000000000E+001
cu_pbesol_v1.2.uspp.F.UPF
O
1.599940000000000E+001
o_pbesol_v1.2.uspp.F.UPF
Ta
1.809478800000000E+002
ta_pbesol_v1.uspp.F.UPF
./pseudo/
48
48
T
F
T
F
5
1 0 0
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1 2 3 4 5
-1 0 0
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0 0 -1
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1 2 3 4 5
1 0 0
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1 2 3 4 5
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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
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2.07583016372E-03 2.22080187167E-03 2.37587107387E-03 2.54173807042E-03
2.71915130782E-03 2.90891080159E-03 3.11187147786E-03 3.32894706618E-03
3.56111390710E-03 3.80941536449E-03 4.07496615628E-03 4.35895735700E-03
4.66266137117E-03 4.98743745284E-03 5.33473758292E-03 5.70611250579E-03
6.10321851170E-03 6.52782424012E-03 6.98181834527E-03 7.46721720895E-03
7.98617358840E-03 8.54098533336E-03 9.13410515717E-03 9.76815044431E-03
1.04459142696E-02 1.11703764546E-02 1.19447159322E-02 1.27723231844E-02
1.36568141060E-02 1.46020439688E-02 1.56121229021E-02 1.66914315501E-02
1.78446382745E-02 1.90767167617E-02 2.03929648636E-02 2.17990245566E-02
2.33009024398E-02 2.49049920312E-02 2.66180963058E-02 2.84474522233E-02
3.04007554886E-02 3.24861873424E-02 3.47124415674E-02 3.70887536008E-02
3.96249297064E-02 4.23313783448E-02 4.52191413995E-02 4.82999275987E-02
5.15861455495E-02 5.50909388388E-02 5.88282204543E-02 6.28127089458E-02
6.70599637767E-02 7.15864211837E-02 7.64094300570E-02 8.15472860371E-02
8.70192661507E-02 9.28456600564E-02 9.90478010048E-02 1.05648092081E-01
1.12670030800E-01 1.20138227171E-01 1.28078418398E-01 1.36517474662E-01
1.45483399157E-01 1.55005316288E-01 1.65113450896E-01 1.75839091939E-01
1.87214543106E-01 1.99273053159E-01 2.12048727893E-01 2.25576416336E-01
2.39891570909E-01 2.55030076544E-01 2.71028043141E-01 2.87921560183E-01
3.05746403569E-01 3.24537694370E-01 3.44329497741E-01 3.65154361190E-01
3.87042778895E-01 4.10022580850E-01 4.34118232047E-01 4.59350039907E-01
4.85733254235E-01 5.13277057625E-01 5.41983429845E-01 5.71845884717E-01
6.02848063241E-01 6.34962182792E-01 6.68147328189E-01 7.02347587183E-01
7.37490021481E-01 7.73482478887E-01 8.10211251002E-01 8.47538584503E-01
8.85300071020E-01 9.23301934752E-01 9.61318266178E-01 9.99088245235E-01
1.03631343415E+00 1.07265522127E+00 1.10773254217E+00 1.14112001475E+00
1.17234668116E+00 1.20089557139E+00 1.22620437444E+00 1.24766754018E+00
1.26464022451E+00 1.27644454711E+00 1.28237874158E+00 1.28172986015E+00
1.27379082440E+00 1.25788273217E+00 1.23338346912E+00 1.19976383391E+00
1.15663253024E+00 1.10379156412E+00 1.04130373082E+00 9.69574057479E-01
8.89447187751E-01 8.02322827065E-01 7.10291403737E-01 6.16292103358E-01
5.24295280969E-01 4.39510990141E-01 3.68624846560E-01 3.20061683930E-01
3.04276280233E-01 3.50257630653E-01 3.48768730494E-01 3.14333131505E-01
2.54759829777E-01 1.80137313466E-01 1.03038606937E-01 3.82282645693E-02
4.08233701895E-03 6.27493305477E-04 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
10 Number of nonzero Dij
1 1 -3.34468121380E+00
1 2 9.42896973263E-01
2 2 -2.87247944851E+00
3 3 -4.24506034888E+00
3 4 -1.66794106657E+00
4 4 -2.10321975352E+00
5 5 -2.61769589784E+00
5 6 6.13581061788E-01
6 6 -2.58517699432E-01
7 7 1.11202586648E+00
6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1.30000000000E+00
2 1.30000000000E+00
3 1.30000000000E+00
4 1.30000000000E+00
5 1.30000000000E+00
6 1.30000000000E+00
7 1.30000000000E+00
1 1 0 i j (l(j))
-3.05162003370E-01 Q_int
0.00000000000E+00 -1.44855280722E-12 -5.89367843787E-12 -1.34890654115E-11
-2.43945623145E-11 -3.87764049129E-11 -5.68074513470E-11 -7.86674256920E-11
-1.04543170175E-10 -1.34628906358E-10 -1.69126505584E-10 -2.08245769039E-10
-2.52204717733E-10 -3.01229892770E-10 -3.55556666260E-10 -4.15429563242E-10
-4.81102595003E-10 -5.52839604197E-10 -6.30914622169E-10 -7.15612238911E-10
-8.07227986103E-10 -9.06068733667E-10 -1.01245310034E-09 -1.12671187875E-09
-1.24918847542E-09 -1.38023936642E-09 -1.52023456895E-09 -1.66955812961E-09
-1.82860862986E-09 -1.99779970930E-09 -2.17756060732E-09 -2.36833672384E-09
-2.57059019978E-09 -2.78480051796E-09 -3.01146512506E-09 -3.25110007547E-09
-3.50424069781E-09 -3.77144228476E-09 -4.05328080720E-09 -4.35035365331E-09
-4.66328039372E-09 -4.99270357341E-09 -5.33928953141E-09 -5.70372924923E-09
-6.08673922901E-09 -6.48906240247E-09 -6.91146907165E-09 -7.35475788264E-09
-7.81975683332E-09 -8.30732431648E-09 -8.81835019933E-09 -9.35375694081E-09
-9.91450074801E-09 -1.05015727730E-08 -1.11160003513E-08 -1.17588482841E-08
-1.24312201649E-08 -1.31342597523E-08 -1.38691523914E-08 -1.46371264842E-08
-1.54394550116E-08 -1.62774571085E-08 -1.71524996939E-08 -1.80659991575E-08
-1.90194231059E-08 -2.00142921689E-08 -2.10521818690E-08 -2.21347245566E-08
-2.32636114116E-08 -2.44405945159E-08 -2.56674889972E-08 -2.69461752481E-08
-2.82786012218E-08 -2.96667848086E-08 -3.11128162945E-08 -3.26188609053E-08
-3.41871614402E-08 -3.58200409954E-08 -3.75199057842E-08 -3.92892480541E-08
-4.11306491056E-08 -4.30467824164E-08 -4.50404168733E-08 -4.71144201177E-08
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-8.28975224767E-08 -8.64621298506E-08 -9.01646386767E-08 -9.40100600477E-08
-9.80035822174E-08 -1.02150576784E-07 -1.06456605087E-07 -1.10927424830E-07
-1.15568996924E-07 -1.20387492581E-07 -1.25389300641E-07 -1.30581035164E-07
-1.35969543272E-07 -1.41561913278E-07 -1.47365483087E-07 -1.53387848889E-07
-1.59636874156E-07 -1.66120698950E-07 -1.72847749550E-07 -1.79826748420E-07
-1.87066724516E-07 -1.94577023950E-07 -2.02367321027E-07 -2.10447629663E-07
-2.18828315197E-07 -2.27520106613E-07 -2.36534109184E-07 -2.45881817559E-07
-2.55575129293E-07 -2.65626358856E-07 -2.76048252123E-07 -2.86854001359E-07
-2.98057260734E-07 -3.09672162370E-07 -3.21713332939E-07 -3.34195910840E-07
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-5.44574814369E-07 -5.65159571539E-07 -5.86487907903E-07 -6.08586039854E-07
-6.31481097593E-07 -6.55201156804E-07 -6.79775271425E-07 -7.05233507553E-07
-7.31606978521E-07 -7.58927881186E-07 -7.87229533469E-07 -8.16546413201E-07
-8.46914198301E-07 -8.78369808348E-07 -9.10951447593E-07 -9.44698649449E-07
-9.79652322525E-07 -1.01585479825E-06 -1.05334988013E-06 -1.09218289474E-06
-1.13240074444E-06 -1.17405196192E-06 -1.21718676666E-06 -1.26185712330E-06
-1.30811680206E-06 -1.35602144121E-06 -1.40562861174E-06 -1.45699788423E-06
-1.51019089805E-06 -1.56527143295E-06 -1.62230548309E-06 -1.68136133370E-06
-1.74250964027E-06 -1.80582351061E-06 -1.87137858966E-06 -1.93925314723E-06
-2.00952816881E-06 -2.08228744948E-06 -2.15761769107E-06 -2.23560860272E-06
-2.31635300481E-06 -2.39994693662E-06 -2.48648976754E-06 -2.57608431229E-06
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-5.38834101204E-06 -5.57981164400E-06 -5.77798411041E-06 -5.98309119390E-06
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-9.40240608855E-06 -9.73410198413E-06 -1.00773656789E-05 -1.04325982569E-05
-1.08002146693E-05 -1.11806442124E-05 -1.15743310233E-05 -1.19817345923E-05
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-1.63497510281E-05 -1.69233753928E-05 -1.75169497048E-05 -1.81311647380E-05
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-2.15377453228E-05 -2.22917066759E-05 -2.30718605676E-05 -2.38791134174E-05
-2.47144029513E-05 -2.55786992821E-05 -2.64730060268E-05 -2.73983614626E-05
-2.83558397222E-05 -2.93465520314E-05 -3.03716479883E-05 -3.14323168875E-05
-3.25297890889E-05 -3.36653374347E-05 -3.48402787147E-05 -3.60559751821E-05
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-9.72388572872E-05 -1.00615522510E-04 -1.04109013506E-04 -1.07723364389E-04
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5P 1 6.00 Wavefunction
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1.26593577657E-11 2.01226968672E-11 2.94797603292E-11 4.08238144847E-11
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0.00000000000E+00
5D 2 3.00 Wavefunction
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1.24769146566E-17 2.50045458740E-17 4.43379507419E-17 7.22536958540E-17
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0.00000000000E+00
;
.
