#------------------------------------------------------------------------------ #$Date: 2017-04-12 17:30:24 +0300 (Wed, 12 Apr 2017) $ #$Revision: 1698 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000009.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_10000009 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 'Ag 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 3.9449025826 _cell_length_b 3.9449025826 _cell_length_c 3.9449025826 _cod_data_source_file deposit.cif _cod_data_source_block 10000009 _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 366.06 _tcod_database_code 10000009 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -7275.82070424 _dft_1e_energy -2610.24064586 _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 -1255.14394214 _dft_ewald_energy -5065.58375775 _dft_fermi_energy 11.9223599209 _dft_hartree_energy 1655.14764193 _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 Ag1 0.0 0.0 0.0 Ag 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' 13b738ee-f622-4664-b4db-784a063908c9 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' ca0a5905-5fc5-4447-844d-fcbc01e23a74 ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' e530e127-3100-43a6-8ade-6149797c449c ; ; ; ; ; ; 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 cf3e950c9e94ae1872a8f4c4016e785d bc3cd8674956111b737707186a95a3e1d421949c ? 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/8b/b3/e7ed-2cc1-4852-9da0-d2c426d16334/path/ag_pbesol_v1.uspp.F.UPF", "./pseudo/ag_pbesol_v1.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": "13b738ee-f622-4664-b4db-784a063908c9"}' . 3 0/.aiida/job_tmpl.json 9efa8ac3cc7a33c817632fcf1c11e36a ec3e4c79e9679241d322c683fcddc4745d44d1b0 ? 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-34476", "stdin_name": null}' . 4 0/_aiidasubmit.sh 5cdb5f32dca44f1b0e9d061094941d90 4931b5e112b709a8a7e0b36b052bc79b096e91e3 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34476" #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 fb9f265b33e5addc5ed9e2e394cafe0e 507bd2d95cbc482bb167c417d2acea3e4a242669 ? 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 Ag 107.8682 ag_pbesol_v1.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 Ag 0.0000000000 0.0000000000 0.0000000000 Ta 1.9989084150 1.9989084150 1.9989084150 O 1.9989084150 1.9989084150 0.0000000000 O 1.9989084150 0.0000000000 1.9989084150 O 0.0000000000 1.9989084150 1.9989084150 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9978168300 0.0000000000 0.0000000000 0.0000000000 3.9978168300 0.0000000000 0.0000000000 0.0000000000 3.9978168300 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/pseudo/ag_pbesol_v1.uspp.F.UPF e60df7651760baca1c19e3e524cd6add 772c790a7046e2c9ed9ed5ade4e6e547050c2d29 ? 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 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -7.26885453300 4P 4 1 6.00 0.00000000000 1.50000000000 -4.59074186300 4D 4 2 10.00 0.00000000000 1.70000000000 -0.83647005800 5S 5 0 0.50 0.00000000000 1.50000000000 -0.56649849400 5P 5 1 0.00 0.00000000000 1.50000000000 -0.23894695300 0 Version Number Ag Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 19.00000000000 Z valence -295.59294318100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 10.00 5S 0 0.50 5P 1 0.00 0.00000000000E+00 1.21745768857E-09 2.46573546525E-09 3.74561354430E-09 5.05789189118E-09 6.40339072257E-09 7.78295101905E-09 9.19743505070E-09 1.06477269161E-08 1.21347330948E-08 1.36593830142E-08 1.52226296301E-08 1.68254500225E-08 1.84688460062E-08 2.01538447574E-08 2.18814994550E-08 2.36528899395E-08 2.54691233877E-08 2.73313350044E-08 2.92406887327E-08 3.11983779808E-08 3.32056263681E-08 3.52636884903E-08 3.73738507031E-08 3.95374319267E-08 4.17557844697E-08 4.40302948747E-08 4.63623847848E-08 4.87535118320E-08 5.12051705485E-08 5.37188933010E-08 5.62962512479E-08 5.89388553219E-08 6.16483572365E-08 6.44264505187E-08 6.72748715671E-08 7.01954007376E-08 7.31898634561E-08 7.62601313593E-08 7.94081234644E-08 8.26358073691E-08 8.59452004808E-08 8.93383712781E-08 9.28174406030E-08 9.63845829872E-08 1.00042028011E-07 1.03792061696E-07 1.07637027936E-07 1.11579329959E-07 1.15621431834E-07 1.19765860005E-07 1.24015204874E-07 1.28372122421E-07 1.32839335860E-07 1.37419637347E-07 1.42115889717E-07 1.46931028282E-07 1.51868062661E-07 1.56930078659E-07 1.62120240203E-07 1.67441791312E-07 1.72898058128E-07 1.78492450997E-07 1.84228466595E-07 1.90109690119E-07 1.96139797526E-07 2.02322557829E-07 2.08661835454E-07 2.15161592655E-07 2.21825891994E-07 2.28658898874E-07 2.35664884147E-07 2.42848226781E-07 2.50213416600E-07 2.57765057086E-07 2.65507868262E-07 2.73446689636E-07 2.81586483229E-07 2.89932336679E-07 2.98489466414E-07 3.07263220921E-07 3.16259084079E-07 3.25482678598E-07 3.34939769524E-07 3.44636267847E-07 3.54578234193E-07 3.64771882615E-07 3.75223584476E-07 3.85939872430E-07 3.96927444504E-07 4.08193168290E-07 4.19744085231E-07 4.31587415026E-07 4.43730560143E-07 4.56181110442E-07 4.68946847922E-07 4.82035751586E-07 4.95456002423E-07 5.09215988527E-07 5.23324310338E-07 5.37789786016E-07 5.52621456955E-07 5.67828593430E-07 5.83420700399E-07 5.99407523435E-07 6.15799054822E-07 6.32605539802E-07 6.49837482975E-07 6.67505654867E-07 6.85621098659E-07 7.04195137094E-07 7.23239379551E-07 7.42765729301E-07 7.62786390948E-07 7.83313878058E-07 8.04361020978E-07 8.25940974858E-07 8.48067227871E-07 8.70753609646E-07 8.94014299910E-07 9.17863837351E-07 9.42317128707E-07 9.67389458081E-07 9.93096496495E-07 1.01945431168E-06 1.04647937814E-06 1.07418858742E-06 1.10259925866E-06 1.13172914947E-06 1.16159646698E-06 1.19221987923E-06 1.22361852685E-06 1.25581203503E-06 1.28882052574E-06 1.32266463037E-06 1.35736550259E-06 1.39294483157E-06 1.42942485556E-06 1.46682837574E-06 1.50517877055E-06 1.54450001023E-06 1.58481667183E-06 1.62615395457E-06 1.66853769561E-06 1.71199438616E-06 1.75655118807E-06 1.80223595080E-06 1.84907722879E-06 1.89710429939E-06 1.94634718106E-06 1.99683665222E-06 2.04860427043E-06 2.10168239213E-06 2.15610419288E-06 2.21190368807E-06 2.26911575421E-06 2.32777615070E-06 2.38792154220E-06 2.44958952153E-06 2.51281863320E-06 2.57764839744E-06 2.64411933498E-06 2.71227299231E-06 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8.10701659173E-10 8.93442255675E-10 9.83113454044E-10 1.08030817757E-09 1.18553839470E-09 1.29954489388E-09 1.42298630876E-09 1.55654450761E-09 1.70113697896E-09 1.85758229674E-09 2.02678069130E-09 2.20980534307E-09 2.40769786345E-09 2.62173214594E-09 2.85297050013E-09 3.10305048302E-09 3.37320498021E-09 3.66516178232E-09 3.98062723420E-09 4.32138565626E-09 4.68945026303E-09 5.08702779888E-09 5.51632930156E-09 5.97996645674E-09 6.48050690583E-09 7.02097917960E-09 7.60443647503E-09 8.23419390593E-09 8.91406536651E-09 9.64779544533E-09 1.04396429496E-08 1.12942315570E-08 1.22164703537E-08 1.32115362565E-08 1.42852148619E-08 1.54437454719E-08 1.66934934756E-08 1.80419153953E-08 1.94966327947E-08 2.10656783275E-08 2.27584282775E-08 2.45842049560E-08 2.65535493385E-08 2.86777438764E-08 3.09687151425E-08 3.34395597082E-08 3.61044743106E-08 3.89782879685E-08 4.20775923222E-08 4.54199467539E-08 4.90241893363E-08 5.29108592306E-08 5.71019146595E-08 6.16213112241E-08 6.64944946358E-08 7.17489095364E-08 7.74147076929E-08 8.35236509129E-08 9.01104182587E-08 9.72122801370E-08 1.04869295922E-07 1.13125132053E-07 1.22025841149E-07 1.31622345655E-07 1.41968430488E-07 1.53122864142E-07 1.65148541379E-07 1.78113230949E-07 1.92090461306E-07 2.07158797646E-07 2.23403756149E-07 2.40916343563E-07 2.59796048799E-07 2.80149364504E-07 3.02090490841E-07 3.25743826202E-07 3.51242881740E-07 3.78730744064E-07 4.08363349341E-07 4.40306972963E-07 4.74742452529E-07 5.11863290791E-07 5.51879323067E-07 5.95015981012E-07 6.41515991522E-07 6.91642202858E-07 7.45676401520E-07 8.03923716653E-07 8.66712052498E-07 9.34395182903E-07 1.00735500337E-06 1.08600183170E-06 1.17077968378E-06 1.26216545385E-06 1.36067454480E-06 1.46686174076E-06 1.58132530130E-06 1.70470976015E-06 1.83771088493E-06 1.98107750463E-06 2.13561705454E-06 2.30220024918E-06 2.48176539584E-06 2.67532466957E-06 2.88396705226E-06 3.10886865781E-06 3.35129621061E-06 3.61261545357E-06 3.89429772907E-06 4.19792998532E-06 4.52522344717E-06 4.87801962298E-06 5.25830764359E-06 5.66822901553E-06 6.11009342366E-06 6.58638744914E-06 7.09979890333E-06 7.65321420350E-06 8.24975591534E-06 8.89278225615E-06 9.58591565863E-06 1.03330628883E-05 1.11384313379E-05 1.20065602312E-05 1.29423409479E-05 1.39510451530E-05 1.50383585577E-05 1.62104060976E-05 1.74737967366E-05 1.88356461287E-05 2.03036334886E-05 2.18860321286E-05 2.35917597018E-05 2.54304368248E-05 2.74124238383E-05 2.95488991795E-05 3.18519083786E-05 3.43344371945E-05 3.70104907192E-05 3.98951553433E-05 4.30047079062E-05 4.63566894149E-05 4.99700102087E-05 5.38650616090E-05 5.80638228171E-05 6.25899913478E-05 6.74691218007E-05 7.27287537983E-05 7.83985910320E-05 8.45106550533E-05 9.10994641745E-05 9.82022478063E-05 1.05859135621E-04 1.14113407803E-04 1.23011715783E-04 1.32604381075E-04 1.42945643911E-04 1.54094006911E-04 1.66112547744E-04 1.79069283030E-04 1.93037565779E-04 2.08096492719E-04 2.24331360633E-04 2.41834163698E-04 2.60704104831E-04 2.81048175068E-04 3.02981769801E-04 3.26629335745E-04 3.52125108044E-04 3.79613863625E-04 4.09251769403E-04 4.41207267460E-04 4.75662066564E-04 5.12812169299E-04 5.52869024150E-04 5.96060745055E-04 6.42633415866E-04 6.92852549275E-04 7.47004614550E-04 8.05398673346E-04 8.68368251137E-04 9.36273202599E-04 1.00950186355E-03 1.08847331748E-03 1.17363980838E-03 1.26548944953E-03 1.36454902810E-03 1.47138716662E-03 1.58661759865E-03 1.71090283487E-03 1.84495803623E-03 1.98955528678E-03 2.14552807202E-03 2.31377631498E-03 2.49527161113E-03 2.69106305405E-03 2.90228343074E-03 3.13015594091E-03 3.37600149422E-03 3.64124651766E-03 3.92743144355E-03 4.23621990158E-03 4.56940852305E-03 4.92893768243E-03 5.31690294203E-03 5.73556749349E-03 6.18737554009E-03 6.67496665512E-03 7.20119140156E-03 7.76912795157E-03 8.38210008421E-03 9.04369654524E-03 9.75779169288E-03 1.05285678402E-02 1.13605390136E-02 1.22585764892E-02 1.32279360566E-02 1.42742870585E-02 1.54037434297E-02 1.66228964978E-02 1.79388500154E-02 1.93592569513E-02 2.08923585568E-02 2.25470251653E-02 2.43327991268E-02 2.62599395378E-02 2.83394685149E-02 3.05832191740E-02 3.30038845802E-02 3.56150676654E-02 3.84313314510E-02 4.14682490593E-02 4.47424528080E-02 4.82716815704E-02 5.20748253225E-02 5.61719656722E-02 6.05844112050E-02 6.53347256013E-02 7.04467472056E-02 7.59455975213E-02 8.18576766281E-02 8.82106429473E-02 9.50333742236E-02 1.02355907550E-01 1.10209354380E-01 1.18625788501E-01 1.27638102862E-01 1.37279833336E-01 1.47584946725E-01 1.58587590801E-01 1.70321807135E-01 1.82821205691E-01 1.96118605487E-01 2.10245645880E-01 2.25232376617E-01 2.41106839900E-01 2.57894660925E-01 2.75618670083E-01 2.94298586787E-01 3.13950800428E-01 3.34588295800E-01 3.56220773404E-01 3.78855028577E-01 4.02495656558E-01 4.27146156470E-01 4.52810509361E-01 4.79495296853E-01 5.07212415133E-01 5.35982409029E-01 5.65838403071E-01 5.96830539845E-01 6.29030725930E-01 6.62537349247E-01 6.97479433367E-01 7.34019441434E-01 7.72353623762E-01 8.12708398060E-01 8.55330782329E-01 9.00470351826E-01 9.48349601541E-01 9.99119018632E-01 1.05279267943E+00 1.10915996605E+00 1.16766927339E+00 1.22728075216E+00 1.28628780788E+00 1.34211211992E+00 1.39108571859E+00 1.42824808074E+00 1.44720914515E+00 1.44016475627E+00 1.39820530672E+00 1.31213999971E+00 1.17418048943E+00 9.81008601786E-01 7.39001200605E-01 5.04313228741E-01 1.95398817190E-01 1.36095412328E-02 -1.30425105955E-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 9 Number of nonzero Dij 1 1 6.83609600052E-01 1 2 -5.90500578205E-01 2 2 -1.29302858612E+00 3 3 5.93859541012E+00 3 4 -1.66502993534E+01 4 4 3.56730123006E+01 5 5 8.03245669874E+01 5 6 1.27335268476E+01 6 6 1.52619921271E+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 1 1 0 i j (l(j)) -2.14097783582E-01 Q_int 0.00000000000E+00 -4.31073637324E-20 -1.76822152947E-19 -4.08027697071E-19 -7.44016891238E-19 -1.19251462926E-18 -1.76170142310E-18 -2.46023827049E-18 -3.29729283582E-18 -4.28256701236E-18 -5.42632593783E-18 -6.73942853876E-18 -8.23335968303E-18 -9.92026402419E-18 -1.18129816253E-17 -1.39250854550E-17 -1.62709208519E-17 -1.88656470613E-17 -2.17252809494E-17 -2.48667430098E-17 -2.83079057801E-17 -3.20676447935E-17 -3.61658921970E-17 -4.06236931747E-17 -4.54632653200E-17 -5.07080611110E-17 -5.63828336485E-17 -6.25137058262E-17 -6.91282431100E-17 -7.62555301132E-17 -8.39262511642E-17 -9.21727750731E-17 -1.01029244313E-16 -1.10531668845E-16 -1.20718024829E-16 -1.31628358469E-16 -1.43304895256E-16 -1.55792154897E-16 -1.69137072216E-16 -1.83389124331E-16 -1.98600464441E-16 -2.14826062564E-16 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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 ; . 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 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 1.55533372328E-04 1.63488349398E-04 1.71579305700E-04 1.79808565607E-04 1.88178493228E-04 1.96691493080E-04 2.05350010784E-04 2.14156533764E-04 2.23113591964E-04 2.32223758573E-04 2.41489650766E-04 2.50913930455E-04 2.60499305052E-04 2.70248528251E-04 2.80164400814E-04 2.90249771379E-04 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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 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1.59937166224E-09 1.06955540204E-09 7.10343178425E-10 4.68460531089E-10 3.06713927747E-10 1.99317314524E-10 1.28519797439E-10 8.21896913460E-11 5.20963512425E-11 3.26973158072E-11 2.02886109326E-11 1.24140482356E-11 7.45780003839E-12 4.36566258972E-12 2.45599163840E-12 1.29268811061E-12 6.00903473935E-13 2.12167476009E-13 3.00889518926E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 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 0.00000000000E+00 5.80422042191E-07 1.17076558915E-06 1.77120023515E-06 2.38189847345E-06 3.00303574583E-06 3.63479049302E-06 4.27734420593E-06 4.93088147780E-06 5.59559005725E-06 6.27166090219E-06 6.95928823469E-06 7.65866959678E-06 8.37000590718E-06 9.09350151906E-06 9.82936427871E-06 1.05778055852E-05 1.13390404514E-05 1.21132875652E-05 1.29007693528E-05 1.37017120426E-05 1.45163457299E-05 1.53449044431E-05 1.61876262112E-05 1.70447531318E-05 1.79165314409E-05 1.88032115835E-05 1.97050482857E-05 2.06223006277E-05 2.15552321184E-05 2.25041107709E-05 2.34692091796E-05 2.44508045988E-05 2.54491790217E-05 2.64646192621E-05 2.74974170362E-05 2.85478690468E-05 2.96162770686E-05 3.07029480344E-05 3.18081941238E-05 3.29323328526E-05 3.40756871641E-05 3.52385855218E-05 3.64213620041E-05 3.76243563996E-05 3.88479143054E-05 4.00923872259E-05 4.13581326743E-05 4.26455142745E-05 4.39549018666E-05 4.52866716121E-05 4.66412061029E-05 4.80188944703E-05 4.94201324976E-05 5.08453227334E-05 5.22948746073E-05 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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 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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 ; . 11 0/aiida.out 7c1cd68a9bb2fcce58966105524a5a3c 676c9095a76f20f8cdbc752a034af2ab9973ed24 ? 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 2733 1093 325 107111 27081 4385 bravais-lattice index = 0 lattice parameter (alat) = 7.5548 a.u. unit-cell volume = 431.1866 (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)= 7.554779 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag 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 Ag 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: 107111 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27081 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 3407, 30) NL pseudopotentials 4.26 Mb ( 3407, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.82 Mb ( 107111) G-vector shells 0.82 Mb ( 107111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 3407, 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= -0.093694 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.464E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 77.2 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): 9.710E-02 0.000E+00 total cpu time spent up to now is 21.9 secs total energy = -533.77708718 Ry Harris-Foulkes estimate = -535.23667809 Ry estimated scf accuracy < 1.79554154 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.9 negative rho (up, down): 9.796E-02 0.000E+00 total cpu time spent up to now is 28.7 secs total energy = -533.46269746 Ry Harris-Foulkes estimate = -535.90332070 Ry estimated scf accuracy < 6.44476494 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.0 negative rho (up, down): 9.811E-02 0.000E+00 total cpu time spent up to now is 35.4 secs total energy = -534.76412961 Ry Harris-Foulkes estimate = -534.81025231 Ry estimated scf accuracy < 0.17037529 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.6 negative rho (up, down): 9.909E-02 0.000E+00 total cpu time spent up to now is 41.8 secs total energy = -534.74883902 Ry Harris-Foulkes estimate = -534.77350695 Ry estimated scf accuracy < 0.05562085 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.6 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 48.3 secs total energy = -534.76016427 Ry Harris-Foulkes estimate = -534.76055396 Ry estimated scf accuracy < 0.00130277 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.5 negative rho (up, down): 9.937E-02 0.000E+00 total cpu time spent up to now is 55.0 secs total energy = -534.75963169 Ry Harris-Foulkes estimate = -534.76058237 Ry estimated scf accuracy < 0.00184037 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.9 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 61.7 secs total energy = -534.76005518 Ry Harris-Foulkes estimate = -534.76006961 Ry estimated scf accuracy < 0.00003046 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-08, avg # of iterations = 2.2 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 68.3 secs total energy = -534.76006106 Ry Harris-Foulkes estimate = -534.76006128 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 74.9 secs total energy = -534.76006122 Ry Harris-Foulkes estimate = -534.76006125 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 2.6 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 81.5 secs total energy = -534.76006123 Ry Harris-Foulkes estimate = -534.76006123 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 2.0 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -78.5705 -57.5004 -42.1064 -42.1064 -42.1064 -23.9940 -23.9940 -23.9940 -7.4637 -6.6307 -6.6307 7.2779 7.2779 7.2779 8.7179 8.7179 8.8050 8.8050 8.8050 9.0146 9.0146 9.0146 9.2832 9.2832 9.2832 11.9674 12.5399 12.5399 12.5399 16.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3395 PWs) bands (ev): -78.5705 -57.5003 -42.1064 -42.1063 -42.1063 -24.0150 -23.9931 -23.9931 -7.3508 -6.6240 -6.4811 6.7134 7.2114 7.2114 8.1852 8.2180 8.2180 8.3405 8.7941 8.8325 9.0813 9.0813 9.5328 9.5413 9.5413 12.5016 12.6309 13.2243 13.2243 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3382 PWs) bands (ev): -78.5704 -57.5003 -42.1069 -42.1060 -42.1060 -24.0566 -23.9914 -23.9914 -7.1969 -6.6104 -6.0550 5.3354 7.1171 7.1171 7.3685 7.5759 7.5759 7.7011 8.8895 8.9008 8.9008 8.9465 9.9867 10.0220 10.0220 12.4231 13.9953 14.4396 14.4396 16.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -78.5704 -57.5002 -42.1070 -42.1062 -42.1062 -24.0772 -23.9905 -23.9905 -7.1459 -6.6036 -5.7799 4.5956 7.0769 7.1532 7.1532 7.2409 7.2409 7.5220 8.8484 8.8484 8.9185 9.0248 10.1497 10.2165 10.2165 12.3828 15.0272 15.0272 15.2172 16.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3389 PWs) bands (ev): -78.5704 -57.5003 -42.1065 -42.1062 -42.1061 -24.0143 -24.0139 -23.9923 -7.2265 -6.5328 -6.4278 6.5023 6.8247 7.1383 7.4147 7.8728 8.1150 8.4557 8.7215 8.8606 8.9362 9.0705 9.4565 9.5421 9.7796 12.9564 13.1680 13.2394 13.9073 17.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3375 PWs) bands (ev): -78.5704 -57.5002 -42.1067 -42.1060 -42.1060 -24.0556 -24.0123 -23.9905 -7.0670 -6.4843 -6.0425 5.3300 6.2788 6.8705 7.0236 7.3684 7.6405 8.2505 8.5496 8.7431 8.9974 9.1621 9.7559 9.8548 10.0133 13.1601 14.0810 14.4426 14.9760 17.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3386 PWs) bands (ev): -78.5704 -57.5002 -42.1070 -42.1062 -42.1061 -24.0762 -24.0114 -23.9897 -7.0187 -6.4741 -5.7676 4.5952 6.0262 6.7934 7.0538 7.0692 7.4894 8.1815 8.4220 8.6834 9.0865 9.1786 9.9126 10.0271 10.1006 13.1399 14.9991 15.0410 15.5429 16.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3387 PWs) bands (ev): -78.5704 -57.5001 -42.1068 -42.1067 -42.1062 -24.0538 -24.0535 -23.9888 -6.9292 -6.0900 -5.9804 5.2415 5.4059 5.5736 6.8545 7.0211 7.6904 8.1334 8.5253 8.7958 9.0160 9.5600 9.6592 9.7677 10.0544 14.3921 14.4947 14.7157 15.7429 17.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3394 PWs) bands (ev): -78.5704 -57.5001 -42.1071 -42.1068 -42.1062 -24.0741 -24.0527 -23.9879 -6.8957 -6.0264 -5.7428 4.5897 5.1972 5.3714 6.8115 6.8275 7.8455 7.9840 8.4558 8.8152 9.2211 9.3511 9.6231 9.8702 10.2212 14.4439 15.0712 15.2662 16.1043 17.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3388 PWs) bands (ev): -78.5704 -57.5000 -42.1069 -42.1069 -42.1062 -24.0731 -24.0731 -23.9870 -6.8685 -5.7302 -5.7302 4.5071 4.6800 4.9023 6.7067 6.7067 8.0925 8.0925 8.3821 8.8479 9.0350 9.1203 9.8277 9.8277 10.3946 15.0879 15.0879 15.5092 16.5000 17.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3380 PWs) bands (ev): -78.5704 -57.5003 -42.1064 -42.1061 -42.1061 -24.0135 -24.0131 -24.0131 -7.0755 -6.4216 -6.4216 6.3025 6.7807 6.7807 7.3223 7.3223 7.7066 8.5065 8.5065 8.8751 8.8751 9.0847 9.2569 9.9207 9.9207 12.9152 13.7596 13.7596 14.1942 18.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3380 PWs) bands (ev): -78.5704 -57.5002 -42.1067 -42.1062 -42.1062 -24.0547 -24.0115 -24.0113 -6.8846 -6.4093 -6.0320 5.3279 6.1307 6.5186 6.7259 6.9462 7.5909 8.3066 8.3473 8.6252 8.9610 9.2985 9.7136 9.8229 10.1917 13.5023 14.2123 14.8153 15.1068 18.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3378 PWs) bands (ev): -78.5704 -57.5001 -42.1069 -42.1062 -42.1062 -24.0752 -24.0106 -24.0104 -6.8322 -6.4030 -5.7573 4.5978 5.9049 6.3238 6.5877 6.9006 7.6741 8.2010 8.2417 8.4627 9.0216 9.5920 9.6013 10.0393 10.1751 13.5990 14.8808 15.3710 15.5386 17.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3375 PWs) bands (ev): -78.5704 -57.5001 -42.1067 -42.1065 -42.1062 -24.0529 -24.0525 -24.0096 -6.6819 -6.0758 -5.9755 5.2587 5.4104 5.6349 6.3272 6.5047 7.2720 8.2048 8.4201 8.8585 9.0224 9.2786 9.7575 10.0628 10.1544 14.3298 14.7944 15.0318 15.6526 18.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3382 PWs) bands (ev): -78.5704 -57.5000 -42.1069 -42.1067 -42.1063 -24.0731 -24.0517 -24.0087 -6.6429 -6.0196 -5.7365 4.5994 5.2793 5.3857 6.2209 6.3970 7.3000 8.2707 8.3077 8.8613 9.1211 9.2552 9.8652 10.0349 10.1844 14.6865 14.9578 15.3540 16.0333 18.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3392 PWs) bands (ev): -78.5704 -57.5000 -42.1070 -42.1070 -42.1064 -24.0721 -24.0721 -24.0078 -6.6117 -5.7260 -5.7260 4.5267 4.6837 5.0096 6.2262 6.2262 7.2814 8.4186 8.4186 8.9042 9.0012 9.1257 9.9511 9.9511 10.3244 14.9760 15.2987 15.2987 16.4767 18.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3380 PWs) bands (ev): -78.5704 -57.5000 -42.1067 -42.1067 -42.1065 -24.0511 -24.0507 -24.0507 -6.2110 -5.9656 -5.9656 5.2625 5.4235 5.4235 5.7144 5.8705 5.8705 8.5269 8.5269 9.0483 9.0483 9.1152 9.7815 10.2422 10.2422 14.5170 15.3361 15.5766 15.5766 18.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3366 PWs) bands (ev): -78.5704 -57.4999 -42.1070 -42.1064 -42.1063 -24.0712 -24.0500 -24.0498 -6.1238 -5.9607 -5.7238 4.6164 5.3910 5.4039 5.4412 5.6165 5.8907 8.5561 8.6546 9.0439 9.0630 9.0900 9.9937 10.1109 10.2163 14.4024 15.4529 15.8840 16.0678 19.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3376 PWs) bands (ev): -78.5704 -57.4999 -42.1069 -42.1069 -42.1064 -24.0703 -24.0703 -24.0490 -6.0390 -5.7174 -5.7174 4.5630 4.6909 5.2424 5.4641 5.6085 5.6085 8.7648 8.7648 8.9321 9.0377 9.1275 10.0724 10.0724 10.1641 14.0832 15.9697 15.9697 16.4503 19.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -78.5703 -57.4999 -42.1062 -42.1062 -42.1062 -24.0694 -24.0694 -24.0694 -5.7130 -5.7130 -5.7130 4.5265 4.6946 4.6946 5.3698 5.3698 5.3698 8.8977 8.8977 8.8977 9.1214 9.1214 10.0677 10.0677 10.0677 13.6917 16.4392 16.4392 16.4392 20.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2174 ev ! total energy = -534.76006123 Ry Harris-Foulkes estimate = -534.76006123 Ry estimated scf accuracy < 8.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -199.47568261 Ry hartree contribution = 124.19664459 Ry xc contribution = -92.09530865 Ry ewald contribution = -367.38571452 Ry smearing contrib. (-TS) = -0.00000006 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.941E-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): 9.941E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -83.16 -0.00056532 0.00000000 0.00000000 -83.16 0.00 0.00 0.00000000 -0.00056532 0.00000000 0.00 -83.16 0.00 0.00000000 0.00000000 -0.00056532 0.00 0.00 -83.16 kinetic stress (kbar) 32784.19 0.00 0.00 0.00 32784.19 0.00 0.00 0.00 32784.19 local stress (kbar) 4241.12 0.00 -0.00 0.00 4241.12 0.00 -0.00 0.00 4241.12 nonloc. stress (kbar) -1501.22 0.00 0.00 0.00 -1501.22 0.00 0.00 0.00 -1501.22 hartree stress (kbar) 14123.78 -0.00 0.00 -0.00 14123.78 0.00 0.00 0.00 14123.78 exc-cor stress (kbar) 2460.02 -0.00 -0.00 -0.00 2460.02 -0.00 -0.00 -0.00 2460.02 corecor stress (kbar) -10411.54 -0.00 -0.00 -0.00 -10411.54 -0.00 -0.00 -0.00 -10411.54 ewald stress (kbar) -41779.51 0.00 0.00 0.00 -41779.51 0.00 0.00 0.00 -41779.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -534.7600612329 Ry new trust radius = 0.0586941944 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 413.16198 a.u.^3 ( 61.22429 Ang^3 ) CELL_PARAMETERS (angstrom) 3.941315925 0.000000000 0.000000000 0.000000000 3.941315925 0.000000000 0.000000000 0.000000000 3.941315925 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 -0.000000000 0.000000000 Ta 1.970657962 1.970657962 1.970657962 O 1.970657962 1.970657962 0.000000000 O 1.970657962 0.000000000 1.970657962 O 0.000000000 1.970657962 1.970657962 Writing output data file aiida.save Check: negative starting charge= -0.093694 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094068 negative rho (up, down): 9.570E-02 0.000E+00 extrapolated charge 47.84055, renormalised to 50.00000 total cpu time spent up to now is 148.1 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.4 negative rho (up, down): 1.007E-01 0.000E+00 total cpu time spent up to now is 155.7 secs total energy = -534.11565845 Ry Harris-Foulkes estimate = -541.69675204 Ry estimated scf accuracy < 0.48855500 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-04, avg # of iterations = 3.1 negative rho (up, down): 1.003E-01 0.000E+00 total cpu time spent up to now is 162.6 secs total energy = -534.18291243 Ry Harris-Foulkes estimate = -535.40289663 Ry estimated scf accuracy < 4.32217917 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-04, avg # of iterations = 3.1 negative rho (up, down): 9.998E-02 0.000E+00 total cpu time spent up to now is 169.3 secs total energy = -534.78063393 Ry Harris-Foulkes estimate = -534.85678351 Ry estimated scf accuracy < 0.22767444 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 2.1 negative rho (up, down): 9.990E-02 0.000E+00 total cpu time spent up to now is 175.8 secs total energy = -534.78073874 Ry Harris-Foulkes estimate = -534.79318027 Ry estimated scf accuracy < 0.07913631 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.2 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 182.3 secs total energy = -534.78084019 Ry Harris-Foulkes estimate = -534.78216959 Ry estimated scf accuracy < 0.05087120 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.0 negative rho (up, down): 9.992E-02 0.000E+00 total cpu time spent up to now is 188.7 secs total energy = -534.78157432 Ry Harris-Foulkes estimate = -534.78096918 Ry estimated scf accuracy < 0.04690869 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 1.0 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 195.1 secs total energy = -534.75956709 Ry Harris-Foulkes estimate = -534.78159480 Ry estimated scf accuracy < 0.04809761 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 2.4 negative rho (up, down): 9.951E-02 0.000E+00 total cpu time spent up to now is 201.8 secs total energy = -534.76601246 Ry Harris-Foulkes estimate = -534.76615866 Ry estimated scf accuracy < 0.00339569 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 2.5 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 208.3 secs total energy = -534.76522412 Ry Harris-Foulkes estimate = -534.76608347 Ry estimated scf accuracy < 0.00326670 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-06, avg # of iterations = 2.0 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 214.8 secs total energy = -534.76515984 Ry Harris-Foulkes estimate = -534.76539701 Ry estimated scf accuracy < 0.00110769 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 1.8 negative rho (up, down): 9.953E-02 0.000E+00 total cpu time spent up to now is 221.3 secs total energy = -534.76497243 Ry Harris-Foulkes estimate = -534.76520682 Ry estimated scf accuracy < 0.00046388 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 2.3 negative rho (up, down): 9.956E-02 0.000E+00 total cpu time spent up to now is 228.0 secs total energy = -534.76504221 Ry Harris-Foulkes estimate = -534.76510248 Ry estimated scf accuracy < 0.00021685 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 1.0 negative rho (up, down): 9.952E-02 0.000E+00 total cpu time spent up to now is 234.4 secs total energy = -534.76502663 Ry Harris-Foulkes estimate = -534.76505296 Ry estimated scf accuracy < 0.00006533 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 negative rho (up, down): 9.947E-02 0.000E+00 total cpu time spent up to now is 240.9 secs total energy = -534.76502636 Ry Harris-Foulkes estimate = -534.76503180 Ry estimated scf accuracy < 0.00001029 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 247.5 secs total energy = -534.76502723 Ry Harris-Foulkes estimate = -534.76502850 Ry estimated scf accuracy < 0.00000249 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 254.2 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502779 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 260.7 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502777 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 1.7 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 267.2 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502776 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.6 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 273.8 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502776 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 2.9 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 280.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -77.8598 -56.5588 -41.4004 -41.4004 -41.4004 -23.1238 -23.1238 -23.1238 -6.9659 -6.0969 -6.0969 7.9183 7.9183 7.9183 9.3881 9.3881 9.4796 9.4796 9.4796 9.6251 9.6251 9.6251 9.9895 9.9895 9.9895 12.7554 13.3553 13.3553 13.3553 17.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1691 ( 3395 PWs) bands (ev): -77.8598 -56.5587 -41.4005 -41.4003 -41.4003 -23.1499 -23.1228 -23.1228 -6.8434 -6.0891 -5.9242 7.3524 7.8341 7.8341 8.7812 8.8074 8.8074 8.9771 9.4718 9.5105 9.8035 9.8035 10.2189 10.2314 10.2314 13.3109 13.4388 14.0749 14.0749 17.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3381 ( 3382 PWs) bands (ev): -77.8598 -56.5586 -41.4011 -41.3999 -41.3999 -23.2014 -23.1206 -23.1206 -6.6812 -6.0734 -5.4287 5.9176 7.7074 7.7074 7.9221 8.1304 8.1304 8.2578 9.5750 9.6398 9.6398 9.6407 10.7144 10.7540 10.7540 13.2198 14.8544 15.3633 15.3633 18.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5072 ( 3394 PWs) bands (ev): -77.8598 -56.5585 -41.4014 -41.4002 -41.4002 -23.2267 -23.1195 -23.1195 -6.6283 -6.0655 -5.1072 5.1229 7.6124 7.7487 7.7487 7.7663 7.7663 8.0650 9.5924 9.5924 9.6079 9.7277 10.8921 10.9653 10.9653 13.1731 15.9905 15.9905 16.1356 17.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1691 0.1691 ( 3389 PWs) bands (ev): -77.8598 -56.5586 -41.4007 -41.4003 -41.4001 -23.1490 -23.1485 -23.1217 -6.7077 -5.9830 -5.8635 7.0874 7.4765 7.7419 7.9929 8.4424 8.7603 9.0789 9.3533 9.5441 9.6680 9.7518 10.1289 10.2511 10.5033 13.7751 14.0127 14.0887 14.7928 18.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1691 0.3381 ( 3375 PWs) bands (ev): -77.8597 -56.5585 -41.4009 -41.4001 -41.4000 -23.2001 -23.1465 -23.1195 -6.5404 -5.9267 -5.4144 5.9087 6.7778 7.4982 7.5920 7.9118 8.2074 8.8840 9.1674 9.4845 9.6930 9.8629 10.4696 10.5901 10.7476 13.9995 14.9503 15.3664 15.9209 18.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1691-0.5072 ( 3386 PWs) bands (ev): -77.8598 -56.5585 -41.4014 -41.4002 -41.4001 -23.2254 -23.1453 -23.1184 -6.4909 -5.9150 -5.0930 5.1227 6.4950 7.4266 7.5886 7.6224 8.0340 8.8277 9.0283 9.4318 9.7914 9.8824 10.6493 10.7760 10.8327 13.9757 15.9285 16.0063 16.5076 17.7952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381 0.3381 ( 3387 PWs) bands (ev): -77.8597 -56.5584 -41.4010 -41.4009 -41.4002 -23.1978 -23.1973 -23.1172 -6.3996 -5.4646 -5.3441 5.7796 5.9665 6.0869 7.3885 7.5408 8.2541 8.7085 9.2827 9.4515 9.7157 10.2874 10.3890 10.5091 10.7626 15.3097 15.4237 15.6111 16.7335 18.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381-0.5072 ( 3394 PWs) bands (ev): -77.8598 -56.5583 -41.4015 -41.4010 -41.4002 -23.2228 -23.1963 -23.1161 -6.3666 -5.3937 -5.0642 5.1207 5.6218 5.9540 7.3197 7.3494 8.4055 8.5611 9.2208 9.4776 9.9264 10.0664 10.3572 10.6203 10.9400 15.3669 16.0413 16.1820 17.1249 18.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5072-0.5072 ( 3388 PWs) bands (ev): -77.8597 -56.5583 -41.4012 -41.4012 -41.4002 -23.2214 -23.2214 -23.1150 -6.3400 -5.0495 -5.0495 5.0654 5.1771 5.3112 7.2098 7.2098 8.6590 8.6590 9.1549 9.5197 9.7468 9.8248 10.5776 10.5776 11.1197 16.0609 16.0609 16.4235 17.5703 19.0679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.1691 0.1691 ( 3380 PWs) bands (ev): -77.8598 -56.5586 -41.4005 -41.4002 -41.4002 -23.1481 -23.1474 -23.1474 -6.5396 -5.8565 -5.8565 6.8545 7.4004 7.4004 7.8829 7.8829 8.4007 9.1421 9.1421 9.5571 9.5571 9.7873 9.8823 10.6494 10.6494 13.7308 14.6398 14.6398 15.0829 19.