131 aiida/nodes/66/ . . ? ? . .
132 aiida/nodes/66/ac/ . . ? ? . .
133 aiida/nodes/66/ac/7bea-ffe0-45b9-a933-b0c2a287f027/ . . ? ? . .
134 aiida/nodes/66/ac/7bea-ffe0-45b9-a933-b0c2a287f027/path/ . . ? ? . .
135 aiida/nodes/70/ . . ? ? . .
136 aiida/nodes/70/e2/ . . ? ? . .
137 aiida/nodes/70/e2/003a-b5a1-4651-8b55-bb4a03f15398/ . . ? ? . .
138 aiida/nodes/70/e2/003a-b5a1-4651-8b55-bb4a03f15398/path/ . . ? ? . .
139 aiida/nodes/7d/ . . ? ? . .
140 aiida/nodes/7d/56/ . . ? ? . .
141 aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/ . . ? ? . .
142 aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/path/ . . ? ? . .
143 aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/raw_input/ . . ? ? . .
144 aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/raw_input/.aiida/ . . ?
? . .
145
aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/raw_input/.aiida/calcinfo.json
3a90529f1ec41a9885ea8635f96b2731 8a449689bce21f8419927ff5522bb95b81cde4ec ? ?
'{"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/36/cc/07a4-7a4a-4e82-aec1-0ebbcc3c2c73/path/cu_pbesol_v1.2.uspp.F.UPF", "./pseudo/cu_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF", "./pseudo/ta_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": "7d562527-22b8-4488-a9f7-7dd8ebc5decb"}'
.
146
aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/raw_input/.aiida/job_tmpl.json
804578959a12ac15649f560226910535 963950c4b650928825cd43e60b47ce4f869b783f ? ?
'{"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-35259", "stdin_name": null}'
.
147
aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/raw_input/_aiidasubmit.sh
2f41dcdba4ffda4c75a86907d8bb7970 d43fa3a3d361c0af26e7e38563645d1b0bdfb836 ? ?
;#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-35259"
#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'
;
.
148 aiida/nodes/7d/56/2527-22b8-4488-a9f7-7dd8ebc5decb/raw_input/aiida.in
061e0e83a353abab8260f98bb48e8e3c f07a32916092890f7696fc37c8a7f0764abda926 ? ?
;&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
Cu 63.546 cu_pbesol_v1.2.uspp.F.UPF
O 15.9994 o_pbesol_v1.2.uspp.F.UPF
Ta 180.94788 ta_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cu 0.0000000000 -0.0000000000 0.0000000000
Ta 1.9631361337 1.9631361337 1.9631361337
O 1.9631361337 1.9631361337 0.0000000000
O 1.9631361337 -0.0000000000 1.9631361337
O 0.0000000000 1.9631361337 1.9631361337
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
3.9262722674 0.0000000000 0.0000000000
0.0000000000 3.9262722674 0.0000000000
0.0000000000 0.0000000000 3.9262722674
;
.
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170 aiida/nodes/92/72/1317-1791-4e73-8d7d-1ca9e7ba90a8/path/ . . ? ? . .
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176 aiida/nodes/96/77/5fbb-e563-4948-8a67-6d0bb2cf3b16/path/ . . ? ? . .
177 aiida/nodes/a1/ . . ? ? . .
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181 aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/ . . ? ? . .
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? . .
183
aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/.aiida/calcinfo.json
a0b1c37272299bd500295be9aaf3f902 8da7e326f4cb6a879c5204e62faf1a41fca62eff ? ?
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aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/.aiida/job_tmpl.json
2be93d5985c7a2eb78ec3a13ff6afe03 483dd65aa551752dd58f1941953fd83d577e691c ? ?
'{"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-35521", "stdin_name": null}'
.
185
aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/_aiidasubmit.sh
427f868697421718bebd7958276d8bb6 8725f7062d2a44169523645cc584576af6748d61 ? ?
;#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="aiida-35521"
#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'
;
.
186 aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/aiida.in
afe96f34d00ceb97add8717a2cd2a188 486394d88967a5576c860c03abf75a48de2df630 ? ?
;&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
Cu 63.546 cu_pbesol_v1.2.uspp.F.UPF
O 15.9994 o_pbesol_v1.2.uspp.F.UPF
Ta 180.94788 ta_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cu 0.0000000000 0.0000000000 0.0000000000
Ta 1.9631361337 1.9631361337 1.9631361337
O 1.9631361337 1.9631361337 0.0000000000
O 1.9631361337 0.0000000000 1.9631361337
O 0.0000000000 1.9631361337 1.9631361337
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
3.9262722674 0.0000000000 0.0000000000
0.0000000000 3.9262722674 0.0000000000
0.0000000000 0.0000000000 3.9262722674
;
.
187 aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/out/ . . ? ? .
.
188 aiida/nodes/a1/37/6071-f673-452b-8519-b6faa7133f9e/raw_input/pseudo/ . . ?
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192 aiida/nodes/b1/4d/6021-1ef3-4dff-bd28-730be0058b8b/path/ . . ? ? . .
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196 aiida/nodes/be/c5/b816-32c1-43bc-b917-1e8d791cce1a/path/ . . ? ? . .
197 aiida/nodes/c8/ . . ? ? . .
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199 aiida/nodes/c8/c4/7f33-849d-4a48-bf86-46bdf985a4ff/ . . ? ? . .
200 aiida/nodes/c8/c4/7f33-849d-4a48-bf86-46bdf985a4ff/path/ . . ? ? . .
201 aiida/nodes/d9/ . . ? ? . .
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203 aiida/nodes/d9/13/011f-c21f-4d5e-9271-c09c96cb31d6/ . . ? ? . .
204 aiida/nodes/d9/13/011f-c21f-4d5e-9271-c09c96cb31d6/path/ . . ? ? . .
205 aiida/nodes/d9/13/011f-c21f-4d5e-9271-c09c96cb31d6/path/kpoints.npy
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;
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;
base64
207 aiida/nodes/db/ . . ? ? . .
208 aiida/nodes/db/02/ . . ? ? . .
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210 aiida/nodes/db/02/dbde-9203-4ec0-ba64-0c8958016b8b/path/ . . ? ? . .
211 aiida/nodes/de/ . . ? ? . .
212 aiida/nodes/de/b2/ . . ? ? . .
213 aiida/nodes/de/b2/c9c6-5fb6-47c6-bea2-a576856e4a1c/ . . ? ? . .
214 aiida/nodes/de/b2/c9c6-5fb6-47c6-bea2-a576856e4a1c/path/ . . ? ? . .
215
aiida/nodes/de/b2/c9c6-5fb6-47c6-bea2-a576856e4a1c/path/_scheduler-stderr.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
;
;
.
216
aiida/nodes/de/b2/c9c6-5fb6-47c6-bea2-a576856e4a1c/path/_scheduler-stdout.txt
d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ?
;
;
.
217 aiida/nodes/de/b2/c9c6-5fb6-47c6-bea2-a576856e4a1c/path/aiida.out
70a6a3542e6274706a1ef0bd204140f0 9b9a888ef7ee9f1131ea114b242067ace0a5ece7 ? ?
;
Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 8:58
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 2617 1049 317 101313 25677 4169
Generating pointlists ...
new r_m : 0.2917 (alat units) 2.1642 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.5303 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.5303 (a.u.) for type 3
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 1.00)
Starting magnetic structure
atomic species magnetization
Cu 0.500
O 0.500
Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 6.59 Mb ( 216000, 2)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.77 Mb ( 101313)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.051618
Check: negative starting charge=(component2): -0.042529
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 5.267E-02 4.340E-02
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 14.4 secs
per-process dynamical memory: 93.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
negative rho (up, down): 5.029E-02 4.696E-02
Magnetic moment per site:
atom: 1 charge: 17.4266 magn: 3.7575 constr: 0.0000
atom: 2 charge: 7.6093 magn: 0.1661 constr: 0.0000
atom: 3 charge: 5.6328 magn: 0.9952 constr: 0.0000
atom: 4 charge: 5.6328 magn: 0.9952 constr: 0.0000
atom: 5 charge: 5.6328 magn: 0.9952 constr: 0.0000
total cpu time spent up to now is 23.1 secs
total energy = -641.02721350 Ry
Harris-Foulkes estimate = -640.23613132 Ry
estimated scf accuracy < 4.55712302 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 3.46 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.11E-03, avg # of iterations = 3.1
negative rho (up, down): 5.034E-02 4.804E-02
Magnetic moment per site:
atom: 1 charge: 17.8058 magn: 2.6843 constr: 0.0000
atom: 2 charge: 7.9249 magn: 0.0737 constr: 0.0000
atom: 3 charge: 5.2881 magn: 0.8273 constr: 0.0000
atom: 4 charge: 5.2881 magn: 0.8273 constr: 0.0000
atom: 5 charge: 5.2881 magn: 0.8273 constr: 0.0000
total cpu time spent up to now is 31.9 secs
total energy = -640.54251837 Ry
Harris-Foulkes estimate = -642.87021636 Ry
estimated scf accuracy < 6.19363729 Ry
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 2.09 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.11E-03, avg # of iterations = 2.5
negative rho (up, down): 4.989E-02 4.936E-02
Magnetic moment per site:
atom: 1 charge: 17.4408 magn: 1.3969 constr: 0.0000
atom: 2 charge: 8.0470 magn: -0.0558 constr: 0.0000
atom: 3 charge: 5.3363 magn: 0.3547 constr: 0.0000
atom: 4 charge: 5.3363 magn: 0.3547 constr: 0.0000
atom: 5 charge: 5.3363 magn: 0.3547 constr: 0.0000
total cpu time spent up to now is 40.5 secs
total energy = -641.44109922 Ry
Harris-Foulkes estimate = -642.12771644 Ry
estimated scf accuracy < 2.03387979 Ry
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 2.43 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-03, avg # of iterations = 3.0
negative rho (up, down): 4.954E-02 4.964E-02
Magnetic moment per site:
atom: 1 charge: 17.5348 magn: 0.6360 constr: 0.0000
atom: 2 charge: 7.9061 magn: -0.0849 constr: 0.0000
atom: 3 charge: 5.4411 magn: 0.1356 constr: 0.0000
atom: 4 charge: 5.4411 magn: 0.1356 constr: 0.0000
atom: 5 charge: 5.4411 magn: 0.1356 constr: 0.0000
total cpu time spent up to now is 49.2 secs
total energy = -642.10341068 Ry
Harris-Foulkes estimate = -642.62524292 Ry
estimated scf accuracy < 1.80448754 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.55 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.61E-03, avg # of iterations = 2.0
negative rho (up, down): 4.961E-02 4.978E-02
Magnetic moment per site:
atom: 1 charge: 17.6325 magn: 0.3648 constr: 0.0000
atom: 2 charge: 7.8322 magn: -0.0734 constr: 0.0000
atom: 3 charge: 5.4429 magn: 0.0677 constr: 0.0000
atom: 4 charge: 5.4429 magn: 0.0677 constr: 0.0000
atom: 5 charge: 5.4429 magn: 0.0677 constr: 0.0000
total cpu time spent up to now is 57.7 secs
total energy = -642.17203013 Ry
Harris-Foulkes estimate = -642.23727203 Ry
estimated scf accuracy < 0.31346838 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.29 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.27E-04, avg # of iterations = 2.8
negative rho (up, down): 4.973E-02 4.985E-02
Magnetic moment per site:
atom: 1 charge: 17.7091 magn: 0.1996 constr: 0.0000
atom: 2 charge: 7.8118 magn: -0.0428 constr: 0.0000
atom: 3 charge: 5.4486 magn: 0.0300 constr: 0.0000
atom: 4 charge: 5.4486 magn: 0.0300 constr: 0.0000
atom: 5 charge: 5.4486 magn: 0.0300 constr: 0.0000
total cpu time spent up to now is 66.2 secs
total energy = -642.16524864 Ry
Harris-Foulkes estimate = -642.19128914 Ry
estimated scf accuracy < 0.10782993 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-04, avg # of iterations = 2.2
negative rho (up, down): 4.979E-02 4.982E-02
Magnetic moment per site:
atom: 1 charge: 17.7690 magn: -0.0149 constr: 0.0000
atom: 2 charge: 7.7948 magn: -0.0104 constr: 0.0000
atom: 3 charge: 5.4503 magn: -0.0085 constr: 0.0000
atom: 4 charge: 5.4503 magn: -0.0085 constr: 0.0000
atom: 5 charge: 5.4503 magn: -0.0085 constr: 0.0000
total cpu time spent up to now is 74.7 secs
total energy = -642.16893568 Ry
Harris-Foulkes estimate = -642.17479931 Ry
estimated scf accuracy < 0.01568896 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.14E-05, avg # of iterations = 3.6
negative rho (up, down): 4.978E-02 4.980E-02
Magnetic moment per site:
atom: 1 charge: 17.7537 magn: -0.0123 constr: 0.0000
atom: 2 charge: 7.8036 magn: -0.0042 constr: 0.0000
atom: 3 charge: 5.4483 magn: -0.0007 constr: 0.0000
atom: 4 charge: 5.4483 magn: -0.0007 constr: 0.0000
atom: 5 charge: 5.4483 magn: -0.0007 constr: 0.0000
total cpu time spent up to now is 83.5 secs
total energy = -642.17263217 Ry
Harris-Foulkes estimate = -642.17368932 Ry
estimated scf accuracy < 0.00241671 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 = 4.83E-06, avg # of iterations = 3.2
negative rho (up, down): 4.978E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7570 magn: 0.0031 constr: 0.0000
atom: 2 charge: 7.8038 magn: -0.0006 constr: 0.0000
atom: 3 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 4 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 5 charge: 5.4480 magn: 0.0024 constr: 0.0000
total cpu time spent up to now is 92.2 secs
total energy = -642.17326898 Ry
Harris-Foulkes estimate = -642.17332296 Ry
estimated scf accuracy < 0.00031250 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-07, avg # of iterations = 1.9
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7601 magn: -0.0001 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0003 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0006 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0006 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0006 constr: 0.0000
total cpu time spent up to now is 100.6 secs
total energy = -642.17324734 Ry
Harris-Foulkes estimate = -642.17328388 Ry
estimated scf accuracy < 0.00009732 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-07, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7599 magn: -0.0004 constr: 0.0000
atom: 2 charge: 7.8025 magn: -0.0002 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0003 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0003 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0003 constr: 0.0000
total cpu time spent up to now is 109.2 secs
total energy = -642.17327030 Ry
Harris-Foulkes estimate = -642.17327082 Ry
estimated scf accuracy < 0.00000347 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 = 6.93E-09, avg # of iterations = 2.5
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7594 magn: -0.0002 constr: 0.0000
atom: 2 charge: 7.8027 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 117.6 secs