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.1691 0.3381 ( 3380 PWs) bands (ev): -77.8597 -56.5585 -41.4009 -41.4003 -41.4003 -23.1988 -23.1455 -23.1452 -6.3359 -5.8424 -5.4025 5.9026 6.6309 7.0188 7.2843 7.5818 8.2558 8.9446 8.9630 9.2585 9.6556 10.0100 10.4056 10.5560 10.9363 14.3548 15.1013 15.7632 16.0438 19.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.1691-0.5072 ( 3378 PWs) bands (ev): -77.8597 -56.5584 -41.4012 -41.4003 -41.4002 -23.2241 -23.1443 -23.1440 -6.2820 -5.8353 -5.0812 5.1257 6.3696 6.7988 7.1523 7.5446 8.3525 8.7999 8.8823 9.0781 9.7229 10.3083 10.3372 10.7619 10.9175 14.4601 15.8032 16.3583 16.4917 18.3463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.3381 0.3381 ( 3375 PWs) bands (ev): -77.8597 -56.5583 -41.4009 -41.4007 -41.4003 -23.1966 -23.1961 -23.1430 -6.1214 -5.4497 -5.3387 5.8033 5.9704 6.1449 6.8268 6.9932 7.9571 8.8244 9.0348 9.5268 9.7215 9.9973 10.4505 10.7989 10.8884 15.2211 15.7397 15.9562 16.6326 19.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.3381-0.5072 ( 3382 PWs) bands (ev): -77.8597 -56.5583 -41.4012 -41.4009 -41.4004 -23.2215 -23.1951 -23.1419 -6.0827 -5.3867 -5.0572 5.1308 5.7078 5.9685 6.6943 6.8950 7.9980 8.8887 8.9149 9.5293 9.8268 9.9728 10.5860 10.7700 10.9029 15.6195 15.8496 16.3197 17.0557 19.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691-0.5072-0.5072 ( 3392 PWs) bands (ev): -77.8597 -56.5582 -41.4013 -41.4013 -41.4005 -23.2203 -23.2203 -23.1408 -6.0523 -5.0450 -5.0450 5.0871 5.1810 5.4237 6.7006 6.7006 7.9962 9.0292 9.0292 9.5826 9.7095 9.8321 10.6853 10.6853 11.0412 15.8332 16.2794 16.2794 17.5472 19.8234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3381 0.3381 0.3381 ( 3380 PWs) bands (ev): -77.8597 -56.5582 -41.4010 -41.4010 -41.4007 -23.1943 -23.1938 -23.1938 -5.5861 -5.3279 -5.3279 5.8072 5.9808 5.9808 6.2720 6.3290 6.3290 9.1682 9.1682 9.7496 9.7496 9.8260 10.4409 10.9742 10.9742 15.3711 16.2753 16.5743 16.5743 19.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3381 0.3381-0.5072 ( 3366 PWs) bands (ev): -77.8597 -56.5582 -41.4013 -41.4005 -41.4005 -23.2191 -23.1929 -23.1927 -5.4938 -5.3224 -5.0430 5.1506 5.8252 5.9992 6.0033 6.0585 6.3761 9.2059 9.3080 9.7361 9.7676 9.8003 10.6788 10.8235 10.9398 15.2181 16.4358 16.8948 17.1049 20.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3381-0.5072-0.5072 ( 3376 PWs) bands (ev): -77.8597 -56.5581 -41.4012 -41.4012 -41.4006 -23.2179 -23.2179 -23.1916 -5.4047 -5.0359 -5.0359 5.1311 5.1889 5.6678 6.0515 6.0515 6.0604 9.4344 9.4344 9.6330 9.7340 9.8370 10.7729 10.7729 10.8594 14.8702 16.9954 16.9954 17.5187 20.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5072-0.5072-0.5072 ( 3328 PWs) bands (ev): -77.8596 -56.5580 -41.4004 -41.4004 -41.4004 -23.2167 -23.2167 -23.2167 -5.0313 -5.0313 -5.0313 5.1315 5.1928 5.1928 5.8014 5.8014 5.8014 9.5948 9.5948 9.5948 9.8320 9.8320 10.7469 10.7469 10.7469 14.4531 17.5061 17.5061 17.5061 21.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9718 ev ! total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502776 Ry estimated scf accuracy < 5.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -191.33053645 Ry hartree contribution = 121.48032584 Ry xc contribution = -92.26242878 Ry ewald contribution = -372.65238835 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.949E-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): 9.949E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 5.80 0.00003943 0.00000000 0.00000000 5.80 0.00 0.00 0.00000000 0.00003943 0.00000000 0.00 5.80 0.00 0.00000000 0.00000000 0.00003943 0.00 0.00 5.80 kinetic stress (kbar) 34322.83 0.00 0.00 0.00 34322.83 0.00 0.00 0.00 34322.83 local stress (kbar) 5403.51 -0.00 0.00 -0.00 5403.51 -0.00 0.00 -0.00 5403.51 nonloc. stress (kbar) -1592.60 0.00 0.00 0.00 -1592.60 0.00 0.00 0.00 -1592.60 hartree stress (kbar) 14417.57 0.00 0.00 0.00 14417.57 0.00 0.00 0.00 14417.57 exc-cor stress (kbar) 2551.88 0.00 -0.00 0.00 2551.88 -0.00 -0.00 -0.00 2551.88 corecor stress (kbar) -10870.13 0.00 -0.00 0.00 -10870.13 -0.00 -0.00 -0.00 -10870.13 ewald stress (kbar) -44227.25 0.00 0.00 0.00 -44227.25 0.00 0.00 0.00 -44227.25 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 = -534.7600612329 Ry enthalpy new = -534.7650277606 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0036994645 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 -0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 Writing output data file aiida.save Check: negative starting charge= -0.094068 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094052 negative rho (up, down): 9.973E-02 0.000E+00 extrapolated charge 50.13489, renormalised to 50.00000 total cpu time spent up to now is 341.0 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 347.9 secs total energy = -534.76171766 Ry Harris-Foulkes estimate = -534.33762437 Ry estimated scf accuracy < 0.00252171 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 3.0 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 354.8 secs total energy = -534.76451716 Ry Harris-Foulkes estimate = -534.76796810 Ry estimated scf accuracy < 0.00908543 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 3.0 negative rho (up, down): 9.946E-02 0.000E+00 total cpu time spent up to now is 361.5 secs total energy = -534.76514769 Ry Harris-Foulkes estimate = -534.76537541 Ry estimated scf accuracy < 0.00099296 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.1 negative rho (up, down): 9.947E-02 0.000E+00 total cpu time spent up to now is 368.0 secs total energy = -534.76509398 Ry Harris-Foulkes estimate = -534.76517364 Ry estimated scf accuracy < 0.00042673 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 2.0 negative rho (up, down): 9.948E-02 0.000E+00 total cpu time spent up to now is 374.5 secs total energy = -534.76503607 Ry Harris-Foulkes estimate = -534.76510797 Ry estimated scf accuracy < 0.00018511 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 381.0 secs total energy = -534.76504582 Ry Harris-Foulkes estimate = -534.76505375 Ry estimated scf accuracy < 0.00001836 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 2.1 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 387.6 secs total energy = -534.76504965 Ry Harris-Foulkes estimate = -534.76504841 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 394.3 secs total energy = -534.76504749 Ry Harris-Foulkes estimate = -534.76505016 Ry estimated scf accuracy < 0.00000613 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 401.1 secs total energy = -534.76504810 Ry Harris-Foulkes estimate = -534.76504826 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 2.9 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 407.8 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-12, avg # of iterations = 3.2 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 414.4 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 8.7E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-12, avg # of iterations = 1.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 420.8 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 7.4E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-12, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 427.6 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 8.3E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-12, avg # of iterations = 1.9 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 434.1 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-13, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 440.7 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 1.0E-11 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 447.1 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 4.1E-11 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 453.6 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 7.5E-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): 9.949E-02 0.000E+00 total cpu time spent up to now is 460.1 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 466.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -77.9059 -56.6199 -41.4462 -41.4462 -41.4462 -23.1802 -23.1802 -23.1802 -6.9984 -6.1316 -6.1316 7.8765 7.8765 7.8765 9.3447 9.3447 9.4359 9.4359 9.4359 9.5853 9.5853 9.5853 9.9430 9.9430 9.9430 12.7040 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3395 PWs) bands (ev): -77.9059 -56.6199 -41.4463 -41.4461 -41.4461 -23.2059 -23.1791 -23.1791 -6.8765 -6.1239 -5.9605 7.3106 7.7935 7.7935 8.7426 8.7692 8.7692 8.9353 9.4278 9.4666 9.7561 9.7561 10.1742 10.1864 10.1864 13.2583 13.3861 14.0197 14.0197 17.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3382 PWs) bands (ev): -77.9059 -56.6198 -41.4469 -41.4458 -41.4458 -23.2567 -23.1770 -23.1770 -6.7148 -6.1083 -5.4697 5.8795 7.6691 7.6691 7.8860 8.0942 8.0942 8.2217 9.5306 9.5912 9.5912 9.5956 10.6670 10.7063 10.7063 13.1681 14.7985 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5067 ( 3394 PWs) bands (ev): -77.9059 -56.6197 -41.4472 -41.4460 -41.4460 -23.2817 -23.1759 -23.1759 -6.6620 -6.1005 -5.1514 5.0884 7.5775 7.7100 7.7100 7.7321 7.7321 8.0299 9.5435 9.5435 9.5632 9.6821 10.8437 10.9165 10.9165 13.1218 15.9278 15.9278 16.0757 17.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3389 PWs) bands (ev): -77.9059 -56.6198 -41.4465 -41.4461 -41.4459 -23.2050 -23.2045 -23.1780 -6.7416 -6.0189 -5.9003 7.0495 7.4338 7.7027 7.9552 8.4055 8.7179 9.0384 9.3121 9.4998 9.6199 9.7075 10.0851 10.2050 10.4561 13.7217 13.9579 14.0336 14.7352 18.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3375 PWs) bands (ev): -77.9059 -56.6197 -41.4467 -41.4459 -41.4458 -23.2554 -23.2025 -23.1759 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4572 7.5551 7.8765 8.1705 8.8426 9.1272 9.4358 9.6478 9.8174 10.4231 10.5423 10.6998 13.9450 14.8937 15.3063 15.8595 18.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5067 ( 3386 PWs) bands (ev): -77.9059 -56.6196 -41.4471 -41.4460 -41.4459 -23.2804 -23.2014 -23.1748 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5855 7.9986 8.7853 8.9889 9.3826 9.7456 9.8367 10.6013 10.7272 10.7850 13.9214 15.8681 15.9435 16.4447 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3387 PWs) bands (ev): -77.9059 -56.6196 -41.4468 -41.4467 -41.4460 -23.2532 -23.2527 -23.1737 -6.4341 -5.5056 -5.3857 5.7458 5.9297 6.0519 7.3539 7.5070 8.2174 8.6710 9.2329 9.4089 9.6703 10.2401 10.3415 10.4608 10.7164 15.2500 15.3633 15.5528 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5067 ( 3394 PWs) bands (ev): -77.9059 -56.6195 -41.4473 -41.4468 -41.4460 -23.2778 -23.2517 -23.1726 -6.4010 -5.4352 -5.1087 5.0860 5.5941 5.9157 7.2867 7.3155 8.3691 8.5235 9.1705 9.4346 9.8805 10.0198 10.3095 10.5715 10.8931 15.3069 15.9782 16.1224 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5067-0.5067 ( 3388 PWs) bands (ev): -77.9059 -56.6195 -41.4470 -41.4470 -41.4460 -23.2765 -23.2765 -23.1715 -6.3744 -5.0943 -5.0943 5.0288 5.1446 5.2846 7.1771 7.1771 8.6220 8.6220 9.1041 9.4761 9.7006 9.7791 10.5288 10.5288 11.0724 15.9976 15.9976 16.3640 17.5006 18.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3380 PWs) bands (ev): -77.9059 -56.6198 -41.4463 -41.4460 -41.4460 -23.2041 -23.2034 -23.2034 -6.5746 -5.8933 -5.8933 6.8187 7.3603 7.3603 7.8461 7.8461 8.3548 9.1007 9.1007 9.5129 9.5129 9.7417 9.8415 10.6020 10.6020 13.6777 14.5826 14.5826 15.0250 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3380 PWs) bands (ev): -77.9059 -56.6196 -41.4467 -41.4461 -41.4461 -23.2542 -23.2016 -23.2012 -6.3718 -5.8794 -5.4437 5.8651 6.5983 6.9864 7.2482 7.5401 8.2119 8.9030 8.9229 9.2174 9.6105 9.9638 10.3604 10.5083 10.8877 14.2995 15.0434 15.7016 15.9828 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5067 ( 3378 PWs) bands (ev): -77.9059 -56.6196 -41.4470 -41.4461 -41.4460 -23.2791 -23.2004 -23.2001 -6.3179 -5.8723 -5.1256 5.0912 6.3394 6.7679 7.1158 7.5026 8.3076 8.7610 8.8404 9.0382 9.6774 10.2617 10.2894 10.7148 10.8691 14.4042 15.7432 16.2941 16.4296 18.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3375 PWs) bands (ev): -77.9059 -56.6195 -41.4467 -41.4465 -41.4461 -23.2520 -23.2515 -23.1991 -6.1580 -5.4907 -5.3804 5.7689 5.9337 6.1103 6.7943 6.9614 7.9121 8.7840 8.9949 9.4835 9.6761 9.9506 10.4054 10.7510 10.8405 15.1632 15.6783 15.8961 16.5689 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5067 ( 3382 PWs) bands (ev): -77.9059 -56.6195 -41.4470 -41.4467 -41.4462 -23.2766 -23.2505 -23.1980 -6.1193 -5.4282 -5.1018 5.0961 5.6800 5.9302 6.6635 6.8627 7.9521 8.8485 8.8755 9.4860 9.7810 9.9262 10.5391 10.7221 10.8560 15.5589 15.7918 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5067-0.5067 ( 3392 PWs) bands (ev): -77.9059 -56.6194 -41.4471 -41.4471 -41.4463 -23.2753 -23.2753 -23.1969 -6.0888 -5.0897 -5.0897 5.0504 5.1485 5.3968 6.6697 6.6697 7.9492 8.9895 8.9895 9.5386 9.6635 9.7862 10.6374 10.6374 10.9945 15.7775 16.2156 16.2156 17.4775 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3380 PWs) bands (ev): -77.9058 -56.6194 -41.4468 -41.4468 -41.4465 -23.2497 -23.2493 -23.2493 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2339 6.2991 6.2991 9.1266 9.1266 9.7041 9.7041 9.7798 10.3979 10.9264 10.9264 15.3156 16.2142 16.5094 16.5094 19.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5067 ( 3366 PWs) bands (ev): -77.9058 -56.6193 -41.4470 -41.4463 -41.4463 -23.2742 -23.2484 -23.2481 -5.5351 -5.3642 -5.0877 5.1158 5.7969 5.9607 5.9665 6.0298 6.3438 9.1638 9.2656 9.6912 9.7218 9.7542 10.6341 10.7771 10.8926 15.1650 16.3719 16.8290 17.0374 20.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5067-0.5067 ( 3376 PWs) bands (ev): -77.9058 -56.6193 -41.4470 -41.4470 -41.4464 -23.2730 -23.2730 -23.2471 -5.4462 -5.0806 -5.0806 5.0940 5.1564 5.6401 6.0211 6.0227 6.0227 9.3909 9.3909 9.5875 9.6888 9.7910 10.7272 10.7272 10.8140 14.8190 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5067-0.5067-0.5067 ( 3328 PWs) bands (ev): -77.9058 -56.6192 -41.4462 -41.4462 -41.4462 -23.2719 -23.2719 -23.2719 -5.0761 -5.0761 -5.0761 5.0917 5.1603 5.1603 5.7733 5.7733 5.7733 9.5495 9.5495 9.5495 9.7858 9.7858 10.7026 10.7026 10.7026 14.4036 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9225 ev ! total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 1.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -191.85352817 Ry hartree contribution = 121.65352504 Ry xc contribution = -92.25146771 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.949E-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): 9.949E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.45 -0.00000309 0.00000000 0.00000000 -0.45 0.00 0.00 0.00000000 -0.00000309 0.00000000 0.00 -0.45 0.00 0.00000000 0.00000000 -0.00000309 0.00 0.00 -0.45 kinetic stress (kbar) 34222.12 0.00 0.00 0.00 34222.12 0.00 0.00 0.00 34222.12 local stress (kbar) 5326.13 -0.00 0.00 -0.00 5326.13 -0.00 0.00 -0.00 5326.13 nonloc. stress (kbar) -1586.57 0.00 0.00 0.00 -1586.57 0.00 0.00 0.00 -1586.57 hartree stress (kbar) 14398.78 0.00 -0.00 0.00 14398.78 0.00 -0.00 0.00 14398.78 exc-cor stress (kbar) 2545.93 0.00 0.00 0.00 2545.93 0.00 0.00 0.00 2545.93 corecor stress (kbar) -10840.22 -0.00 -0.00 -0.00 -10840.22 -0.00 -0.00 -0.00 -10840.22 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 = -534.7650481682 Ry Begin final coordinates new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 -0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 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 2637 1057 325 102471 25821 4337 bravais-lattice index = 0 lattice parameter (alat) = 7.5548 a.u. unit-cell volume = 414.2910 (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)= 7.554779 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) = ( 0.986764 0.000000 0.000000 ) a(2) = ( 0.000000 0.986764 0.000000 ) a(3) = ( 0.000000 0.000000 0.986764 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013413 0.000000 0.000000 ) b(2) = ( 0.000000 1.013413 0.000000 ) b(3) = ( 0.000000 0.000000 1.013413 ) PseudoPot. # 1 for Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.4933821 0.4933821 0.4933821 ) 3 O tau( 3) = ( 0.4933821 0.4933821 0.0000000 ) 4 O tau( 4) = ( 0.4933821 0.0000000 0.4933821 ) 5 O tau( 5) = ( 0.0000000 0.4933821 0.4933821 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ag 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 0.1689022), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3378044), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5067067), wk = 0.0277778 k( 5) = ( 0.0000000 0.1689022 0.1689022), wk = 0.1111111 k( 6) = ( 0.0000000 0.1689022 0.3378044), wk = 0.2222222 k( 7) = ( 0.0000000 0.1689022 -0.5067067), wk = 0.1111111 k( 8) = ( 0.0000000 0.3378044 0.3378044), wk = 0.1111111 k( 9) = ( 0.0000000 0.3378044 -0.5067067), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5067067 -0.5067067), wk = 0.0277778 k( 11) = ( 0.1689022 0.1689022 0.1689022), wk = 0.0740741 k( 12) = ( 0.1689022 0.1689022 0.3378044), wk = 0.2222222 k( 13) = ( 0.1689022 0.1689022 -0.5067067), wk = 0.1111111 k( 14) = ( 0.1689022 0.3378044 0.3378044), wk = 0.2222222 k( 15) = ( 0.1689022 0.3378044 -0.5067067), wk = 0.2222222 k( 16) = ( 0.1689022 -0.5067067 -0.5067067), wk = 0.0555556 k( 17) = ( 0.3378044 0.3378044 0.3378044), wk = 0.0740741 k( 18) = ( 0.3378044 0.3378044 -0.5067067), wk = 0.1111111 k( 19) = ( 0.3378044 -0.5067067 -0.5067067), wk = 0.0555556 k( 20) = ( -0.5067067 -0.5067067 -0.5067067), 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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= -0.094053 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.500E-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 517.7 secs per-process dynamical memory: 85.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 negative rho (up, down): 9.704E-02 0.000E+00 total cpu time spent up to now is 525.1 secs total energy = -533.81029600 Ry Harris-Foulkes estimate = -535.24580903 Ry estimated scf accuracy < 1.76284791 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.6 negative rho (up, down): 9.801E-02 0.000E+00 total cpu time spent up to now is 531.5 secs total energy = -533.68029335 Ry Harris-Foulkes estimate = -535.79628604 Ry estimated scf accuracy < 5.31811390 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.0 negative rho (up, down): 9.819E-02 0.000E+00 total cpu time spent up to now is 537.8 secs total energy = -534.76427157 Ry Harris-Foulkes estimate = -534.80251492 Ry estimated scf accuracy < 0.13528894 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.7 negative rho (up, down): 9.919E-02 0.000E+00 total cpu time spent up to now is 543.8 secs total energy = -534.75475820 Ry Harris-Foulkes estimate = -534.77243445 Ry estimated scf accuracy < 0.04029124 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.9 negative rho (up, down): 9.955E-02 0.000E+00 total cpu time spent up to now is 550.0 secs total energy = -534.76305394 Ry Harris-Foulkes estimate = -534.76340859 Ry estimated scf accuracy < 0.00102923 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.3 negative rho (up, down): 9.951E-02 0.000E+00 total cpu time spent up to now is 556.3 secs total energy = -534.76280473 Ry Harris-Foulkes estimate = -534.76332671 Ry estimated scf accuracy < 0.00106555 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.5 negative rho (up, down): 9.953E-02 0.000E+00 total cpu time spent up to now is 562.5 secs total energy = -534.76301118 Ry Harris-Foulkes estimate = -534.76301188 Ry estimated scf accuracy < 0.00000141 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.2 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 569.0 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 575.2 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301326 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 581.4 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 4.1E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-13, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 587.7 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.4E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 593.8 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.7E-12 Ry iteration # 13 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 599.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1683 14.7981 15.3034 15.3034 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5067 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5067 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5067 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5067-0.5067 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5067 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5067 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5067-0.5067 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5067 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5067-0.5067 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5067-0.5067-0.5067 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 7.9E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84916584 Ry hartree contribution = 121.65111682 Ry xc contribution = -92.25138690 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 13 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= 0.48 0.00000327 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000327 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 0.00000327 0.00 0.00 0.48 kinetic stress (kbar) 34221.39 0.00 0.00 0.00 34221.39 0.00 0.00 0.00 34221.39 local stress (kbar) 5325.87 -0.00 0.00 -0.00 5325.87 0.00 0.00 0.00 5325.87 nonloc. stress (kbar) -1584.35 0.00 0.00 0.00 -1584.35 0.00 0.00 0.00 -1584.35 hartree stress (kbar) 14398.49 0.00 -0.00 0.00 14398.49 0.00 -0.00 0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 0.00 -0.00 0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 -0.00 -0.00 -10840.24 -0.00 -0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 : 20.05s CPU 20.27s WALL ( 2 calls) electrons : 406.61s CPU 413.16s WALL ( 4 calls) update_pot : 22.85s CPU 23.02s WALL ( 2 calls) forces : 46.79s CPU 47.09s WALL ( 4 calls) stress : 112.01s CPU 113.20s WALL ( 4 calls) Called by init_run: wfcinit : 0.79s CPU 0.81s WALL ( 2 calls) potinit : 2.53s CPU 2.56s WALL ( 2 calls) Called by electrons: c_bands : 55.35s CPU 56.05s WALL ( 63 calls) sum_band : 153.69s CPU 156.07s WALL ( 63 calls) v_of_rho : 11.98s CPU 12.54s WALL ( 67 calls) v_h : 0.87s CPU 0.89s WALL ( 67 calls) v_xc : 12.28s CPU 12.86s WALL ( 75 calls) newd : 194.01s CPU 196.55s WALL ( 67 calls) mix_rho : 2.14s CPU 2.17s WALL ( 63 calls) Called by c_bands: init_us_2 : 1.37s CPU 1.42s WALL ( 408 calls) cegterg : 49.67s CPU 50.28s WALL ( 189 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.02s WALL ( 189 calls) addusdens : 137.83s CPU 140.05s WALL ( 63 calls) Called by *egterg: h_psi : 40.33s CPU 40.52s WALL ( 649 calls) s_psi : 2.11s CPU 2.14s WALL ( 649 calls) g_psi : 0.32s CPU 0.32s WALL ( 454 calls) cdiaghg : 1.02s CPU 0.98s WALL ( 637 calls) cegterg:over : 2.05s CPU 2.06s WALL ( 454 calls) cegterg:upda : 1.50s CPU 1.56s WALL ( 454 calls) cegterg:last : 0.84s CPU 0.83s WALL ( 195 calls) Called by h_psi: h_psi:vloc : 35.96s CPU 36.08s WALL ( 649 calls) h_psi:vnl : 4.13s CPU 4.21s WALL ( 649 calls) add_vuspsi : 2.16s CPU 2.20s WALL ( 649 calls) General routines calbec : 2.83s CPU 2.88s WALL ( 862 calls) fft : 8.17s CPU 8.29s WALL ( 1158 calls) ffts : 0.18s CPU 0.18s WALL ( 130 calls) fftw : 37.14s CPU 37.43s WALL ( 34292 calls) interpolate : 1.24s CPU 1.26s WALL ( 130 calls) Parallel routines fft_scatter : 5.06s CPU 5.20s WALL ( 35580 calls) PWSCF : 10m14.69s CPU 10m25.56s WALL This run was terminated on: 18:57:32 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915669 resources: utime ~4943s, stime ~47s, Rss ~249120, inblocks ~261149, outblocks ~185667 ; . 12 0/data-file.xml a52bc6003a5974b13d505200c3b02dbb 949c95a1b6ce9adeecc48e21c144c9559b84bd57 ? output ;
T T F F None free 7.554778938141041E+000 7.554778938141041E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502018070E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502018070E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502018070E+000 1.013413321697305E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013413321697305E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013413321697305E+000 5 3 Ag 1.078682000000000E+002 ag_pbesol_v1.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 -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 -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 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 3268 F 102471 25821 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 4.381388643649207E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.689022202828841E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.378044405657682E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.067066608486523E-001 2.777777777777777E-002 0.000000000000000E+000 1.689022202828841E-001 1.689022202828841E-001 1.111111111111111E-001 0.000000000000000E+000 1.689022202828841E-001 3.378044405657682E-001 2.222222222222222E-001 0.000000000000000E+000 1.689022202828841E-001 -5.067066608486523E-001 1.111111111111111E-001 0.000000000000000E+000 3.378044405657682E-001 3.378044405657682E-001 1.111111111111111E-001 0.000000000000000E+000 3.378044405657682E-001 -5.067066608486523E-001 1.111111111111111E-001 0.000000000000000E+000 -5.067066608486523E-001 -5.067066608486523E-001 2.777777777777777E-002 1.689022202828841E-001 1.689022202828841E-001 1.689022202828841E-001 7.407407407407406E-002 1.689022202828841E-001 1.689022202828841E-001 3.378044405657682E-001 2.222222222222222E-001 1.689022202828841E-001 1.689022202828841E-001 -5.067066608486523E-001 1.111111111111111E-001 1.689022202828841E-001 3.378044405657682E-001 3.378044405657682E-001 2.222222222222222E-001 1.689022202828841E-001 3.378044405657682E-001 -5.067066608486523E-001 2.222222222222222E-001 1.689022202828841E-001 -5.067066608486523E-001 -5.067066608486523E-001 5.555555555555554E-002 3.378044405657682E-001 3.378044405657682E-001 3.378044405657682E-001 7.407407407407406E-002 3.378044405657682E-001 3.378044405657682E-001 -5.067066608486523E-001 1.111111111111111E-001 3.378044405657682E-001 -5.067066608486523E-001 -5.067066608486523E-001 5.555555555555554E-002 -5.067066608486523E-001 -5.067066608486523E-001 -5.067066608486523E-001 9.259259259259257E-003 3268 3239 3239 3242 3250 3239 3245 3268 3249 3264 3216 3224 3245 3268 3247 3256 3228 3253 3238 3248 3184
; . 13 1/ . . ? ? . . 14 1/.aiida/ . . ? input . . 15 1/.aiida/calcinfo.json 0ba590f2764d666ddc32d8ffc9aeacbb 8cba6848d9557106ab6d46e7c882a4ede2042af9 ? 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/8b/b3/e7ed-2cc1-4852-9da0-d2c426d16334/path/ag_pbesol_v1.uspp.F.UPF", "./pseudo/ag_pbesol_v1.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": "ca0a5905-5fc5-4447-844d-fcbc01e23a74"}' . 16 1/.aiida/job_tmpl.json ab5e935ddcaa794093abed97b4997ff4 90b2cbb2f0e4f17dee2b92135809dd6f6da746fd ? 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-35164", "stdin_name": null}' . 17 1/_aiidasubmit.sh 02d476167f4dcd4bc5f679944fe6862d a200051f517eefca99c4d40f80b5fc4e030a66d7 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35164" #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 9b787ba951ee0eaca1fef8cbf3d7e528 cccf881b31cc824b372b7b247912d5e4802ca6b3 ? 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 Ag 107.8682 ag_pbesol_v1.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 Ag 0.0000000000 -0.0000000000 0.0000000000 Ta 1.9724512913 1.9724512913 1.9724512913 O 1.9724512913 1.9724512913 0.0000000000 O 1.9724512913 0.0000000000 1.9724512913 O 0.0000000000 1.9724512913 1.9724512913 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 ; . 19 1/out/ . . ? input . . 20 1/pseudo/ . . ? input . . 21 1/pseudo/ag_pbesol_v1.uspp.F.UPF e60df7651760baca1c19e3e524cd6add 772c790a7046e2c9ed9ed5ade4e6e547050c2d29 ? 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 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -7.26885453300 4P 4 1 6.00 0.00000000000 1.50000000000 -4.59074186300 4D 4 2 10.00 0.00000000000 1.70000000000 -0.83647005800 5S 5 0 0.50 0.00000000000 1.50000000000 -0.56649849400 5P 5 1 0.00 0.00000000000 1.50000000000 -0.23894695300 0 Version Number Ag Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 19.00000000000 Z valence -295.59294318100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 10.00 5S 0 0.50 5P 1 0.00 0.00000000000E+00 1.21745768857E-09 2.46573546525E-09 3.74561354430E-09 5.05789189118E-09 6.40339072257E-09 7.78295101905E-09 9.19743505070E-09 1.06477269161E-08 1.21347330948E-08 1.36593830142E-08 1.52226296301E-08 1.68254500225E-08 1.84688460062E-08 2.01538447574E-08 2.18814994550E-08 2.36528899395E-08 2.54691233877E-08 2.73313350044E-08 2.92406887327E-08 3.11983779808E-08 3.32056263681E-08 3.52636884903E-08 3.73738507031E-08 3.95374319267E-08 4.17557844697E-08 4.40302948747E-08 4.63623847848E-08 4.87535118320E-08 5.12051705485E-08 5.37188933010E-08 5.62962512479E-08 5.89388553219E-08 6.16483572365E-08 6.44264505187E-08 6.72748715671E-08 7.01954007376E-08 7.31898634561E-08 7.62601313593E-08 7.94081234644E-08 8.26358073691E-08 8.59452004808E-08 8.93383712781E-08 9.28174406030E-08 9.63845829872E-08 1.00042028011E-07 1.03792061696E-07 1.07637027936E-07 1.11579329959E-07 1.15621431834E-07 1.19765860005E-07 1.24015204874E-07 1.28372122421E-07 1.32839335860E-07 1.37419637347E-07 1.42115889717E-07 1.46931028282E-07 1.51868062661E-07 1.56930078659E-07 1.62120240203E-07 1.67441791312E-07 1.72898058128E-07 1.78492450997E-07 1.84228466595E-07 1.90109690119E-07 1.96139797526E-07 2.02322557829E-07 2.08661835454E-07 2.15161592655E-07 2.21825891994E-07 2.28658898874E-07 2.35664884147E-07 2.42848226781E-07 2.50213416600E-07 2.57765057086E-07 2.65507868262E-07 2.73446689636E-07 2.81586483229E-07 2.89932336679E-07 2.98489466414E-07 3.07263220921E-07 3.16259084079E-07 3.25482678598E-07 3.34939769524E-07 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4.99700102087E-05 5.38650616090E-05 5.80638228171E-05 6.25899913478E-05 6.74691218007E-05 7.27287537983E-05 7.83985910320E-05 8.45106550533E-05 9.10994641745E-05 9.82022478063E-05 1.05859135621E-04 1.14113407803E-04 1.23011715783E-04 1.32604381075E-04 1.42945643911E-04 1.54094006911E-04 1.66112547744E-04 1.79069283030E-04 1.93037565779E-04 2.08096492719E-04 2.24331360633E-04 2.41834163698E-04 2.60704104831E-04 2.81048175068E-04 3.02981769801E-04 3.26629335745E-04 3.52125108044E-04 3.79613863625E-04 4.09251769403E-04 4.41207267460E-04 4.75662066564E-04 5.12812169299E-04 5.52869024150E-04 5.96060745055E-04 6.42633415866E-04 6.92852549275E-04 7.47004614550E-04 8.05398673346E-04 8.68368251137E-04 9.36273202599E-04 1.00950186355E-03 1.08847331748E-03 1.17363980838E-03 1.26548944953E-03 1.36454902810E-03 1.47138716662E-03 1.58661759865E-03 1.71090283487E-03 1.84495803623E-03 1.98955528678E-03 2.14552807202E-03 2.31377631498E-03 2.49527161113E-03 2.69106305405E-03 2.90228343074E-03 3.13015594091E-03 3.37600149422E-03 3.64124651766E-03 3.92743144355E-03 4.23621990158E-03 4.56940852305E-03 4.92893768243E-03 5.31690294203E-03 5.73556749349E-03 6.18737554009E-03 6.67496665512E-03 7.20119140156E-03 7.76912795157E-03 8.38210008421E-03 9.04369654524E-03 9.75779169288E-03 1.05285678402E-02 1.13605390136E-02 1.22585764892E-02 1.32279360566E-02 1.42742870585E-02 1.54037434297E-02 1.66228964978E-02 1.79388500154E-02 1.93592569513E-02 2.08923585568E-02 2.25470251653E-02 2.43327991268E-02 2.62599395378E-02 2.83394685149E-02 3.05832191740E-02 3.30038845802E-02 3.56150676654E-02 3.84313314510E-02 4.14682490593E-02 4.47424528080E-02 4.82716815704E-02 5.20748253225E-02 5.61719656722E-02 6.05844112050E-02 6.53347256013E-02 7.04467472056E-02 7.59455975213E-02 8.18576766281E-02 8.82106429473E-02 9.50333742236E-02 1.02355907550E-01 1.10209354380E-01 1.18625788501E-01 1.27638102862E-01 1.37279833336E-01 1.47584946725E-01 1.58587590801E-01 1.70321807135E-01 1.82821205691E-01 1.96118605487E-01 2.10245645880E-01 2.25232376617E-01 2.41106839900E-01 2.57894660925E-01 2.75618670083E-01 2.94298586787E-01 3.13950800428E-01 3.34588295800E-01 3.56220773404E-01 3.78855028577E-01 4.02495656558E-01 4.27146156470E-01 4.52810509361E-01 4.79495296853E-01 5.07212415133E-01 5.35982409029E-01 5.65838403071E-01 5.96830539845E-01 6.29030725930E-01 6.62537349247E-01 6.97479433367E-01 7.34019441434E-01 7.72353623762E-01 8.12708398060E-01 8.55330782329E-01 9.00470351826E-01 9.48349601541E-01 9.99119018632E-01 1.05279267943E+00 1.10915996605E+00 1.16766927339E+00 1.22728075216E+00 1.28628780788E+00 1.34211211992E+00 1.39108571859E+00 1.42824808074E+00 1.44720914515E+00 1.44016475627E+00 1.39820530672E+00 1.31213999971E+00 1.17418048943E+00 9.81008601786E-01 7.39001200605E-01 5.04313228741E-01 1.95398817190E-01 1.36095412328E-02 -1.30425105955E-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 9 Number of nonzero Dij 1 1 6.83609600052E-01 1 2 -5.90500578205E-01 2 2 -1.29302858612E+00 3 3 5.93859541012E+00 3 4 -1.66502993534E+01 4 4 3.56730123006E+01 5 5 8.03245669874E+01 5 6 1.27335268476E+01 6 6 1.52619921271E+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 1 1 0 i j (l(j)) -2.14097783582E-01 Q_int 0.00000000000E+00 -4.31073637324E-20 -1.76822152947E-19 -4.08027697071E-19 -7.44016891238E-19 -1.19251462926E-18 -1.76170142310E-18 -2.46023827049E-18 -3.29729283582E-18 -4.28256701236E-18 -5.42632593783E-18 -6.73942853876E-18 -8.23335968303E-18 -9.92026402419E-18 -1.18129816253E-17 -1.39250854550E-17 -1.62709208519E-17 -1.88656470613E-17 -2.17252809494E-17 -2.48667430098E-17 -2.83079057801E-17 -3.20676447935E-17 -3.61658921970E-17 -4.06236931747E-17 -4.54632653200E-17 -5.07080611110E-17 -5.63828336485E-17 -6.25137058262E-17 -6.91282431100E-17 -7.62555301132E-17 -8.39262511642E-17 -9.21727750731E-17 -1.01029244313E-16 -1.10531668845E-16 -1.20718024829E-16 -1.31628358469E-16 -1.43304895256E-16 -1.55792154897E-16 -1.69137072216E-16 -1.83389124331E-16 -1.98600464441E-16 -2.14826062564E-16 -2.32123853567E-16 -2.50554892892E-16 -2.70183520350E-16 -2.91077532413E-16 -3.13308363438E-16 -3.36951276285E-16 -3.62085562806E-16 -3.88794754729E-16 -4.17166845457E-16 -4.47294523349E-16 -4.79275417085E-16 -5.13212353718E-16 -5.49213630085E-16 -5.87393298254E-16 -6.27871465730E-16 -6.70774611192E-16 -7.16235916540E-16 -7.64395616113E-16 -8.15401363942E-16 -8.69408619985E-16 -9.26581056308E-16 -9.87090984242E-16 -1.05111980359E-15 -1.11885847506E-15 -1.19050801698E-15 -1.26628002783E-15 -1.34639723551E-15 -1.43109407515E-15 -1.52061729659E-15 -1.61522660325E-15 -1.71519532392E-15 -1.82081111920E-15 -1.93237672439E-15 -2.05021073058E-15 -2.17464840610E-15 -2.30604256025E-15 -2.44476445151E-15 -2.59120474260E-15 -2.74577450473E-15 -2.90890627349E-15 -3.08105515922E-15 -3.26270001454E-15 -3.45434466195E-15 -3.65651918466E-15 -3.86978128388E-15 -4.09471770597E-15 -4.33194574304E-15 -4.58211481073E-15 -4.84590810730E-15 -5.12404435796E-15 -5.41727964902E-15 -5.72640935638E-15 -6.05227017319E-15 -6.39574224188E-15 -6.75775139578E-15 -7.13927151605E-15 -7.54132700980E-15 -7.96499541568E-15 -8.41141014337E-15 -8.88176335399E-15 -9.37730898853E-15 -9.89936595202E-15 -1.04493214613E-14 -1.10286345651E-14 -1.16388398444E-14 -1.22815513040E-14 -1.29584664631E-14 -1.36713706565E-14 -1.44221415571E-14 -1.52127539302E-14 -1.60452846324E-14 -1.69219178671E-14 -1.78449507107E-14 -1.88167989215E-14 -1.98400030483E-14 -2.09172348515E-14 -2.20513040550E-14 -2.32451654445E-14 -2.45019263304E-14 -2.58248543940E-14 -2.72173859363E-14 -2.86831345512E-14 -3.02259002433E-14 -3.18496790142E-14 -3.35586729412E-14 -3.53573007730E-14 -3.72502090699E-14 -3.92422839160E-14 -4.13386632321E-14 -4.35447497214E-14 -4.58662244792E-14 -4.83090613018E-14 -5.08795417297E-14 -5.35842708629E-14 -5.64301939879E-14 -5.94246140584E-14 -6.25752100736E-14 -6.58900563984E-14 -6.93776430773E-14 -7.30468971887E-14 -7.69072052967E-14 -8.09684370546E-14 -8.52409700195E-14 -8.97357157407E-14 -9.44641471871E-14 -9.94383275808E-14 -1.04670940712E-13 -1.10175322810E-13 -1.15965496043E-13 -1.22056203750E-13 -1.28462947467E-13 -1.35202025859E-13 -1.42290575652E-13 -1.49746614659E-13 -1.57589087019E-13 -1.65837910754E-13 -1.74514027768E-13 -1.83639456408E-13 -1.93237346724E-13 -2.03332038566E-13 -2.13949122653E-13 -2.25115504789E-13 -2.36859473359E-13 -2.49210770296E-13 -2.62200665686E-13 -2.75862036201E-13 -2.90229447555E-13 -3.05339241186E-13 -3.21229625394E-13 -3.37940771143E-13 -3.55514912786E-13 -3.73996453949E-13 -3.93432078854E-13 -4.13870869344E-13 -4.35364427919E-13 -4.57967007076E-13 -4.81735645285E-13 -5.06730309944E-13 -5.33014047656E-13 -5.60653142226E-13 -5.89717280753E-13 -6.20279728242E-13 -6.52417511176E-13 -6.86211610499E-13 -7.21747164497E-13 -7.59113682085E-13 -7.98405267038E-13 -8.39720853708E-13 -8.83164454849E-13 -9.28845422136E-13 -9.76878720052E-13 -1.02738521382E-12 -1.08049197211E-12 -1.13633258526E-12 -1.19504749979E-12 -1.25678437015E-12 -1.32169842842E-12 -1.38995287303E-12 -1.46171927737E-12 -1.53717801939E-12 -1.61651873321E-12 -1.69994078390E-12 -1.78765376662E-12 -1.87987803130E-12 -1.97684523431E-12 -2.07879891835E-12 -2.18599512211E-12 -2.29870302121E-12 -2.41720560195E-12 -2.54180036967E-12 -2.67280009341E-12 -2.81053358875E-12 -2.95534654079E-12 -3.10760236939E-12 -3.26768313865E-12 -3.43599051318E-12 -3.61294676330E-12 -3.79899582184E-12 -3.99460439509E-12 -4.20026313074E-12 -4.41648784572E-12 -4.64382081699E-12 -4.88283213849E-12 -5.13412114775E-12 -5.39831792553E-12 -5.67608487251E-12 -5.96811836667E-12 -6.27515050579E-12 -6.59795093920E-12 -6.93732879355E-12 -7.29413469720E-12 -7.66926290854E-12 -8.06365355340E-12 -8.47829497712E-12 -8.91422621735E-12 -9.37253960352E-12 -9.85438348967E-12 -1.03609651274E-11 -1.08935536862E-11 -1.14534834283E-11 -1.20421570470E-11 -1.26610491754E-11 -1.33117100756E-11 -1.39957695168E-11 -1.47149408524E-11 -1.54710253058E-11 -1.62659164765E-11 -1.71016050769E-11 -1.79801839120E-11 -1.89038531144E-11 -1.98749256481E-11 -2.08958330938E-11 -2.19691317315E-11 -2.30975089347E-11 -2.42837898923E-11 -2.55309446758E-11 -2.68420956677E-11 -2.82205253721E-11 -2.96696846249E-11 -3.11932012251E-11 -3.27948890092E-11 -3.44787573901E-11 -3.62490213857E-11 -3.81101121612E-11 -4.00666881125E-11 -4.21236465176E-11 -4.42861357852E-11 -4.65595683315E-11 -4.89496341176E-11 -5.14623148804E-11 -5.41038990937E-11 -5.68809976956E-11 -5.98005606238E-11 -6.28698941968E-11 -6.60966793879E-11 -6.94889910352E-11 -7.30553180370E-11 -7.68045845827E-11 -8.07461724719E-11 -8.48899445783E-11 -8.92462695164E-11 -9.38260475732E-11 -9.86407379690E-11 -1.03702387516E-10 -1.09023660749E-10 -1.14617871594E-10 -1.20499016669E-10 -1.26681810288E-10 -1.33181721257E-10 -1.40015011565E-10 -1.47198777048E-10 -1.54750990149E-10 -1.62690544858E-10 -1.71037303973E-10 -1.79812148764E-10 -1.89037031201E-10 -1.98735028851E-10 -2.08930402591E-10 -2.19648657279E-10 -2.30916605542E-10 -2.42762434826E-10 -2.55215777890E-10 -2.68307786911E-10 -2.82071211393E-10 -2.96540480065E-10 -3.11751786980E-10 -3.27743182036E-10 -3.44554666124E-10 -3.62228291168E-10 -3.80808265287E-10 -4.00341063353E-10 -4.20875543213E-10 -4.42463067875E-10 -4.65157633960E-10 -4.89016006732E-10 -5.14097862061E-10 -5.40465935660E-10 -5.68186179978E-10 -5.97327929130E-10 -6.27964072296E-10 -6.60171235998E-10 -6.94029975734E-10 -7.29624977431E-10 -7.67045269233E-10 -8.06384444145E-10 -8.47740894095E-10 -8.91218055997E-10 -9.36924670436E-10 -9.84975053608E-10 -1.03548938322E-09 -1.08859399901E-09 -1.14442171878E-09 -1.20311217047E-09 -1.26481214142E-09 -1.32967594544E-09 -1.39786580877E-09 -1.46955227577E-09 -1.54491463546E-09 -1.62414136992E-09 -1.70743062568E-09 -1.79499070928E-09 -1.88704060824E-09 -1.98381053881E-09 -2.08554252170E-09 -2.19249098741E-09 -2.30492341261E-09 -2.42312098912E-09 -2.54737932722E-09 -2.67800919500E-09 -2.81533729572E-09 -2.95970708492E-09 -3.11147962950E-09 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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 ; . 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 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 1.55533372328E-04 1.63488349398E-04 1.71579305700E-04 1.79808565607E-04 1.88178493228E-04 1.96691493080E-04 2.05350010784E-04 2.14156533764E-04 2.23113591964E-04 2.32223758573E-04 2.41489650766E-04 2.50913930455E-04 2.60499305052E-04 2.70248528251E-04 2.80164400814E-04 2.90249771379E-04 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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 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1.59937166224E-09 1.06955540204E-09 7.10343178425E-10 4.68460531089E-10 3.06713927747E-10 1.99317314524E-10 1.28519797439E-10 8.21896913460E-11 5.20963512425E-11 3.26973158072E-11 2.02886109326E-11 1.24140482356E-11 7.45780003839E-12 4.36566258972E-12 2.45599163840E-12 1.29268811061E-12 6.00903473935E-13 2.12167476009E-13 3.00889518926E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 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 0.00000000000E+00 5.80422042191E-07 1.17076558915E-06 1.77120023515E-06 2.38189847345E-06 3.00303574583E-06 3.63479049302E-06 4.27734420593E-06 4.93088147780E-06 5.59559005725E-06 6.27166090219E-06 6.95928823469E-06 7.65866959678E-06 8.37000590718E-06 9.09350151906E-06 9.82936427871E-06 1.05778055852E-05 1.13390404514E-05 1.21132875652E-05 1.29007693528E-05 1.37017120426E-05 1.45163457299E-05 1.53449044431E-05 1.61876262112E-05 1.70447531318E-05 1.79165314409E-05 1.88032115835E-05 1.97050482857E-05 2.06223006277E-05 2.15552321184E-05 2.25041107709E-05 2.34692091796E-05 2.44508045988E-05 2.54491790217E-05 2.64646192621E-05 2.74974170362E-05 2.85478690468E-05 2.96162770686E-05 3.07029480344E-05 3.18081941238E-05 3.29323328526E-05 3.40756871641E-05 3.52385855218E-05 3.64213620041E-05 3.76243563996E-05 3.88479143054E-05 4.00923872259E-05 4.13581326743E-05 4.26455142745E-05 4.39549018666E-05 4.52866716121E-05 4.66412061029E-05 4.80188944703E-05 4.94201324976E-05 5.08453227334E-05 5.22948746073E-05 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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 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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 c4c2c7cd33da8af2380839c1df9f3e66 fa17131c01ffa53ff0d121994759c95f23ed96ec ? 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 2637 1057 325 102471 25821 4337 bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.78 Mb ( 102471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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= -0.094053 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.500E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 75.3 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): 9.731E-02 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = -533.79502252 Ry Harris-Foulkes estimate = -535.23611578 Ry estimated scf accuracy < 1.77307516 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 3.6 negative rho (up, down): 9.818E-02 0.000E+00 total cpu time spent up to now is 26.9 secs total energy = -533.64752552 Ry Harris-Foulkes estimate = -535.81733939 Ry estimated scf accuracy < 5.50308755 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 3.0 negative rho (up, down): 9.832E-02 0.000E+00 total cpu time spent up to now is 33.2 secs total energy = -534.76429891 Ry Harris-Foulkes estimate = -534.80237224 Ry estimated scf accuracy < 0.13342657 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 1.9 negative rho (up, down): 9.925E-02 0.000E+00 total cpu time spent up to now is 39.3 secs total energy = -534.75434378 Ry Harris-Foulkes estimate = -534.77250735 Ry estimated scf accuracy < 0.03954902 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 2.8 negative rho (up, down): 9.956E-02 0.000E+00 total cpu time spent up to now is 45.5 secs total energy = -534.76314825 Ry Harris-Foulkes estimate = -534.76350092 Ry estimated scf accuracy < 0.00120862 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 2.3 negative rho (up, down): 9.950E-02 0.000E+00 total cpu time spent up to now is 51.8 secs total energy = -534.76273742 Ry Harris-Foulkes estimate = -534.76337792 Ry estimated scf accuracy < 0.00123467 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 2.5 negative rho (up, down): 9.952E-02 0.000E+00 total cpu time spent up to now is 58.0 secs total energy = -534.76300985 Ry Harris-Foulkes estimate = -534.76301483 Ry estimated scf accuracy < 0.00000980 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.5 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 64.3 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301321 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.5 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 70.6 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301326 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.9 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 76.7 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 9.8E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 2.8 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 82.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6199 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2059 -23.1791 -23.1791 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3858 14.0197 14.0197 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6197 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2817 -23.1759 -23.1759 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2045 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5004 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9579 14.0336 14.7352 18.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2554 -23.2025 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9450 14.8934 15.3064 15.8594 18.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6196 -41.4481 -41.4468 -41.4463 -23.2804 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6708 10.2402 10.3418 10.4613 10.7164 15.2501 15.3633 15.5525 16.6689 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6195 -41.4480 -41.4473 -41.4464 -23.2778 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3692 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3069 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7798 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 18.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9087 -56.6197 -41.4465 -41.4463 -41.4463 -23.2041 -23.2034 -23.2034 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4466 -41.4463 -23.2542 -23.2015 -23.2012 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6195 -41.4474 -41.4471 -41.4465 -23.2519 -23.2515 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6767 9.9509 10.4054 10.7511 10.8406 15.1630 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4477 -41.4473 -41.4466 -23.2766 -23.2505 -23.1980 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8486 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2753 -23.2753 -23.1969 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6647 9.7874 10.6377 10.6377 10.9946 15.7770 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4475 -41.4471 -41.4471 -23.2497 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7801 10.3980 10.9265 10.9265 15.3151 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6193 -41.4474 -41.4471 -41.4470 -23.2742 -23.2483 -23.2481 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7547 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2471 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6891 9.7908 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6192 -41.4466 -41.4466 -41.4466 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84915612 Ry hartree contribution = 121.65110543 Ry xc contribution = -92.25138522 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 11 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= 0.47 0.00000316 0.00000000 0.00000000 0.47 0.00 0.00 0.00000000 0.00000316 0.00000000 0.00 0.47 0.00 0.00000000 0.00000000 0.00000316 0.00 0.00 0.47 kinetic stress (kbar) 34221.40 0.00 0.00 0.00 34221.40 0.00 0.00 0.00 34221.40 local stress (kbar) 5325.88 -0.00 0.00 -0.00 5325.88 0.00 0.00 0.00 5325.88 nonloc. stress (kbar) -1584.37 0.00 0.00 0.00 -1584.37 0.00 0.00 0.00 -1584.37 hartree stress (kbar) 14398.49 0.00 0.00 0.00 14398.49 -0.00 0.00 -0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 -0.00 -0.00 -0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 0.00 -0.00 -10840.24 -0.00 0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 = -534.7630132387 Ry Begin final coordinates new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 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 2637 1057 325 102471 25821 4337 bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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= -0.094053 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.500E-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 132.4 secs per-process dynamical memory: 85.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.3 negative rho (up, down): 9.704E-02 0.000E+00 total cpu time spent up to now is 139.8 secs total energy = -533.81028281 Ry Harris-Foulkes estimate = -535.24580903 Ry estimated scf accuracy < 1.76286417 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.6 negative rho (up, down): 9.801E-02 0.000E+00 total cpu time spent up to now is 146.2 secs total energy = -533.68027418 Ry Harris-Foulkes estimate = -535.79630378 Ry estimated scf accuracy < 5.31822176 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.0 negative rho (up, down): 9.819E-02 0.000E+00 total cpu time spent up to now is 152.5 secs total energy = -534.76427165 Ry Harris-Foulkes estimate = -534.80251583 Ry estimated scf accuracy < 0.13529127 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.7 negative rho (up, down): 9.919E-02 0.000E+00 total cpu time spent up to now is 158.5 secs total energy = -534.75475823 Ry Harris-Foulkes estimate = -534.77243453 Ry estimated scf accuracy < 0.04029186 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.9 negative rho (up, down): 9.955E-02 0.000E+00 total cpu time spent up to now is 164.7 secs total energy = -534.76305392 Ry Harris-Foulkes estimate = -534.76340861 Ry estimated scf accuracy < 0.00102928 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.3 negative rho (up, down): 9.951E-02 0.000E+00 total cpu time spent up to now is 171.0 secs total energy = -534.76280470 Ry Harris-Foulkes estimate = -534.76332673 Ry estimated scf accuracy < 0.00106560 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.5 negative rho (up, down): 9.953E-02 0.000E+00 total cpu time spent up to now is 177.2 secs total energy = -534.76301118 Ry Harris-Foulkes estimate = -534.76301188 Ry estimated scf accuracy < 0.00000141 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.2 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 183.6 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 189.9 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301326 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 195.9 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 4.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-13, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 202.