total energy = -642.17326992 Ry
Harris-Foulkes estimate = -642.17327058 Ry
estimated scf accuracy < 0.00000136 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 = 2.71E-09, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: 0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 126.2 secs
total energy = -642.17327030 Ry
Harris-Foulkes estimate = -642.17327047 Ry
estimated scf accuracy < 0.00000042 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 = 8.46E-10, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 134.8 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-11, avg # of iterations = 2.8
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 143.4 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.3E-10 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-13, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 152.2 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0076 -57.0076 -57.0076 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0076 -57.0076 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0076 -24.8301 -24.8297 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8274 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5743 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8801 -24.7953
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8284 -24.8284
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4916 6.4916
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8799 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8750
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7294 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4485
7.4485 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8317 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0076 -24.8301 -24.8297 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5988 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8045 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8073 9.9316 9.9449 10.0278 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.7E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22684530 Ry
hartree contribution = 217.21054037 Ry
xc contribution = -102.07632670 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041901 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 4.977E-02 4.977E-02
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 4.977E-02 4.977E-02
total stress (Ry/bohr**3) (kbar) P= -0.42
-0.00000282 0.00000000 0.00000000 -0.42 0.00 0.00
0.00000000 -0.00000282 0.00000000 0.00 -0.42 0.00
0.00000000 0.00000000 -0.00000282 0.00 0.00 -0.42
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 0.00
0.00 -4279.16 0.00
0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.50 0.00 0.00
0.00 2297.50 0.00
0.00 0.00 2297.50
hartree stress (kbar) 26076.51 -0.00 -0.00
-0.00 26076.51 -0.00
-0.00 -0.00 26076.51
exc-cor stress (kbar) 1213.26 0.00 -0.00
0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 0.00
-0.00 0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 = -642.1732703860 Ry
Begin final coordinates
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
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 2617 1049 317 101313 25677 4169
Generating pointlists ...
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 1.00)
Starting magnetic structure
atomic species magnetization
Cu 0.500
O 0.500
Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 6.59 Mb ( 216000, 2)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.01 Mb ( 700)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.051618
Check: negative starting charge=(component2): -0.042529
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 5.267E-02 4.340E-02
Starting wfc are 38 randomized atomic wfcs
Writing output data file aiida.save
total cpu time spent up to now is 215.5 secs
per-process dynamical memory: 89.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.1
negative rho (up, down): 5.020E-02 4.686E-02
Magnetic moment per site:
atom: 1 charge: 17.4223 magn: 3.7519 constr: 0.0000
atom: 2 charge: 7.6122 magn: 0.1692 constr: 0.0000
atom: 3 charge: 5.6257 magn: 0.9939 constr: 0.0000
atom: 4 charge: 5.6257 magn: 0.9939 constr: 0.0000
atom: 5 charge: 5.6257 magn: 0.9939 constr: 0.0000
total cpu time spent up to now is 226.3 secs
total energy = -641.06345459 Ry
Harris-Foulkes estimate = -640.24610193 Ry
estimated scf accuracy < 4.52259588 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 3.44 Bohr mag/cell
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.05E-03, avg # of iterations = 3.1
negative rho (up, down): 5.029E-02 4.799E-02
Magnetic moment per site:
atom: 1 charge: 17.8044 magn: 2.6664 constr: 0.0000
atom: 2 charge: 7.9217 magn: 0.0749 constr: 0.0000
atom: 3 charge: 5.2862 magn: 0.8228 constr: 0.0000
atom: 4 charge: 5.2862 magn: 0.8228 constr: 0.0000
atom: 5 charge: 5.2862 magn: 0.8228 constr: 0.0000
total cpu time spent up to now is 235.1 secs
total energy = -640.58493653 Ry
Harris-Foulkes estimate = -642.83327755 Ry
estimated scf accuracy < 5.97520435 Ry
total magnetization = 1.31 Bohr mag/cell
absolute magnetization = 2.08 Bohr mag/cell
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.05E-03, avg # of iterations = 2.5
negative rho (up, down): 4.990E-02 4.937E-02
Magnetic moment per site:
atom: 1 charge: 17.4363 magn: 1.4264 constr: 0.0000
atom: 2 charge: 8.0507 magn: -0.0536 constr: 0.0000
atom: 3 charge: 5.3336 magn: 0.3609 constr: 0.0000
atom: 4 charge: 5.3336 magn: 0.3609 constr: 0.0000
atom: 5 charge: 5.3336 magn: 0.3609 constr: 0.0000
total cpu time spent up to now is 243.8 secs
total energy = -641.39580964 Ry
Harris-Foulkes estimate = -642.13767488 Ry
estimated scf accuracy < 2.16172470 Ry
total magnetization = 1.93 Bohr mag/cell
absolute magnetization = 2.49 Bohr mag/cell
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.32E-03, avg # of iterations = 3.0
negative rho (up, down): 4.956E-02 4.967E-02
Magnetic moment per site:
atom: 1 charge: 17.5289 magn: 0.6566 constr: 0.0000
atom: 2 charge: 7.9096 magn: -0.0847 constr: 0.0000
atom: 3 charge: 5.4413 magn: 0.1383 constr: 0.0000
atom: 4 charge: 5.4413 magn: 0.1383 constr: 0.0000
atom: 5 charge: 5.4413 magn: 0.1383 constr: 0.0000
total cpu time spent up to now is 252.5 secs
total energy = -642.10799774 Ry
Harris-Foulkes estimate = -642.63784442 Ry
estimated scf accuracy < 1.85070610 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.56 Bohr mag/cell
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-03, avg # of iterations = 2.0
negative rho (up, down): 4.963E-02 4.980E-02
Magnetic moment per site:
atom: 1 charge: 17.6273 magn: 0.3827 constr: 0.0000
atom: 2 charge: 7.8337 magn: -0.0731 constr: 0.0000
atom: 3 charge: 5.4436 magn: 0.0692 constr: 0.0000
atom: 4 charge: 5.4436 magn: 0.0692 constr: 0.0000
atom: 5 charge: 5.4436 magn: 0.0692 constr: 0.0000
total cpu time spent up to now is 260.9 secs
total energy = -642.17261298 Ry
Harris-Foulkes estimate = -642.24202956 Ry
estimated scf accuracy < 0.33838837 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.29 Bohr mag/cell
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 2.5
negative rho (up, down): 4.976E-02 4.987E-02
Magnetic moment per site:
atom: 1 charge: 17.7135 magn: 0.1960 constr: 0.0000
atom: 2 charge: 7.8103 magn: -0.0398 constr: 0.0000
atom: 3 charge: 5.4495 magn: 0.0267 constr: 0.0000
atom: 4 charge: 5.4495 magn: 0.0267 constr: 0.0000
atom: 5 charge: 5.4495 magn: 0.0267 constr: 0.0000
total cpu time spent up to now is 269.5 secs
total energy = -642.16263718 Ry
Harris-Foulkes estimate = -642.19339408 Ry
estimated scf accuracy < 0.11753414 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.35E-04, avg # of iterations = 2.4
negative rho (up, down): 4.979E-02 4.983E-02
Magnetic moment per site:
atom: 1 charge: 17.7659 magn: -0.0052 constr: 0.0000
atom: 2 charge: 7.7951 magn: -0.0106 constr: 0.0000
atom: 3 charge: 5.4502 magn: -0.0081 constr: 0.0000
atom: 4 charge: 5.4502 magn: -0.0081 constr: 0.0000
atom: 5 charge: 5.4502 magn: -0.0081 constr: 0.0000
total cpu time spent up to now is 278.0 secs
total energy = -642.16989410 Ry
Harris-Foulkes estimate = -642.17426213 Ry
estimated scf accuracy < 0.01256748 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.51E-05, avg # of iterations = 3.9
negative rho (up, down): 4.978E-02 4.979E-02
Magnetic moment per site:
atom: 1 charge: 17.7528 magn: -0.0091 constr: 0.0000
atom: 2 charge: 7.8044 magn: -0.0035 constr: 0.0000