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1791 -23.1791 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3858 14.0197 14.0197 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6197 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2817 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2045 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5004 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2554 -23.2025 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6196 -41.4481 -41.4468 -41.4463 -23.2804 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3826 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6708 10.2402 10.3418 10.4613 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7798 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9087 -56.6197 -41.4465 -41.4463 -41.4463 -23.2040 -23.2034 -23.2034 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4466 -41.4463 -23.2541 -23.2015 -23.2012 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2515 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4477 -41.4473 -41.4466 -23.2765 -23.2505 -23.1980 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2753 -23.2753 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6647 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4475 -41.4471 -41.4471 -23.2497 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7801 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6193 -41.4474 -41.4471 -41.4470 -23.2742 -23.2483 -23.2481 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6891 9.7908 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4466 -41.4466 -41.4466 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84915681 Ry hartree contribution = 121.65110850 Ry xc contribution = -92.25138761 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 11 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= 0.47 0.00000321 0.00000000 0.00000000 0.47 0.00 0.00 0.00000000 0.00000321 0.00000000 0.00 0.47 0.00 0.00000000 0.00000000 0.00000321 0.00 0.00 0.47 kinetic stress (kbar) 34221.40 0.00 0.00 0.00 34221.40 0.00 0.00 0.00 34221.40 local stress (kbar) 5325.88 0.00 -0.00 0.00 5325.88 0.00 -0.00 0.00 5325.88 nonloc. stress (kbar) -1584.36 0.00 0.00 0.00 -1584.36 0.00 0.00 0.00 -1584.36 hartree stress (kbar) 14398.49 -0.00 0.00 -0.00 14398.49 0.00 0.00 0.00 14398.49 exc-cor stress (kbar) 2545.93 -0.00 -0.00 -0.00 2545.93 -0.00 -0.00 -0.00 2545.93 corecor stress (kbar) -10840.24 0.00 0.00 0.00 -10840.24 0.00 0.00 0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 : 19.49s CPU 19.71s WALL ( 2 calls) electrons : 136.29s CPU 138.52s WALL ( 2 calls) forces : 18.45s CPU 18.57s WALL ( 2 calls) stress : 49.08s CPU 49.56s WALL ( 2 calls) Called by init_run: wfcinit : 0.75s CPU 0.76s WALL ( 2 calls) potinit : 2.50s CPU 2.54s WALL ( 2 calls) Called by electrons: c_bands : 20.82s CPU 21.04s WALL ( 22 calls) sum_band : 50.06s CPU 50.98s WALL ( 22 calls) v_of_rho : 4.28s CPU 4.44s WALL ( 24 calls) v_h : 0.29s CPU 0.30s WALL ( 24 calls) v_xc : 4.56s CPU 4.72s WALL ( 28 calls) newd : 65.62s CPU 66.49s WALL ( 24 calls) mix_rho : 0.68s CPU 0.69s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.49s WALL ( 150 calls) cegterg : 18.39s CPU 18.56s WALL ( 66 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 66 calls) addusdens : 44.35s CPU 45.21s WALL ( 22 calls) Called by *egterg: h_psi : 15.20s CPU 15.30s WALL ( 255 calls) s_psi : 0.77s CPU 0.80s WALL ( 255 calls) g_psi : 0.15s CPU 0.12s WALL ( 183 calls) cdiaghg : 0.43s CPU 0.42s WALL ( 249 calls) cegterg:over : 0.82s CPU 0.81s WALL ( 183 calls) cegterg:upda : 0.57s CPU 0.61s WALL ( 183 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 69 calls) Called by h_psi: h_psi:vloc : 13.60s CPU 13.66s WALL ( 255 calls) h_psi:vnl : 1.54s CPU 1.56s WALL ( 255 calls) add_vuspsi : 0.80s CPU 0.81s WALL ( 255 calls) General routines calbec : 1.04s CPU 1.06s WALL ( 333 calls) fft : 2.92s CPU 2.95s WALL ( 426 calls) ffts : 0.07s CPU 0.06s WALL ( 46 calls) fftw : 13.94s CPU 13.96s WALL ( 12930 calls) interpolate : 0.44s CPU 0.43s WALL ( 46 calls) Parallel routines fft_scatter : 1.87s CPU 1.85s WALL ( 13402 calls) PWSCF : 3m43.71s CPU 3m48.44s WALL This run was terminated on: 19: 5:17 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915872 resources: utime ~1805s, stime ~17s, Rss ~248760, inblocks ~206723, outblocks ~157000 ; . 25 1/data-file.xml e6291fcd2776d1af37e74bf21b1d52bc 684f8808ca818742a91e30bf516b1f018e0c799a ? output ;
T T F F None free 7.454785502027285E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+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 Ag 1.078682000000000E+002 ag_pbesol_v1.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 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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 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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 3268 F 102471 25821 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 4.381389560767448E-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 3268 3239 3239 3242 3250 3239 3245 3268 3249 3264 3216 3224 3245 3268 3247 3256 3228 3253 3238 3248 3184
; . 26 2/ . . ? ? . . 27 2/.aiida/ . . ? input . . 28 2/.aiida/calcinfo.json 2fb93e8b1556ea28cd92fb31913bd880 b26f24f0c02ee4fc622d9668d76013d146a73331 ? 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/8b/b3/e7ed-2cc1-4852-9da0-d2c426d16334/path/ag_pbesol_v1.uspp.F.UPF", "./pseudo/ag_pbesol_v1.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": "e530e127-3100-43a6-8ade-6149797c449c"}' . 29 2/.aiida/job_tmpl.json 1002865d0f613e6b885ec8de29578e34 19eb887c6a1ccb91fd793d853647389f45b1dd93 ? 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-35451", "stdin_name": null}' . 30 2/_aiidasubmit.sh f25d285a50636acd9a9dec6d377ff149 32c9add076be0b101e3d41b472c092d12436133b ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35451" #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 a6d3da2b6e49a81e7a6aaec8bf83257c 097a6883e5237bfc1f0ff798e678ade7b4f78f90 ? 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 Ag 107.8682 ag_pbesol_v1.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 Ag 0.0000000000 0.0000000000 0.0000000000 Ta 1.9724512913 1.9724512913 1.9724512913 O 1.9724512913 1.9724512913 0.0000000000 O 1.9724512913 0.0000000000 1.9724512913 O 0.0000000000 1.9724512913 1.9724512913 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 ; . 32 2/out/ . . ? input . . 33 2/pseudo/ . . ? input . . 34 2/pseudo/ag_pbesol_v1.uspp.F.UPF e60df7651760baca1c19e3e524cd6add 772c790a7046e2c9ed9ed5ade4e6e547050c2d29 ? 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 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -7.26885453300 4P 4 1 6.00 0.00000000000 1.50000000000 -4.59074186300 4D 4 2 10.00 0.00000000000 1.70000000000 -0.83647005800 5S 5 0 0.50 0.00000000000 1.50000000000 -0.56649849400 5P 5 1 0.00 0.00000000000 1.50000000000 -0.23894695300 0 Version Number Ag Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 19.00000000000 Z valence -295.59294318100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 10.00 5S 0 0.50 5P 1 0.00 0.00000000000E+00 1.21745768857E-09 2.46573546525E-09 3.74561354430E-09 5.05789189118E-09 6.40339072257E-09 7.78295101905E-09 9.19743505070E-09 1.06477269161E-08 1.21347330948E-08 1.36593830142E-08 1.52226296301E-08 1.68254500225E-08 1.84688460062E-08 2.01538447574E-08 2.18814994550E-08 2.36528899395E-08 2.54691233877E-08 2.73313350044E-08 2.92406887327E-08 3.11983779808E-08 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2.73446689636E-07 2.81586483229E-07 2.89932336679E-07 2.98489466414E-07 3.07263220921E-07 3.16259084079E-07 3.25482678598E-07 3.34939769524E-07 3.44636267847E-07 3.54578234193E-07 3.64771882615E-07 3.75223584476E-07 3.85939872430E-07 3.96927444504E-07 4.08193168290E-07 4.19744085231E-07 4.31587415026E-07 4.43730560143E-07 4.56181110442E-07 4.68946847922E-07 4.82035751586E-07 4.95456002423E-07 5.09215988527E-07 5.23324310338E-07 5.37789786016E-07 5.52621456955E-07 5.67828593430E-07 5.83420700399E-07 5.99407523435E-07 6.15799054822E-07 6.32605539802E-07 6.49837482975E-07 6.67505654867E-07 6.85621098659E-07 7.04195137094E-07 7.23239379551E-07 7.42765729301E-07 7.62786390948E-07 7.83313878058E-07 8.04361020978E-07 8.25940974858E-07 8.48067227871E-07 8.70753609646E-07 8.94014299910E-07 9.17863837351E-07 9.42317128707E-07 9.67389458081E-07 9.93096496495E-07 1.01945431168E-06 1.04647937814E-06 1.07418858742E-06 1.10259925866E-06 1.13172914947E-06 1.16159646698E-06 1.19221987923E-06 1.22361852685E-06 1.25581203503E-06 1.28882052574E-06 1.32266463037E-06 1.35736550259E-06 1.39294483157E-06 1.42942485556E-06 1.46682837574E-06 1.50517877055E-06 1.54450001023E-06 1.58481667183E-06 1.62615395457E-06 1.66853769561E-06 1.71199438616E-06 1.75655118807E-06 1.80223595080E-06 1.84907722879E-06 1.89710429939E-06 1.94634718106E-06 1.99683665222E-06 2.04860427043E-06 2.10168239213E-06 2.15610419288E-06 2.21190368807E-06 2.26911575421E-06 2.32777615070E-06 2.38792154220E-06 2.44958952153E-06 2.51281863320E-06 2.57764839744E-06 2.64411933498E-06 2.71227299231E-06 2.78215196770E-06 2.85379993777E-06 2.92726168483E-06 3.00258312488E-06 3.07981133626E-06 3.15899458912E-06 3.24018237557E-06 3.32342544061E-06 3.40877581388E-06 3.49628684214E-06 3.58601322263E-06 3.67801103725E-06 3.77233778764E-06 3.86905243108E-06 3.96821541737E-06 4.06988872662E-06 4.17413590794E-06 4.28102211923E-06 4.39061416783E-06 4.50298055235E-06 4.61819150545E-06 4.73631903770E-06 4.85743698267E-06 4.98162104301E-06 5.10894883781E-06 5.23949995108E-06 5.37335598152E-06 5.51060059350E-06 5.65131956938E-06 5.79560086309E-06 5.94353465514E-06 6.09521340896E-06 6.25073192872E-06 6.41018741855E-06 6.57367954332E-06 6.74131049094E-06 6.91318503620E-06 7.08941060629E-06 7.27009734792E-06 7.45535819620E-06 7.64530894518E-06 7.84006832026E-06 8.03975805239E-06 8.24450295417E-06 8.45443099780E-06 8.66967339517E-06 8.89036467976E-06 9.11664279082E-06 9.34864915954E-06 9.58652879744E-06 9.83043038705E-06 1.00805063748E-05 1.03369130663E-05 1.05998107241E-05 1.08693636678E-05 1.11457403768E-05 1.14291135954E-05 1.17196604413E-05 1.20175625156E-05 1.23230060167E-05 1.26361818570E-05 1.29572857813E-05 1.32865184902E-05 1.36240857649E-05 1.39701985957E-05 1.43250733146E-05 1.46889317298E-05 1.50620012646E-05 1.54445150996E-05 1.58367123185E-05 1.62388380572E-05 1.66511436575E-05 1.70738868238E-05 1.75073317842E-05 1.79517494561E-05 1.84074176149E-05 1.88746210680E-05 1.93536518329E-05 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-4.24962129847E-11 -4.34658683690E-11 -4.44505303851E-11 -4.54541920410E-11 -4.64732975820E-11 -4.75067444260E-11 -4.85511236948E-11 -4.96198166989E-11 -5.06910818756E-11 -5.17886152078E-11 -5.28852295608E-11 -5.40025623930E-11 -5.51298150984E-11 -5.62586685371E-11 -5.74080142342E-11 -5.85560525775E-11 -5.97150847080E-11 -6.08700221295E-11 -6.20338136835E-11 -6.31971969022E-11 -6.43546345795E-11 -6.55125260521E-11 -6.66559986412E-11 -6.77922143945E-11 -6.89096102547E-11 -7.00222264074E-11 -7.10968831991E-11 -7.21551520632E-11 -7.31770615328E-11 -7.41632196153E-11 -7.51097201182E-11 -7.60138640645E-11 -7.68389374707E-11 -7.76269007592E-11 -7.83288203577E-11 -7.89537779779E-11 -7.94981947021E-11 -7.99211784704E-11 -8.02520841440E-11 -8.04510801345E-11 -8.05111892730E-11 -8.04289937351E-11 -8.01592132299E-11 -7.97205669027E-11 -7.90697964382E-11 -7.82046762981E-11 -7.70840190755E-11 -7.56982004939E-11 -7.40130372024E-11 -7.20117130586E-11 -6.96507415823E-11 -6.69096598117E-11 -6.37479264471E-11 -6.01226891217E-11 -5.60026511706E-11 -5.13398393735E-11 -4.60806567529E-11 -4.01759632148E-11 -3.35812216599E-11 -2.62160882470E-11 -1.80248973993E-11 -8.96031255352E-12 1.11939829403E-12 1.22269444978E-11 2.44760951566E-11 3.79809850015E-11 5.28043282981E-11 6.91343365406E-11 8.70013170032E-11 1.06571853369E-10 1.28032923913E-10 1.51451653257E-10 1.77052050503E-10 2.05031326259E-10 2.35481862477E-10 2.68741734386E-10 3.04882655685E-10 3.44313491947E-10 3.87174041724E-10 4.33769763563E-10 4.84419356624E-10 5.39444392992E-10 5.99178875864E-10 6.64044885950E-10 7.34390202513E-10 8.10701659173E-10 8.93442255675E-10 9.83113454044E-10 1.08030817757E-09 1.18553839470E-09 1.29954489388E-09 1.42298630876E-09 1.55654450761E-09 1.70113697896E-09 1.85758229674E-09 2.02678069130E-09 2.20980534307E-09 2.40769786345E-09 2.62173214594E-09 2.85297050013E-09 3.10305048302E-09 3.37320498021E-09 3.66516178232E-09 3.98062723420E-09 4.32138565626E-09 4.68945026303E-09 5.08702779888E-09 5.51632930156E-09 5.97996645674E-09 6.48050690583E-09 7.02097917960E-09 7.60443647503E-09 8.23419390593E-09 8.91406536651E-09 9.64779544533E-09 1.04396429496E-08 1.12942315570E-08 1.22164703537E-08 1.32115362565E-08 1.42852148619E-08 1.54437454719E-08 1.66934934756E-08 1.80419153953E-08 1.94966327947E-08 2.10656783275E-08 2.27584282775E-08 2.45842049560E-08 2.65535493385E-08 2.86777438764E-08 3.09687151425E-08 3.34395597082E-08 3.61044743106E-08 3.89782879685E-08 4.20775923222E-08 4.54199467539E-08 4.90241893363E-08 5.29108592306E-08 5.71019146595E-08 6.16213112241E-08 6.64944946358E-08 7.17489095364E-08 7.74147076929E-08 8.35236509129E-08 9.01104182587E-08 9.72122801370E-08 1.04869295922E-07 1.13125132053E-07 1.22025841149E-07 1.31622345655E-07 1.41968430488E-07 1.53122864142E-07 1.65148541379E-07 1.78113230949E-07 1.92090461306E-07 2.07158797646E-07 2.23403756149E-07 2.40916343563E-07 2.59796048799E-07 2.80149364504E-07 3.02090490841E-07 3.25743826202E-07 3.51242881740E-07 3.78730744064E-07 4.08363349341E-07 4.40306972963E-07 4.74742452529E-07 5.11863290791E-07 5.51879323067E-07 5.95015981012E-07 6.41515991522E-07 6.91642202858E-07 7.45676401520E-07 8.03923716653E-07 8.66712052498E-07 9.34395182903E-07 1.00735500337E-06 1.08600183170E-06 1.17077968378E-06 1.26216545385E-06 1.36067454480E-06 1.46686174076E-06 1.58132530130E-06 1.70470976015E-06 1.83771088493E-06 1.98107750463E-06 2.13561705454E-06 2.30220024918E-06 2.48176539584E-06 2.67532466957E-06 2.88396705226E-06 3.10886865781E-06 3.35129621061E-06 3.61261545357E-06 3.89429772907E-06 4.19792998532E-06 4.52522344717E-06 4.87801962298E-06 5.25830764359E-06 5.66822901553E-06 6.11009342366E-06 6.58638744914E-06 7.09979890333E-06 7.65321420350E-06 8.24975591534E-06 8.89278225615E-06 9.58591565863E-06 1.03330628883E-05 1.11384313379E-05 1.20065602312E-05 1.29423409479E-05 1.39510451530E-05 1.50383585577E-05 1.62104060976E-05 1.74737967366E-05 1.88356461287E-05 2.03036334886E-05 2.18860321286E-05 2.35917597018E-05 2.54304368248E-05 2.74124238383E-05 2.95488991795E-05 3.18519083786E-05 3.43344371945E-05 3.70104907192E-05 3.98951553433E-05 4.30047079062E-05 4.63566894149E-05 4.99700102087E-05 5.38650616090E-05 5.80638228171E-05 6.25899913478E-05 6.74691218007E-05 7.27287537983E-05 7.83985910320E-05 8.45106550533E-05 9.10994641745E-05 9.82022478063E-05 1.05859135621E-04 1.14113407803E-04 1.23011715783E-04 1.32604381075E-04 1.42945643911E-04 1.54094006911E-04 1.66112547744E-04 1.79069283030E-04 1.93037565779E-04 2.08096492719E-04 2.24331360633E-04 2.41834163698E-04 2.60704104831E-04 2.81048175068E-04 3.02981769801E-04 3.26629335745E-04 3.52125108044E-04 3.79613863625E-04 4.09251769403E-04 4.41207267460E-04 4.75662066564E-04 5.12812169299E-04 5.52869024150E-04 5.96060745055E-04 6.42633415866E-04 6.92852549275E-04 7.47004614550E-04 8.05398673346E-04 8.68368251137E-04 9.36273202599E-04 1.00950186355E-03 1.08847331748E-03 1.17363980838E-03 1.26548944953E-03 1.36454902810E-03 1.47138716662E-03 1.58661759865E-03 1.71090283487E-03 1.84495803623E-03 1.98955528678E-03 2.14552807202E-03 2.31377631498E-03 2.49527161113E-03 2.69106305405E-03 2.90228343074E-03 3.13015594091E-03 3.37600149422E-03 3.64124651766E-03 3.92743144355E-03 4.23621990158E-03 4.56940852305E-03 4.92893768243E-03 5.31690294203E-03 5.73556749349E-03 6.18737554009E-03 6.67496665512E-03 7.20119140156E-03 7.76912795157E-03 8.38210008421E-03 9.04369654524E-03 9.75779169288E-03 1.05285678402E-02 1.13605390136E-02 1.22585764892E-02 1.32279360566E-02 1.42742870585E-02 1.54037434297E-02 1.66228964978E-02 1.79388500154E-02 1.93592569513E-02 2.08923585568E-02 2.25470251653E-02 2.43327991268E-02 2.62599395378E-02 2.83394685149E-02 3.05832191740E-02 3.30038845802E-02 3.56150676654E-02 3.84313314510E-02 4.14682490593E-02 4.47424528080E-02 4.82716815704E-02 5.20748253225E-02 5.61719656722E-02 6.05844112050E-02 6.53347256013E-02 7.04467472056E-02 7.59455975213E-02 8.18576766281E-02 8.82106429473E-02 9.50333742236E-02 1.02355907550E-01 1.10209354380E-01 1.18625788501E-01 1.27638102862E-01 1.37279833336E-01 1.47584946725E-01 1.58587590801E-01 1.70321807135E-01 1.82821205691E-01 1.96118605487E-01 2.10245645880E-01 2.25232376617E-01 2.41106839900E-01 2.57894660925E-01 2.75618670083E-01 2.94298586787E-01 3.13950800428E-01 3.34588295800E-01 3.56220773404E-01 3.78855028577E-01 4.02495656558E-01 4.27146156470E-01 4.52810509361E-01 4.79495296853E-01 5.07212415133E-01 5.35982409029E-01 5.65838403071E-01 5.96830539845E-01 6.29030725930E-01 6.62537349247E-01 6.97479433367E-01 7.34019441434E-01 7.72353623762E-01 8.12708398060E-01 8.55330782329E-01 9.00470351826E-01 9.48349601541E-01 9.99119018632E-01 1.05279267943E+00 1.10915996605E+00 1.16766927339E+00 1.22728075216E+00 1.28628780788E+00 1.34211211992E+00 1.39108571859E+00 1.42824808074E+00 1.44720914515E+00 1.44016475627E+00 1.39820530672E+00 1.31213999971E+00 1.17418048943E+00 9.81008601786E-01 7.39001200605E-01 5.04313228741E-01 1.95398817190E-01 1.36095412328E-02 -1.30425105955E-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 9 Number of nonzero Dij 1 1 6.83609600052E-01 1 2 -5.90500578205E-01 2 2 -1.29302858612E+00 3 3 5.93859541012E+00 3 4 -1.66502993534E+01 4 4 3.56730123006E+01 5 5 8.03245669874E+01 5 6 1.27335268476E+01 6 6 1.52619921271E+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 1 1 0 i j (l(j)) -2.14097783582E-01 Q_int 0.00000000000E+00 -4.31073637324E-20 -1.76822152947E-19 -4.08027697071E-19 -7.44016891238E-19 -1.19251462926E-18 -1.76170142310E-18 -2.46023827049E-18 -3.29729283582E-18 -4.28256701236E-18 -5.42632593783E-18 -6.73942853876E-18 -8.23335968303E-18 -9.92026402419E-18 -1.18129816253E-17 -1.39250854550E-17 -1.62709208519E-17 -1.88656470613E-17 -2.17252809494E-17 -2.48667430098E-17 -2.83079057801E-17 -3.20676447935E-17 -3.61658921970E-17 -4.06236931747E-17 -4.54632653200E-17 -5.07080611110E-17 -5.63828336485E-17 -6.25137058262E-17 -6.91282431100E-17 -7.62555301132E-17 -8.39262511642E-17 -9.21727750731E-17 -1.01029244313E-16 -1.10531668845E-16 -1.20718024829E-16 -1.31628358469E-16 -1.43304895256E-16 -1.55792154897E-16 -1.69137072216E-16 -1.83389124331E-16 -1.98600464441E-16 -2.14826062564E-16 -2.32123853567E-16 -2.50554892892E-16 -2.70183520350E-16 -2.91077532413E-16 -3.13308363438E-16 -3.36951276285E-16 -3.62085562806E-16 -3.88794754729E-16 -4.17166845457E-16 -4.47294523349E-16 -4.79275417085E-16 -5.13212353718E-16 -5.49213630085E-16 -5.87393298254E-16 -6.27871465730E-16 -6.70774611192E-16 -7.16235916540E-16 -7.64395616113E-16 -8.15401363942E-16 -8.69408619985E-16 -9.26581056308E-16 -9.87090984242E-16 -1.05111980359E-15 -1.11885847506E-15 -1.19050801698E-15 -1.26628002783E-15 -1.34639723551E-15 -1.43109407515E-15 -1.52061729659E-15 -1.61522660325E-15 -1.71519532392E-15 -1.82081111920E-15 -1.93237672439E-15 -2.05021073058E-15 -2.17464840610E-15 -2.30604256025E-15 -2.44476445151E-15 -2.59120474260E-15 -2.74577450473E-15 -2.90890627349E-15 -3.08105515922E-15 -3.26270001454E-15 -3.45434466195E-15 -3.65651918466E-15 -3.86978128388E-15 -4.09471770597E-15 -4.33194574304E-15 -4.58211481073E-15 -4.84590810730E-15 -5.12404435796E-15 -5.41727964902E-15 -5.72640935638E-15 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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 ; . 