atom: 3 charge: 5.4482 magn: -0.0002 constr: 0.0000
atom: 4 charge: 5.4482 magn: -0.0002 constr: 0.0000
atom: 5 charge: 5.4482 magn: -0.0002 constr: 0.0000
total cpu time spent up to now is 286.9 secs
total energy = -642.17278092 Ry
Harris-Foulkes estimate = -642.17353436 Ry
estimated scf accuracy < 0.00155983 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 = 3.12E-06, avg # of iterations = 3.3
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7571 magn: 0.0043 constr: 0.0000
atom: 2 charge: 7.8038 magn: -0.0007 constr: 0.0000
atom: 3 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 4 charge: 5.4480 magn: 0.0024 constr: 0.0000
atom: 5 charge: 5.4480 magn: 0.0024 constr: 0.0000
total cpu time spent up to now is 295.6 secs
total energy = -642.17325884 Ry
Harris-Foulkes estimate = -642.17335650 Ry
estimated scf accuracy < 0.00044397 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.88E-07, avg # of iterations = 1.7
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7602 magn: 0.0005 constr: 0.0000
atom: 2 charge: 7.8025 magn: -0.0002 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0005 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0005 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0005 constr: 0.0000
total cpu time spent up to now is 304.0 secs
total energy = -642.17324774 Ry
Harris-Foulkes estimate = -642.17328286 Ry
estimated scf accuracy < 0.00009215 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7598 magn: -0.0004 constr: 0.0000
atom: 2 charge: 7.8025 magn: -0.0002 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0002 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0002 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0002 constr: 0.0000
total cpu time spent up to now is 312.6 secs
total energy = -642.17327013 Ry
Harris-Foulkes estimate = -642.17327084 Ry
estimated scf accuracy < 0.00000366 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 = 7.32E-09, avg # of iterations = 2.7
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7594 magn: -0.0002 constr: 0.0000
atom: 2 charge: 7.8027 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0001 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 321.2 secs
total energy = -642.17327013 Ry
Harris-Foulkes estimate = -642.17327049 Ry
estimated scf accuracy < 0.00000074 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 = 1.47E-09, avg # of iterations = 3.1
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0001 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 329.8 secs
total energy = -642.17327035 Ry
Harris-Foulkes estimate = -642.17327043 Ry
estimated scf accuracy < 0.00000020 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 = 4.07E-10, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 338.4 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.3E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-12, avg # of iterations = 3.0
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: 0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 347.2 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 1.5E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-12, avg # of iterations = 2.8
negative rho (up, down): 4.977E-02 4.977E-02
Magnetic moment per site:
atom: 1 charge: 17.7596 magn: -0.0000 constr: 0.0000
atom: 2 charge: 7.8026 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.4483 magn: -0.0000 constr: 0.0000
atom: 4 charge: 5.4483 magn: -0.0000 constr: 0.0000
atom: 5 charge: 5.4483 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 355.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0076 -57.0076 -57.0076 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8653 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0076 -57.0076 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0076 -24.8301 -24.8297 -24.8013
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5743 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0076 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9681 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4916 6.4916
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9265 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7116 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9598 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2032
10.2032 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0279 10.0734
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3990 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8301 -24.8297 -24.8013
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9996
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0114
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0076 -24.9081 -24.8802 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8265 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7116 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2031
10.2031 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9042 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0278 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 3.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22685799 Ry
hartree contribution = 217.21055579 Ry
xc contribution = -102.07632943 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041901 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 4.977E-02 4.977E-02
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000
atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 4.977E-02 4.977E-02
total stress (Ry/bohr**3) (kbar) P= -0.41
-0.00000277 0.00000000 0.00000000 -0.41 0.00 0.00
0.00000000 -0.00000277 0.00000000 0.00 -0.41 0.00
0.00000000 0.00000000 -0.00000277 0.00 0.00 -0.41
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 0.00
0.00 -4279.16 0.00
0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.50 0.00 0.00
0.00 2297.50 0.00
0.00 0.00 2297.50
hartree stress (kbar) 26076.51 -0.00 -0.00
-0.00 26076.51 0.00
-0.00 0.00 26076.51
exc-cor stress (kbar) 1213.26 0.00 -0.00
0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 -0.00
-0.00 -0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 : 20.17s CPU 20.39s WALL ( 2 calls)
electrons : 275.19s CPU 278.20s WALL ( 2 calls)
forces : 25.55s CPU 25.70s WALL ( 2 calls)
stress : 69.52s CPU 70.11s WALL ( 2 calls)
Called by init_run:
wfcinit : 1.29s CPU 1.30s WALL ( 2 calls)
potinit : 2.93s CPU 2.97s WALL ( 2 calls)
Called by electrons:
c_bands : 48.55s CPU 48.83s WALL ( 32 calls)
sum_band : 109.31s CPU 110.44s WALL ( 32 calls)
v_of_rho : 14.26s CPU 14.38s WALL ( 34 calls)
v_h : 0.50s CPU 0.50s WALL ( 34 calls)
v_xc : 15.26s CPU 15.42s WALL ( 38 calls)
newd : 105.99s CPU 107.33s WALL ( 34 calls)
mix_rho : 2.28s CPU 2.29s WALL ( 32 calls)
Called by c_bands:
init_us_2 : 1.17s CPU 1.18s WALL ( 350 calls)
cegterg : 42.60s CPU 42.80s WALL ( 160 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 160 calls)
addusdens : 96.22s CPU 97.22s WALL ( 32 calls)
Called by *egterg:
h_psi : 34.87s CPU 35.11s WALL ( 637 calls)
s_psi : 1.83s CPU 1.84s WALL ( 637 calls)
g_psi : 0.24s CPU 0.24s WALL ( 467 calls)
cdiaghg : 1.04s CPU 1.01s WALL ( 627 calls)
cegterg:over : 1.62s CPU 1.67s WALL ( 467 calls)
cegterg:upda : 1.39s CPU 1.36s WALL ( 467 calls)
cegterg:last : 0.66s CPU 0.65s WALL ( 165 calls)
Called by h_psi:
h_psi:vloc : 31.09s CPU 31.29s WALL ( 637 calls)
h_psi:vnl : 3.56s CPU 3.59s WALL ( 637 calls)
add_vuspsi : 1.85s CPU 1.89s WALL ( 637 calls)
General routines
calbec : 2.41s CPU 2.40s WALL ( 817 calls)
fft : 7.96s CPU 8.03s WALL ( 1122 calls)
ffts : 0.19s CPU 0.19s WALL ( 132 calls)
fftw : 31.37s CPU 31.45s WALL ( 28772 calls)
interpolate : 1.42s CPU 1.42s WALL ( 132 calls)
Parallel routines
fft_scatter : 4.82s CPU 4.80s WALL ( 30026 calls)
PWSCF : 6m31.08s CPU 6m37.82s WALL
This run was terminated on: 19:15:35 27Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 2915963 resources: utime ~3151s, stime ~21s, Rss ~252140, inblocks ~251298, outblocks ~231935
;
.
218 aiida/nodes/de/b2/c9c6-5fb6-47c6-bea2-a576856e4a1c/path/data-file.xml
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o_pbesol_v1.2.uspp.F.UPF
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ta_pbesol_v1.uspp.F.UPF
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;
.
219 aiida/nodes/e3/ . . ? ? . .
220 aiida/nodes/e3/aa/ . . ? ? . .
221 aiida/nodes/e3/aa/ee29-1116-4973-9b98-46bd8e3dec66/ . . ? ? . .
222 aiida/nodes/e3/aa/ee29-1116-4973-9b98-46bd8e3dec66/path/ . . ? ? . .