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 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 1.55533372328E-04 1.63488349398E-04 1.71579305700E-04 1.79808565607E-04 1.88178493228E-04 1.96691493080E-04 2.05350010784E-04 2.14156533764E-04 2.23113591964E-04 2.32223758573E-04 2.41489650766E-04 2.50913930455E-04 2.60499305052E-04 2.70248528251E-04 2.80164400814E-04 2.90249771379E-04 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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 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-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 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1.59937166224E-09 1.06955540204E-09 7.10343178425E-10 4.68460531089E-10 3.06713927747E-10 1.99317314524E-10 1.28519797439E-10 8.21896913460E-11 5.20963512425E-11 3.26973158072E-11 2.02886109326E-11 1.24140482356E-11 7.45780003839E-12 4.36566258972E-12 2.45599163840E-12 1.29268811061E-12 6.00903473935E-13 2.12167476009E-13 3.00889518926E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 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 0.00000000000E+00 5.80422042191E-07 1.17076558915E-06 1.77120023515E-06 2.38189847345E-06 3.00303574583E-06 3.63479049302E-06 4.27734420593E-06 4.93088147780E-06 5.59559005725E-06 6.27166090219E-06 6.95928823469E-06 7.65866959678E-06 8.37000590718E-06 9.09350151906E-06 9.82936427871E-06 1.05778055852E-05 1.13390404514E-05 1.21132875652E-05 1.29007693528E-05 1.37017120426E-05 1.45163457299E-05 1.53449044431E-05 1.61876262112E-05 1.70447531318E-05 1.79165314409E-05 1.88032115835E-05 1.97050482857E-05 2.06223006277E-05 2.15552321184E-05 2.25041107709E-05 2.34692091796E-05 2.44508045988E-05 2.54491790217E-05 2.64646192621E-05 2.74974170362E-05 2.85478690468E-05 2.96162770686E-05 3.07029480344E-05 3.18081941238E-05 3.29323328526E-05 3.40756871641E-05 3.52385855218E-05 3.64213620041E-05 3.76243563996E-05 3.88479143054E-05 4.00923872259E-05 4.13581326743E-05 4.26455142745E-05 4.39549018666E-05 4.52866716121E-05 4.66412061029E-05 4.80188944703E-05 4.94201324976E-05 5.08453227334E-05 5.22948746073E-05 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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 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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 ; . 37 2/aiida.out 4c596bfe683f8deee391690491feac4e e6365ab398cf902d03506aa8a35262fb7a7f6748 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 7:55 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 2637 1057 325 102471 25821 4337 Generating pointlists ... new r_m : 0.2917 (alat units) 2.1744 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.5375 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.5375 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Ag 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.78 Mb ( 102471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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): -0.051565 Check: negative starting charge=(component2): -0.042487 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 5.209E-02 4.292E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 94.3 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): 5.023E-02 4.692E-02 Magnetic moment per site: atom: 1 charge: 15.3568 magn: 5.0987 constr: 0.0000 atom: 2 charge: 8.1884 magn: 0.5040 constr: 0.0000 atom: 3 charge: 5.7896 magn: 1.0343 constr: 0.0000 atom: 4 charge: 5.7896 magn: 1.0343 constr: 0.0000 atom: 5 charge: 5.7896 magn: 1.0343 constr: 0.0000 total cpu time spent up to now is 24.4 secs total energy = -528.80267913 Ry Harris-Foulkes estimate = -533.59103869 Ry estimated scf accuracy < 7.70136828 Ry total magnetization = 5.69 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 4.988E-02 4.727E-02 Magnetic moment per site: atom: 1 charge: 16.6509 magn: 3.9509 constr: 0.0000 atom: 2 charge: 8.0170 magn: 0.3924 constr: 0.0000 atom: 3 charge: 5.3227 magn: 0.9239 constr: 0.0000 atom: 4 charge: 5.3227 magn: 0.9239 constr: 0.0000 atom: 5 charge: 5.3227 magn: 0.9239 constr: 0.0000 total cpu time spent up to now is 33.7 secs total energy = -531.41704500 Ry Harris-Foulkes estimate = -541.01745546 Ry estimated scf accuracy < 24.81780276 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 4.975E-02 4.780E-02 Magnetic moment per site: atom: 1 charge: 16.8575 magn: 2.8897 constr: 0.0000 atom: 2 charge: 7.9062 magn: 0.2671 constr: 0.0000 atom: 3 charge: 5.4543 magn: 0.6926 constr: 0.0000 atom: 4 charge: 5.4543 magn: 0.6926 constr: 0.0000 atom: 5 charge: 5.4543 magn: 0.6926 constr: 0.0000 total cpu time spent up to now is 42.6 secs total energy = -534.66084509 Ry Harris-Foulkes estimate = -534.93616595 Ry estimated scf accuracy < 1.61923332 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.6 negative rho (up, down): 4.988E-02 4.973E-02 Magnetic moment per site: atom: 1 charge: 17.3209 magn: 0.2027 constr: 0.0000 atom: 2 charge: 7.7859 magn: -0.0494 constr: 0.0000 atom: 3 charge: 5.5008 magn: 0.0948 constr: 0.0000 atom: 4 charge: 5.5008 magn: 0.0948 constr: 0.0000 atom: 5 charge: 5.5008 magn: 0.0948 constr: 0.0000 total cpu time spent up to now is 51.3 secs total energy = -534.62509567 Ry Harris-Foulkes estimate = -534.74447275 Ry estimated scf accuracy < 0.64350878 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.4 negative rho (up, down): 4.989E-02 4.992E-02 Magnetic moment per site: atom: 1 charge: 17.3605 magn: -0.1925 constr: 0.0000 atom: 2 charge: 7.8153 magn: -0.0500 constr: 0.0000 atom: 3 charge: 5.4807 magn: -0.0052 constr: 0.0000 atom: 4 charge: 5.4807 magn: -0.0052 constr: 0.0000 atom: 5 charge: 5.4807 magn: -0.0052 constr: 0.0000 total cpu time spent up to now is 60.2 secs total energy = -534.76241782 Ry Harris-Foulkes estimate = -534.76973191 Ry estimated scf accuracy < 0.03857834 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.21 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 2.5 negative rho (up, down): 4.980E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3257 magn: -0.0241 constr: 0.0000 atom: 2 charge: 7.8375 magn: -0.0117 constr: 0.0000 atom: 3 charge: 5.4677 magn: 0.0156 constr: 0.0000 atom: 4 charge: 5.4677 magn: 0.0156 constr: 0.0000 atom: 5 charge: 5.4677 magn: 0.0156 constr: 0.0000 total cpu time spent up to now is 69.2 secs total energy = -534.76050052 Ry Harris-Foulkes estimate = -534.76512247 Ry estimated scf accuracy < 0.01177996 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 2.5 negative rho (up, down): 4.978E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3290 magn: -0.0122 constr: 0.0000 atom: 2 charge: 7.8330 magn: -0.0076 constr: 0.0000 atom: 3 charge: 5.4696 magn: 0.0109 constr: 0.0000 atom: 4 charge: 5.4696 magn: 0.0109 constr: 0.0000 atom: 5 charge: 5.4696 magn: 0.0109 constr: 0.0000 total cpu time spent up to now is 77.9 secs total energy = -534.76293136 Ry Harris-Foulkes estimate = -534.76295271 Ry estimated scf accuracy < 0.00017427 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 3.3 negative rho (up, down): 4.977E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3311 magn: 0.0041 constr: 0.0000 atom: 2 charge: 7.8330 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.4697 magn: 0.0038 constr: 0.0000 atom: 4 charge: 5.4697 magn: 0.0038 constr: 0.0000 atom: 5 charge: 5.4697 magn: 0.0038 constr: 0.0000 total cpu time spent up to now is 86.8 secs total energy = -534.76300101 Ry Harris-Foulkes estimate = -534.76298083 Ry estimated scf accuracy < 0.00002124 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-08, avg # of iterations = 2.3 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3312 magn: -0.0019 constr: 0.0000 atom: 2 charge: 7.8334 magn: -0.0009 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0005 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0005 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0005 constr: 0.0000 total cpu time spent up to now is 95.6 secs total energy = -534.76301223 Ry Harris-Foulkes estimate = -534.76301188 Ry estimated scf accuracy < 0.00000411 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 = 8.22E-09, avg # of iterations = 2.6 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 104.4 secs total energy = -534.76301297 Ry Harris-Foulkes estimate = -534.76301336 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.7 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 113.2 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000003 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 = 5.52E-11, avg # of iterations = 3.0 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3305 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 122.1 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 6.6E-10 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 = 1.33E-12, avg # of iterations = 2.7 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 131.1 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.0E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-13, avg # of iterations = 2.5 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 139.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1683 14.7981 15.3034 15.3034 18.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8806 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1219 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4467 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6784 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2729 -23.2729 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3034 15.3034 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4465 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 18.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4467 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84916838 Ry hartree contribution = 121.65112001 Ry xc contribution = -92.25138755 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 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= 0.48 0.00000329 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000329 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 0.00000329 0.00 0.00 0.48 kinetic stress (kbar) 34221.39 0.00 0.00 0.00 34221.39 0.00 0.00 0.00 34221.39 local stress (kbar) 5325.87 -0.00 -0.00 -0.00 5325.87 0.00 -0.00 0.00 5325.87 nonloc. stress (kbar) -1584.34 0.00 0.00 0.00 -1584.34 0.00 0.00 0.00 -1584.34 hartree stress (kbar) 14398.49 0.00 0.00 0.00 14398.49 -0.00 0.00 -0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 0.00 -0.00 0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 -0.00 -0.00 -10840.24 -0.00 -0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 = -534.7630132388 Ry Begin final coordinates new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 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 2637 1057 325 102471 25821 4337 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Ag 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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): -0.051565 Check: negative starting charge=(component2): -0.042487 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 5.209E-02 4.292E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 205.8 secs per-process dynamical memory: 90.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 negative rho (up, down): 5.014E-02 4.681E-02 Magnetic moment per site: atom: 1 charge: 15.3500 magn: 5.0975 constr: 0.0000 atom: 2 charge: 8.1912 magn: 0.5047 constr: 0.0000 atom: 3 charge: 5.7825 magn: 1.0341 constr: 0.0000 atom: 4 charge: 5.7825 magn: 1.0341 constr: 0.0000 atom: 5 charge: 5.7825 magn: 1.0341 constr: 0.0000 total cpu time spent up to now is 216.8 secs total energy = -528.79958644 Ry Harris-Foulkes estimate = -533.59675118 Ry estimated scf accuracy < 7.71223963 Ry total magnetization = 5.69 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 4.982E-02 4.718E-02 Magnetic moment per site: atom: 1 charge: 16.6469 magn: 3.9462 constr: 0.0000 atom: 2 charge: 8.0161 magn: 0.3927 constr: 0.0000 atom: 3 charge: 5.3206 magn: 0.9250 constr: 0.0000 atom: 4 charge: 5.3206 magn: 0.9250 constr: 0.0000 atom: 5 charge: 5.3206 magn: 0.9250 constr: 0.0000 total cpu time spent up to now is 226.1 secs total energy = -531.43936193 Ry Harris-Foulkes estimate = -541.01868219 Ry estimated scf accuracy < 24.71438737 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 4.971E-02 4.773E-02 Magnetic moment per site: atom: 1 charge: 16.8525 magn: 2.8943 constr: 0.0000 atom: 2 charge: 7.9055 magn: 0.2683 constr: 0.0000 atom: 3 charge: 5.4531 magn: 0.6947 constr: 0.0000 atom: 4 charge: 5.4531 magn: 0.6947 constr: 0.0000 atom: 5 charge: 5.4531 magn: 0.6947 constr: 0.0000 total cpu time spent up to now is 235.0 secs total energy = -534.66358861 Ry Harris-Foulkes estimate = -534.94337910 Ry estimated scf accuracy < 1.63515586 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.90 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.6 negative rho (up, down): 4.985E-02 4.971E-02 Magnetic moment per site: atom: 1 charge: 17.3175 magn: 0.2285 constr: 0.0000 atom: 2 charge: 7.7873 magn: -0.0473 constr: 0.0000 atom: 3 charge: 5.5005 magn: 0.0997 constr: 0.0000 atom: 4 charge: 5.5005 magn: 0.0997 constr: 0.0000 atom: 5 charge: 5.5005 magn: 0.0997 constr: 0.0000 total cpu time spent up to now is 243.7 secs total energy = -534.62288042 Ry Harris-Foulkes estimate = -534.74718191 Ry estimated scf accuracy < 0.65423091 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.4 negative rho (up, down): 4.989E-02 4.993E-02 Magnetic moment per site: atom: 1 charge: 17.3622 magn: -0.1943 constr: 0.0000 atom: 2 charge: 7.8135 magn: -0.0510 constr: 0.0000 atom: 3 charge: 5.4817 magn: -0.0058 constr: 0.0000 atom: 4 charge: 5.4817 magn: -0.0058 constr: 0.0000 atom: 5 charge: 5.4817 magn: -0.0058 constr: 0.0000 total cpu time spent up to now is 252.6 secs total energy = -534.76289433 Ry Harris-Foulkes estimate = -534.76890047 Ry estimated scf accuracy < 0.03690518 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-05, avg # of iterations = 2.8 negative rho (up, down): 4.981E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3251 magn: -0.0217 constr: 0.0000 atom: 2 charge: 7.8393 magn: -0.0126 constr: 0.0000 atom: 3 charge: 5.4670 magn: 0.0167 constr: 0.0000 atom: 4 charge: 5.4670 magn: 0.0167 constr: 0.0000 atom: 5 charge: 5.4670 magn: 0.0167 constr: 0.0000 total cpu time spent up to now is 261.5 secs total energy = -534.76021698 Ry Harris-Foulkes estimate = -534.76545338 Ry estimated scf accuracy < 0.01286265 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.6 negative rho (up, down): 4.979E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3282 magn: -0.0143 constr: 0.0000 atom: 2 charge: 7.8339 magn: -0.0091 constr: 0.0000 atom: 3 charge: 5.4692 magn: 0.0122 constr: 0.0000 atom: 4 charge: 5.4692 magn: 0.0122 constr: 0.0000 atom: 5 charge: 5.4692 magn: 0.0122 constr: 0.0000 total cpu time spent up to now is 270.2 secs total energy = -534.76290581 Ry Harris-Foulkes estimate = -534.76299165 Ry estimated scf accuracy < 0.00033802 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-07, avg # of iterations = 2.9 negative rho (up, down): 4.977E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3313 magn: 0.0030 constr: 0.0000 atom: 2 charge: 7.8326 magn: -0.0012 constr: 0.0000 atom: 3 charge: 5.4698 magn: 0.0035 constr: 0.0000 atom: 4 charge: 5.4698 magn: 0.0035 constr: 0.0000 atom: 5 charge: 5.4698 magn: 0.0035 constr: 0.0000 total cpu time spent up to now is 279.0 secs total energy = -534.76299495 Ry Harris-Foulkes estimate = -534.76296917 Ry estimated scf accuracy < 0.00002353 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.5 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3311 magn: -0.0011 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0006 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0006 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0006 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0006 constr: 0.0000 total cpu time spent up to now is 287.9 secs total energy = -534.76301141 Ry Harris-Foulkes estimate = -534.76301350 Ry estimated scf accuracy < 0.00000830 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 = 1.66E-08, avg # of iterations = 2.5 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3305 magn: 0.0002 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 296.7 secs total energy = -534.76301311 Ry Harris-Foulkes estimate = -534.76301322 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 2.1 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3305 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 305.4 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000001 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 = 2.21E-11, avg # of iterations = 2.8 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 314.3 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.8E-10 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 = 3.64E-13, avg # of iterations = 2.9 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 323.