223
aiida/nodes/e3/aa/ee29-1116-4973-9b98-46bd8e3dec66/path/absolute_magnetization.npy
cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ?
;=93NUMPY=01=00F=00{'descr': ' matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.094147
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.607E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 13.2 secs
per-process dynamical memory: 74.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 9.733E-02 0.000E+00
total cpu time spent up to now is 19.2 secs
total energy = -641.56247496 Ry
Harris-Foulkes estimate = -642.57617090 Ry
estimated scf accuracy < 1.29844581 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-03, avg # of iterations = 4.0
negative rho (up, down): 9.783E-02 0.000E+00
total cpu time spent up to now is 25.6 secs
total energy = -638.92366412 Ry
Harris-Foulkes estimate = -643.18704923 Ry
estimated scf accuracy < 18.90328496 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-03, avg # of iterations = 3.3
negative rho (up, down): 9.820E-02 0.000E+00
total cpu time spent up to now is 31.9 secs
total energy = -642.08499000 Ry
Harris-Foulkes estimate = -642.66340785 Ry
estimated scf accuracy < 2.00253290 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-03, avg # of iterations = 2.3
negative rho (up, down): 9.911E-02 0.000E+00
total cpu time spent up to now is 37.9 secs
total energy = -642.18769265 Ry
Harris-Foulkes estimate = -642.28850348 Ry
estimated scf accuracy < 0.39429926 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.89E-04, avg # of iterations = 1.5
negative rho (up, down): 9.919E-02 0.000E+00
total cpu time spent up to now is 43.9 secs
total energy = -642.19605367 Ry
Harris-Foulkes estimate = -642.20474086 Ry
estimated scf accuracy < 0.13671241 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-04, avg # of iterations = 1.9
negative rho (up, down): 9.921E-02 0.000E+00
total cpu time spent up to now is 49.8 secs
total energy = -642.18978476 Ry
Harris-Foulkes estimate = -642.19967484 Ry
estimated scf accuracy < 0.09718484 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.94E-04, avg # of iterations = 1.3
negative rho (up, down): 9.943E-02 0.000E+00
total cpu time spent up to now is 55.8 secs
total energy = -642.16769606 Ry
Harris-Foulkes estimate = -642.19081664 Ry
estimated scf accuracy < 0.06442264 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 61.8 secs
total energy = -642.17369745 Ry
Harris-Foulkes estimate = -642.17434508 Ry
estimated scf accuracy < 0.00510113 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-05, avg # of iterations = 3.0
negative rho (up, down): 9.956E-02 0.000E+00
total cpu time spent up to now is 67.9 secs
total energy = -642.17284697 Ry
Harris-Foulkes estimate = -642.17395572 Ry
estimated scf accuracy < 0.00271583 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.43E-06, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 74.0 secs
total energy = -642.17328526 Ry
Harris-Foulkes estimate = -642.17328009 Ry
estimated scf accuracy < 0.00005105 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 80.1 secs
total energy = -642.17327767 Ry
Harris-Foulkes estimate = -642.17329737 Ry
estimated scf accuracy < 0.00010711 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.4
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 86.1 secs
total energy = -642.17326564 Ry
Harris-Foulkes estimate = -642.17327989 Ry
estimated scf accuracy < 0.00004139 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.28E-08, avg # of iterations = 2.5
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 92.1 secs
total energy = -642.17327025 Ry
Harris-Foulkes estimate = -642.17327045 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 98.2 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.11E-11, avg # of iterations = 3.4
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 104.4 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-11, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 110.4 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 6.4E-10 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-12, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 116.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2205 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4484
7.4484 7.7071 8.1743 8.1743 9.7466 9.7851 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0076 -57.0076 -24.8854 -24.8001 -24.8001
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1260 10.1877
10.1877 11.5602 12.5582 13.6960 13.6960 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0076 -57.0076 -24.9122 -24.7989 -24.7989
-8.4031 -7.8409 -6.8318 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8753 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8301 -24.8297 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9995
10.0845 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0076 -24.8841 -24.8275 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0076 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0077 -57.0077 -57.0076 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0956 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0076 -24.9081 -24.8801 -24.7954
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1259 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0076 -24.9067 -24.9067 -24.7942
-8.1010 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2022 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8285 -24.8285
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8996 10.1454
10.1454 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2202 -57.0077 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9095 -24.8252 -24.8248
-8.0446 -7.5989 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1145 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0077 -57.0077 -57.0077 -24.8804 -24.8800 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0077 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1766
10.1766 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0077 -57.0077 -57.0077 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9282 9.9282 9.9310 10.2031
10.2031 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0077 -57.0077 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0278 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0077 -24.9028 -24.9028 -24.8751
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9929 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8523 9.8523 9.8523 10.0044
10.0044 11.8616 15.8804 15.8804 15.8804 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7485 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 2.0E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22684735 Ry
hartree contribution = 217.21054295 Ry
xc contribution = -102.07632723 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041901 Ry
convergence has been achieved in 17 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 -0.00000000
atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.41
-0.00000280 0.00000000 0.00000000 -0.41 0.00 0.00
0.00000000 -0.00000280 0.00000000 0.00 -0.41 0.00
0.00000000 0.00000000 -0.00000280 0.00 0.00 -0.41
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.16 0.00 0.00
0.00 -4279.16 0.00
0.00 0.00 -4279.16
nonloc. stress (kbar) 2297.50 0.00 0.00
0.00 2297.50 0.00
0.00 0.00 2297.50
hartree stress (kbar) 26076.51 -0.00 -0.00
-0.00 26076.51 -0.00
-0.00 -0.00 26076.51
exc-cor stress (kbar) 1213.26 0.00 -0.00
0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 0.00
-0.00 0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 = -642.1732703859 Ry
Begin final coordinates
new unit-cell volume = 408.44901 a.u.^3 ( 60.52590 Ang^3 )
CELL_PARAMETERS (angstrom)
3.926272267 0.000000000 0.000000000
0.000000000 3.926272267 0.000000000
0.000000000 0.000000000 3.926272267
ATOMIC_POSITIONS (angstrom)
Cu 0.000000000 0.000000000 0.000000000
Ta 1.963136134 1.963136134 1.963136134
O 1.963136134 1.963136134 0.000000000
O 1.963136134 0.000000000 1.963136134
O 0.000000000 1.963136134 1.963136134
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 2617 1049 317 101313 25677 4169
bravais-lattice index = 0
lattice parameter (alat) = 7.4196 a.u.
unit-cell volume = 408.4490 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 50.00
number of Kohn-Sham states= 30
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)= 7.419579 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 Cu read from file:
./pseudo/cu_pbesol_v1.2.uspp.F.UPF
MD5 check sum: 9756a2ec9488b52ead7a8e4006543bdf
Pseudo is Ultrasoft + core correction, Zval = 19.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 867 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. # 2 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
PseudoPot. # 3 for Ta read from file:
./pseudo/ta_pbesol_v1.uspp.F.UPF
MD5 check sum: 5dd23d6859724cbb2c0d9b6294d5f84c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 921 points, 7 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
l(7) = 3
Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300 1.300
1.300
atomic species valence mass pseudopotential
Cu 19.00 63.54600 Cu( 1.00)
O 6.00 15.99940 O ( 1.00)
Ta 13.00 180.94788 Ta( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ta 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: 101313 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 25677 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.48 Mb ( 3232, 30)
NL pseudopotentials 4.04 Mb ( 3232, 82)
Each V/rho on FFT grid 3.30 Mb ( 216000)
Each G-vector array 0.77 Mb ( 101313)
G-vector shells 0.01 Mb ( 700)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.92 Mb ( 3232, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each matrix 0.04 Mb ( 82, 30)
Arrays for rho mixing 26.37 Mb ( 216000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.094147
starting charge 48.99898, renormalised to 50.00000
negative rho (up, down): 9.607E-02 0.000E+00
Starting wfc are 38 randomized atomic wfcs
Writing output data file aiida.save
total cpu time spent up to now is 162.9 secs
per-process dynamical memory: 84.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 10.0
negative rho (up, down): 9.710E-02 0.000E+00
total cpu time spent up to now is 170.3 secs
total energy = -641.59565067 Ry
Harris-Foulkes estimate = -642.58318654 Ry
estimated scf accuracy < 1.26391948 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.8
negative rho (up, down): 9.765E-02 0.000E+00
total cpu time spent up to now is 176.7 secs
total energy = -639.12871926 Ry
Harris-Foulkes estimate = -643.12469829 Ry
estimated scf accuracy < 17.17040158 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 3.4
negative rho (up, down): 9.807E-02 0.000E+00
total cpu time spent up to now is 182.9 secs
total energy = -642.09890524 Ry
Harris-Foulkes estimate = -642.63986745 Ry
estimated scf accuracy < 1.87922477 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-03, avg # of iterations = 2.3
negative rho (up, down): 9.914E-02 0.000E+00
total cpu time spent up to now is 189.0 secs
total energy = -642.18634617 Ry
Harris-Foulkes estimate = -642.28585179 Ry
estimated scf accuracy < 0.38407604 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.6
negative rho (up, down): 9.922E-02 0.000E+00
total cpu time spent up to now is 194.9 secs
total energy = -642.19349572 Ry
Harris-Foulkes estimate = -642.20296517 Ry
estimated scf accuracy < 0.13122625 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-04, avg # of iterations = 2.0
negative rho (up, down): 9.924E-02 0.000E+00
total cpu time spent up to now is 200.9 secs
total energy = -642.18765146 Ry
Harris-Foulkes estimate = -642.19725475 Ry
estimated scf accuracy < 0.08825226 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.6
negative rho (up, down): 9.945E-02 0.000E+00
total cpu time spent up to now is 206.9 secs
total energy = -642.16827193 Ry
Harris-Foulkes estimate = -642.18861886 Ry
estimated scf accuracy < 0.05771083 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-04, avg # of iterations = 3.0
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 212.9 secs
total energy = -642.17305444 Ry
Harris-Foulkes estimate = -642.17416049 Ry
estimated scf accuracy < 0.00440578 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.81E-06, avg # of iterations = 3.2
negative rho (up, down): 9.957E-02 0.000E+00
total cpu time spent up to now is 219.0 secs
total energy = -642.17302061 Ry
Harris-Foulkes estimate = -642.17344681 Ry
estimated scf accuracy < 0.00104782 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-06, avg # of iterations = 3.1
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 225.1 secs
total energy = -642.17326824 Ry
Harris-Foulkes estimate = -642.17327197 Ry
estimated scf accuracy < 0.00002680 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.36E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 231.3 secs
total energy = -642.17326256 Ry
Harris-Foulkes estimate = -642.17328902 Ry
estimated scf accuracy < 0.00008096 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.36E-08, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 237.3 secs
total energy = -642.17327042 Ry
Harris-Foulkes estimate = -642.17327088 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.85E-09, avg # of iterations = 1.4
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 243.3 secs
total energy = -642.17327028 Ry
Harris-Foulkes estimate = -642.17327052 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-09, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 249.3 secs
total energy = -642.17327038 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 9.4E-09 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-11, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 255.5 secs
total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 3.1E-09 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.24E-12, avg # of iterations = 3.0
negative rho (up, down): 9.954E-02 0.000E+00
total cpu time spent up to now is 261.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8036 -24.8036 -24.8036
-8.7295 -7.8674 -7.8674 6.1898 6.1898 6.1898 7.9111 7.9111
7.9111 8.2504 8.2504 8.2504 9.7074 9.7074 9.7074 9.7361
9.7361 10.5360 11.6671 11.6671 11.6671 16.3992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.8652 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev):
-99.3872 -58.2204 -57.0077 -57.0077 -57.0077 -24.8311 -24.8024 -24.8024
-8.6075 -7.8608 -7.6876 5.6205 6.1631 6.1631 7.2138 7.4485
7.4485 7.7071 8.1743 8.1743 9.7466 9.7850 9.8910 9.9311
9.9311 11.2118 11.6332 12.3770 12.3770 16.4078
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.0080 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev):
-99.3872 -58.2203 -57.0078 -57.0077 -57.0077 -24.8854 -24.8000 -24.8000
-8.4521 -7.8476 -7.1686 4.1618 6.0853 6.0853 6.1497 6.8189
6.8189 7.3740 8.1228 8.1228 9.8303 9.8845 10.1259 10.1876
10.1876 11.5602 12.5582 13.6961 13.6961 16.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9982
0.9982 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.9121 -24.7989 -24.7989
-8.4031 -7.8409 -6.8317 3.3485 5.8420 6.0208 6.0208 6.6056
6.6056 7.2305 8.1038 8.1038 9.8752 9.9352 10.2205 10.2916
10.2916 11.5206 13.6461 14.3461 14.3461 15.2771
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9912
0.9912 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8301 -24.8296 -24.8012
-8.4707 -7.7499 -7.6265 5.3965 5.7453 6.1390 6.5428 7.1838
7.3640 7.4804 7.9492 8.0161 9.7895 9.8538 9.8791 9.9995
10.0844 11.5991 12.3233 12.4060 13.0174 16.8754
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1667 0.3333 ( 3201 PWs) bands (ev):
-99.3872 -58.2202 -57.0078 -57.0077 -57.0077 -24.8841 -24.8274 -24.7989
-8.3077 -7.6938 -7.1560 4.1641 5.0905 5.9868 6.0687 6.6639
6.7729 7.4654 7.8303 7.9532 9.8917 9.9299 10.0400 10.1665
10.1856 12.3364 12.6988 13.7047 14.1455 16.7017
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9988
0.9983 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1667-0.5000 ( 3220 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9108 -24.8262 -24.7977
-8.2610 -7.6832 -6.8196 3.3539 4.8153 5.9522 6.0068 6.4694
6.5580 7.4702 7.8075 7.8561 9.9529 9.9563 10.1758 10.1777
10.2492 12.3241 13.5503 14.3623 14.7042 15.7445
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985
0.9953 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0078 -57.0077 -24.8817 -24.8812 -24.7965
-8.1647 -7.2098 -7.0886 4.1009 4.1968 4.4271 6.0269 6.2989
6.8971 7.0191 7.5744 8.5106 9.8938 10.0890 10.0955 10.0985
10.1728 13.2127 13.6612 13.7729 14.9549 17.0113
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996
0.9986 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9081 -24.8801 -24.7953
-8.1305 -7.1403 -6.7948 3.3646 3.9682 4.2362 5.9797 6.1399
6.8023 7.0306 7.5169 8.6282 9.9676 9.9969 10.1258 10.1596
10.2222 13.5929 13.7241 14.3989 15.4126 16.6498
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9989
0.9969 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9067 -24.9067 -24.7942
-8.1009 -6.7823 -6.7823 3.3511 3.3874 3.6632 5.9665 5.9665
6.9055 6.9055 7.4447 8.8511 9.9251 9.9488 10.2021 10.2150
10.2150 13.6909 14.4200 14.4200 15.9239 17.2694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9972
0.9972 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.1667 ( 3188 PWs) bands (ev):
-99.3872 -58.2203 -57.0077 -57.0077 -57.0077 -24.8291 -24.8284 -24.8284
-8.2984 -7.6196 -7.6196 5.2343 5.6870 5.6870 6.4917 6.4917
6.6667 7.7595 7.7595 8.1674 9.8097 9.8097 9.8995 10.1453
10.1453 11.6773 12.9530 12.9530 13.1481 18.0151
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9991 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667 0.3333 ( 3209 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.8828 -24.8264 -24.8260
-8.0963 -7.6058 -7.1446 4.1684 4.9698 5.3981 5.7921 6.0739
6.6442 7.5631 7.7808 8.1428 9.8859 9.9723 9.9798 10.1497
10.2568 12.4923 13.0943 14.0950 14.1504 17.0080
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991
0.9947 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1667-0.5000 ( 3232 PWs) bands (ev):
-99.3872 -58.2201 -57.0078 -57.0077 -57.0077 -24.9094 -24.8252 -24.8248
-8.0446 -7.5988 -6.8083 3.3599 4.6944 5.1974 5.7321 6.0160
6.6867 7.4192 7.7881 8.0457 9.9264 10.0653 10.1144 10.1350
10.2429 12.8051 13.4196 14.6386 14.7117 16.2362
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9993
0.9957 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333 0.3333 ( 3215 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.8804 -24.8799 -24.8238
-7.8776 -7.1929 -7.0809 4.1295 4.2021 4.4685 5.2454 5.4548
6.2898 7.7447 7.8033 8.5564 9.9012 9.9952 9.9976 10.1978
10.2280 13.0062 14.0019 14.0779 14.8849 17.2193
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979
0.9966 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2200 -57.0078 -57.0078 -57.0077 -24.9068 -24.8789 -24.8226
-7.8379 -7.1297 -6.7855 3.3719 4.0383 4.2456 5.0985 5.3724
6.2901 7.7179 7.8055 8.6644 9.9597 9.9812 10.0836 10.1848
10.1920 13.2489 13.9620 14.6207 15.3801 17.1191
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9983
0.9981 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0077 -24.9054 -24.9054 -24.8214
-7.8046 -6.7740 -6.7740 3.3633 3.3913 3.7478 5.1332 5.1332
6.2735 7.7768 7.7768 8.8902 9.9071 9.9644 10.1579 10.1765
10.1765 13.1474 14.6256 14.6256 15.9043 17.6183
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9985
0.9985 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev):
-99.3872 -58.2199 -57.0078 -57.0078 -57.0078 -24.8780 -24.8774 -24.8774
-7.3226 -7.0654 -7.0654 4.1556 4.2170 4.2170 4.5409 4.6537
4.6537 8.3330 8.3330 8.7239 9.9281 9.9281 9.9310 10.2031
10.2031 12.7857 14.5210 14.9178 14.9178 17.4672
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977
0.9977 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.5000 ( 3206 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0078 -24.9041 -24.8765 -24.8761
-7.2284 -7.0576 -6.7667 3.3865 4.1246 4.2475 4.2855 4.3401
4.6666 8.4419 8.5015 8.8072 9.9316 9.9449 10.0278 10.0733
10.1597 12.5838 14.7682 15.2076 15.4718 17.9206
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998
0.9989 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5000-0.5000 ( 3208 PWs) bands (ev):
-99.3872 -58.2198 -57.0078 -57.0078 -57.0078 -24.9028 -24.9028 -24.8750
-7.1358 -6.7572 -6.7572 3.3879 3.3991 3.9292 4.3083 4.3208
4.3208 8.6598 8.6598 8.9780 9.8707 9.9928 10.0135 10.0135
10.0600 12.2521 15.3423 15.3423 15.8861 18.4130
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 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
0.9998 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev):
-99.3872 -58.2197 -57.0078 -57.0078 -57.0078 -24.9015 -24.9015 -24.9015
-6.7487 -6.7487 -6.7487 3.3987 3.4030 3.4030 4.0270 4.0270
4.0270 9.0285 9.0285 9.0285 9.8522 9.8522 9.8522 10.0044
10.0044 11.8616 15.8805 15.8805 15.8805 19.0731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.7484 ev
! total energy = -642.17327039 Ry
Harris-Foulkes estimate = -642.17327039 Ry
estimated scf accuracy < 4.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -383.22692560 Ry
hartree contribution = 217.21062761 Ry
xc contribution = -102.07633364 Ry
ewald contribution = -374.08021975 Ry
smearing contrib. (-TS) = -0.00041900 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 9.954E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000
atom 5 type 2 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 3 force = 0.00000000 0.00000000 0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
atom 5 type 2 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 3 force = -0.00000000 0.00000000 -0.00000000
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 9.954E-02 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.33
-0.00000225 0.00000000 0.00000000 -0.33 0.00 0.00
0.00000000 -0.00000225 0.00000000 0.00 -0.33 0.00
0.00000000 0.00000000 -0.00000225 0.00 0.00 -0.33
kinetic stress (kbar) 30388.45 0.00 0.00
0.00 30388.45 0.00
0.00 0.00 30388.45
local stress (kbar) -4279.17 -0.00 0.00
-0.00 -4279.17 -0.00
0.00 -0.00 -4279.17
nonloc. stress (kbar) 2297.58 0.00 0.00
0.00 2297.58 0.00
0.00 0.00 2297.58
hartree stress (kbar) 26076.52 0.00 -0.00
0.00 26076.52 0.00
-0.00 0.00 26076.52
exc-cor stress (kbar) 1213.26 -0.00 -0.00
-0.00 1213.26 -0.00
-0.00 -0.00 1213.26
corecor stress (kbar) -10787.99 -0.00 -0.00
-0.00 -10787.99 -0.00
-0.00 -0.00 -10787.99
ewald stress (kbar) -44908.98 0.00 0.00
0.00 -44908.98 0.00
0.00 0.00 -44908.98
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 : 17.77s CPU 17.98s WALL ( 2 calls)
electrons : 198.97s CPU 202.05s WALL ( 2 calls)
forces : 17.40s CPU 17.51s WALL ( 2 calls)
stress : 46.99s CPU 47.56s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.74s CPU 0.76s WALL ( 2 calls)
potinit : 2.38s CPU 2.42s WALL ( 2 calls)
Called by electrons:
c_bands : 28.70s CPU 29.04s WALL ( 33 calls)
sum_band : 73.82s CPU 75.01s WALL ( 33 calls)
v_of_rho : 6.27s CPU 6.51s WALL ( 35 calls)
v_h : 0.45s CPU 0.45s WALL ( 35 calls)
v_xc : 6.41s CPU 6.67s WALL ( 39 calls)
newd : 93.78s CPU 95.05s WALL ( 35 calls)
mix_rho : 1.11s CPU 1.11s WALL ( 33 calls)
Called by c_bands:
init_us_2 : 0.62s CPU 0.66s WALL ( 216 calls)
cegterg : 25.59s CPU 25.84s WALL ( 99 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 99 calls)
addusdens : 65.46s CPU 66.57s WALL ( 33 calls)
Called by *egterg:
h_psi : 21.05s CPU 21.13s WALL ( 390 calls)
s_psi : 1.13s CPU 1.12s WALL ( 390 calls)
g_psi : 0.14s CPU 0.15s WALL ( 285 calls)
cdiaghg : 0.62s CPU 0.62s WALL ( 384 calls)
cegterg:over : 1.03s CPU 1.05s WALL ( 285 calls)
cegterg:upda : 0.82s CPU 0.84s WALL ( 285 calls)
cegterg:last : 0.42s CPU 0.40s WALL ( 102 calls)
Called by h_psi:
h_psi:vloc : 18.75s CPU 18.84s WALL ( 390 calls)
h_psi:vnl : 2.15s CPU 2.18s WALL ( 390 calls)
add_vuspsi : 1.13s CPU 1.14s WALL ( 390 calls)
General routines
calbec : 1.45s CPU 1.47s WALL ( 501 calls)
fft : 4.15s CPU 4.25s WALL ( 602 calls)
ffts : 0.08s CPU 0.09s WALL ( 68 calls)
fftw : 19.55s CPU 19.61s WALL ( 17970 calls)
interpolate : 0.62s CPU 0.64s WALL ( 68 calls)
Parallel routines
fft_scatter : 2.77s CPU 2.68s WALL ( 18640 calls)
PWSCF : 4m41.54s CPU 4m47.33s WALL
This run was terminated on: 19: 6:16 27Oct2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 2915873 resources: utime ~2268s, stime ~23s, Rss ~246556, inblocks ~215922, outblocks ~156207
;
.
248 aiida/nodes/f4/85/535d-078a-40bf-9ca0-8f6895d2e1bc/path/data-file.xml
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249 aiida/nodes/f8/ . . ? ? . .
250 aiida/nodes/f8/3b/ . . ? ? . .
251 aiida/nodes/f8/3b/2c35-bc8f-42a6-b456-9b988faf3e04/ . . ? ? . .
252 aiida/nodes/f8/3b/2c35-bc8f-42a6-b456-9b988faf3e04/path/ . . ? ? . .
253 aiida/nodes/fb/ . . ? ? . .
254 aiida/nodes/fb/c0/ . . ? ? . .
255 aiida/nodes/fb/c0/e383-beda-44f8-ac47-4aebead67057/ . . ? ? . .
256 aiida/nodes/fb/c0/e383-beda-44f8-ac47-4aebead67057/path/ . . ? ? . .
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