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1683 14.7981 15.3034 15.3034 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3826 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8806 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1219 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6193 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2000 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1158 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6784 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7873 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4474 -41.4474 -23.2729 -23.2729 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3858 14.0197 14.0197 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5004 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4464 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4465 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3692 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2012 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4467 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2505 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2753 -23.2753 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7770 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3151 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 8.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84916861 Ry hartree contribution = 121.65112038 Ry xc contribution = -92.25138769 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 13 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= 0.48 0.00000328 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000328 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 0.00000328 0.00 0.00 0.48 kinetic stress (kbar) 34221.39 0.00 0.00 0.00 34221.39 0.00 0.00 0.00 34221.39 local stress (kbar) 5325.87 -0.00 -0.00 -0.00 5325.87 0.00 -0.00 0.00 5325.87 nonloc. stress (kbar) -1584.34 0.00 0.00 0.00 -1584.34 0.00 0.00 0.00 -1584.34 hartree stress (kbar) 14398.49 0.00 -0.00 0.00 14398.49 0.00 -0.00 0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 -0.00 -0.00 -0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 0.00 -0.00 -10840.24 -0.00 0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 : 21.81s CPU 22.06s WALL ( 2 calls) electrons : 238.91s CPU 241.65s WALL ( 2 calls) forces : 26.73s CPU 26.91s WALL ( 2 calls) stress : 71.24s CPU 71.89s WALL ( 2 calls) Called by init_run: wfcinit : 1.30s CPU 1.32s WALL ( 2 calls) potinit : 2.96s CPU 3.02s WALL ( 2 calls) Called by electrons: c_bands : 44.77s CPU 45.09s WALL ( 27 calls) sum_band : 93.37s CPU 94.53s WALL ( 27 calls) v_of_rho : 12.14s CPU 12.25s WALL ( 29 calls) v_h : 0.44s CPU 0.44s WALL ( 29 calls) v_xc : 13.14s CPU 13.30s WALL ( 33 calls) newd : 92.51s CPU 93.56s WALL ( 29 calls) mix_rho : 1.88s CPU 1.87s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.98s CPU 1.04s WALL ( 300 calls) cegterg : 38.40s CPU 38.60s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 135 calls) addusdens : 82.08s CPU 83.15s WALL ( 27 calls) Called by *egterg: h_psi : 31.48s CPU 31.64s WALL ( 530 calls) s_psi : 1.66s CPU 1.63s WALL ( 530 calls) g_psi : 0.24s CPU 0.24s WALL ( 385 calls) cdiaghg : 0.90s CPU 0.90s WALL ( 520 calls) cegterg:over : 1.63s CPU 1.61s WALL ( 385 calls) cegterg:upda : 1.23s CPU 1.29s WALL ( 385 calls) cegterg:last : 0.61s CPU 0.61s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 28.13s CPU 28.24s WALL ( 530 calls) h_psi:vnl : 3.20s CPU 3.20s WALL ( 530 calls) add_vuspsi : 1.61s CPU 1.68s WALL ( 530 calls) General routines calbec : 2.20s CPU 2.13s WALL ( 685 calls) fft : 6.82s CPU 6.93s WALL ( 967 calls) ffts : 0.15s CPU 0.16s WALL ( 112 calls) fftw : 27.71s CPU 28.12s WALL ( 25830 calls) interpolate : 1.18s CPU 1.20s WALL ( 112 calls) Parallel routines fft_scatter : 4.06s CPU 4.18s WALL ( 26909 calls) PWSCF : 5m59.34s CPU 6m 6.06s WALL This run was terminated on: 19:14: 1 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915943 resources: utime ~2900s, stime ~19s, Rss ~254460, inblocks ~243512, outblocks ~233458 ; . 38 2/data-file.xml 83910767102dd6b17832b8f402869f50 313878f15b071a189acd9785f5052dc171ca8a9c ? output ;
T T F F None free 7.454785502027285E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+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 Ag 1.078682000000000E+002 ag_pbesol_v1.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 -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 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id01530\", \"submission_time\": {\"date\": \"2014-10-27T19:01:24.000000\", = \"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=3D460084'\\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|= |00:31:04|1864|0:0|00:03:53|18:59:44|19:05:17|0:0|31143|ch3|460084|aiida-35= 164||||||||||8|1|nid01530||36542|normal|1|8|00:01:40|00:13:20|800|19:01:24|= COMPLETED|18:59:44|00:00:00|00:00.172|00:30:00|00:01.556|22892|mounet|00:01= .384|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint||00:03:53|233||00:03:53|19= :01:24|19:05:17|0:0|||460084.batch|batch|95820K|nid01530|0|204124K|nid01530= |0|00:00:00|nid01530|0|1|1|nid01530|1||||1|INVALID|INVALID||19:01:24|COMPLE= TED|19:01:24|00:00:00|00:00.172||00:01.556|||00:01.384|\\n\\nstderr:\\n\\n\= ", \"raw_data\": [\"460084\", \"R\", \"None\", \"daint02\", \"mounet\", \"1= \", \"8\", \"nid01530\", \"normal\", \"30:00\", \"3:45\", \"2014-10-27T19:0= 1:24\", \"aiida-35164\"], \"annotation\": \"None\", \"requested_wallclock_t= ime_seconds\": 1800}", "job_id": "460084", "scheduler_state": "DONE", "pars= er": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresource= _params": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpipr= ocs_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/ca= /0a/5905-5fc5-4447-844d-fcbc01e23a74", "state": "FINISHED", "linkname_retri= eved": "retrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3",= "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2014-10-27T18:= 06:01.284325"}, "4590": {"cmdline": ["-nk", "8"]}, "4591": {"mesh": [6, 6, = 6], "offset": [0.0, 0.0, 0.0]}, "2363": {"array|energy_accuracy": [4], "arr= ay|energy_xc": [4], "array|lattice_vectors_relax": [3, 3, 3], "array|energy= _threshold": [4], "array|energy_one_electron": [4], "array|energy_smearing"= : [4], "array|atomic_positions_relax": [3, 5, 3], "array|fermi_energy": [4]= , "array|atomic_species_name": [5], "array|forces": [4, 5, 3], "array|scf_i= terations": [4], "array|energy_ewald": [4], "array|stress": [4, 3, 3], "arr= ay|energy_hartree": [4], "array|energy": [4], "array|total_force": [4]}, "2= 362": {"xml_warnings": [], "monkhorst_pack_offset": [0, 0, 0], "non_colinea= r_calculation": false, "symmetries": [{"symmetry_number": 0, "t_rev": "0"},= {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_number": 34, "t_rev": "0= "}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry_number": 36, "t_rev":= "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symmetry_number": 38, "t_re= v": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"symmetry_number": 40, "t= _rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, {"symmetry_number": 42,= "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"symmetry_number": = 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": "0"}, {"symmetry_number= ": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0"}, {"symmetry_num= ber": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"symmetry_= number": 50, "t_rev": "0"}, {"symmetry_number": 51, "t_rev": "0"}, {"symmet= ry_number": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"sym= metry_number": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}, {"= symmetry_number": 32, "t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"},= {"symmetry_number": 34, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0= "}, {"symmetry_number": 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev":= "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_re= v": "0"}, {"symmetry_number": 40, "t_rev": "0"}, {"symmetry_number": 41, "t= _rev": "0"}, {"symmetry_number": 42, "t_rev": "0"}, {"symmetry_number": 43,= "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"}, {"symmetry_number": = 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev": "0"}, {"symmetry_number= ": 47, "t_rev": "0"}, {"symmetry_number": 48, "t_rev": "0"}, {"symmetry_num= ber": 49, "t_rev": "0"}, {"symmetry_number": 50, "t_rev": "0"}, {"symmetry_= number": 51, "t_rev": "0"}, {"symmetry_number": 52, "t_rev": "0"}, {"symmet= ry_number": 53, "t_rev": "0"}, {"symmetry_number": 54, "t_rev": "0"}, {"sym= metry_number": 55, "t_rev": "0"}], "format_version": "1.4.0", "number_of_at= oms": 5, "energy_hartree_units": "eV", "energy": -7275.82070423596, "rho_cu= toff_units": "eV", "energy_hartree": 1655.14759349138, "inversion_symmetry"= : true, "has_electric_field": false, "magnetization_angle2": [0.0, 0.0, 0.0= ], "homo": 11.9223646428443, "number_of_atomic_wfc": 38, "number_of_bands":= 30, "fixed_occupations": false, "monkhorst_pack_grid": [6, 6, 6], "energy_= ewald_units": "eV", "spin_orbit_domag": false, "wfc_cutoff_units": "eV", "f= ft_grid": [60, 60, 60], "fermi_energy": 11.9223646428443, "lsda": false, "w= all_time": " 10m25.56s ", "magnetization_angle1": [0.0, 0.0, 0.0], "pp_c= heck_flag": true, "energy_ewald": -5065.58375775139, "ethr": [], "no_time_r= ev_operations": false, "energy_accuracy_units": "eV", "smearing_method": tr= ue, "number_of_symmetries": 48, "number_of_species": 3, "number_of_bravais_= symmetries": 48, "parser_info": "AiiDA QE Parser v0.1", "k_points_units": "= 2 pi / Angstrom", "smooth_fft_grid": [40, 40, 40], "homo_units": "eV", "ene= rgy_smearing_units": "eV", "constraint_mag": 0, "fermi_energy_units": "eV",= "warnings": [], "do_not_use_time_reversal": false, "rho_cutoff": 8163.4150= 3518, "pointgroup_schoenflies": "O_h", "energy_threshold": 1e-13, "pointgro= up_international": "m-3m", "lda_plus_u_calculation": false, "scf_iterations= ": 13, "beta_real_space": false, "charge_density": "./charge-density.dat", = "dft_exchange_correlation": "SLA PW PSX PSC", "parser_warnings": [], "w= all_time_seconds": 625.56, "number_of_k_points": 20, "has_dipole_correction= ": false, "starting_magnetization": [0.0, 0.0, 0.0], "symmetries_units": "c= rystal", "volume": 61.3915854087924, "forces_units": "ev / angstrom", "stre= ss": [[0.0481033526640807, 0.0, 0.0], [0.0, 0.0481033526640807, 0.0], [0.0,= 0.0, 0.0481033526640807]], "spin_orbit_calculation": false, "creator_name"= : "pwscf", "energy_one_electron_units": "eV", "wfc_cutoff": 816.341503518, = "tetrahedron_method": false, "time_reversal_flag": true, "stress_units": "G= Pascal", "energy_one_electron": -2610.240608175, "format_name": "qexml", "t= otal_force_units": "ev / angstrom", "energy_xc": -1255.14393139278, "energy= _smearing": -4.08170751759e-07, "q_real_space": false, "energy_units": "eV"= , "total_force": 0.0, "number_of_spin_components": 1, "energy_accuracy": 1.= 0748496462987e-12, "lkpoint_dir": true, "number_of_electrons": 50.0, "energ= y_xc_units": "eV", "creator_version": "5.1"}, "1566": {"remote_path": "/scr= atch/daint/mounet/aiida_run/13/b7/38ee-f622-4664-b4db-784a063908c9"}, "3581= ": {"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": {"occupations": "smearing", "smearing": "ga= ussian", "degauss": 0.02, "ecutwfc": 60, "ecutrho": 600}}, "4313": {"remote= _path": "/scratch/daint/mounet/aiida_run/ca/0a/5905-5fc5-4447-844d-fcbc01e2= 3a74"}, "674": {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "671": {"ret= rieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-st= dout.txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"460108= \", \"wallclock_time_seconds\": 346, \"title\": \"aiida-35451\", \"num_mach= ines\": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mp= iprocs\": 8, \"allocated_machines_raw\": \"nid03327\", \"submission_time\":= {\"date\": \"2014-10-27T19:07:50.000000\", \"timezone\": null}, \"job_owne= r\": \"mounet\", \"detailedJobinfo\": \"Detailed jobinfo obtained with comm= and 'sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveV= MSize,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,E= nd,ExitCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,= MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeL= ist,NTasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,St= art,State,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --= parsable --jobs=3D460108'\\nReturn Code: 0\\n------------------------------= -------------------------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCP= U|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitC= ode|Elapsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode= |MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUT= ask|NCPUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved= |ResvCPU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalC= PU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||00:49:28|2968|0:0|00:06:11|19:= 07:40|19:14:01|0:0|31143|ch3|460108|aiida-35451||||||||||8|1|nid03327||3654= 1|normal|1|8|00:00:10|00:01:20|80|19:07:50|COMPLETED|19:07:40|00:00:00|00:0= 0.152|00:30:00|00:01.604|22892|mounet|00:01.452|\\n1|ch3|1134|00:00:00|0|85= 24K|77072K|daint||00:06:11|371||00:06:11|19:07:50|19:14:01|0:0|||460108.bat= ch|batch|8524K|nid03327|0|77072K|nid03327|0|00:00:00|nid03327|0|1|1|nid0332= 7|1||||1|INVALID|INVALID||19:07:50|COMPLETED|19:07:50|00:00:00|00:00.152||0= 0:01.604|||00:01.452|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460108\", \"R\= ", \"None\", \"daint05\", \"mounet\", \"1\", \"8\", \"nid03327\", \"normal\= ", \"30:00\", \"5:46\", \"2014-10-27T19:07:50\", \"aiida-35451\"], \"annota= tion\": \"None\", \"requested_wallclock_time_seconds\": 1800}", "job_id": "= 460108", "scheduler_state": "DONE", "parser": "quantumespresso.basicpw", "m= ax_wallclock_seconds": 1800, "jobresource_params": {"num_machines": 1, "num= _mpiprocs_per_machine": 8, "default_mpiprocs_per_machine": 8}, "remote_work= dir": "/scratch/daint/mounet/aiida_run/e5/30/e127-3100-43a6-8ade-6149797c44= 9c", "state": "FINISHED", "linkname_retrieved": "retrieved", "custom_schedu= ler_commands": "#SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "= scheduler_lastchecktime": "2014-10-27T18:14:32.091218"}, "1911": {"kinds": = [{"symbols": ["Ag"], "weights": [1.0], "mass": 107.8682, "name": "Ag"}, {"s= ymbols": ["Ta"], "mass": 180.94788, "weights": [1.0], "name": "Ta"}, {"symb= ols": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true= , "pbc2": true, "pbc1": true, "sites": [{"position": [0.0, -1.0298049247356= 4e-31, 0.0], "kind_name": "Ag"}, {"position": [1.97245129129756, 1.97245129= 129756, 1.97245129129756], "kind_name": "Ta"}, {"position": [1.972451291297= 56, 1.97245129129756, 0.0], "kind_name": "O"}, {"position": [1.972451291297= 56, 3.2147775526838e-32, 1.97245129129756], "kind_name": "O"}, {"position":= [0.0, 1.97245129129756, 1.97245129129756], "kind_name": "O"}], "cell": [[3= .94490258259512, 0.0, 0.0], [0.0, 3.94490258259512, 0.0], [0.0, 0.0, 3.9449= 0258259512]]}, "1910": {}, "1912": {"array|kpoints": [20, 3], "array|weight= s": [20], "pbc3": true, "pbc2": true, "pbc1": true, "cell": [[3.94490258259= 512, 0.0, 0.0], [0.0, 3.94490258259512, 0.0], [0.0, 0.0, 3.94490258259512]]= }, "3544": {"kinds": [{"symbols": ["Ag"], "weights": [1.0], "mass": 107.868= 2, "name": "Ag"}, {"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": [{"position": [= 0.0, 0.0, 0.0], "kind_name": "Ag"}, {"position": [1.9724512913, 1.972451291= 3, 1.9724512913], "kind_name": "Ta"}, {"position": [1.9724512913, 1.9724512= 913, 0.0], "kind_name": "O"}, {"position": [1.9724512913, 0.0, 1.9724512913= ], "kind_name": "O"}, {"position": [0.0, 1.9724512913, 1.9724512913], "kind= _name": "O"}], "cell": [[3.9449025826, 0.0, 0.0], [0.0, 3.9449025826, 0.0],= [0.0, 0.0, 3.9449025826]]}, "2274": {}, "2555": {"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|stress": [2, 3,= 3], "array|energy_hartree": [2], "array|energy": [2], "array|total_force":= [2]}, "3543": {"array|kpoints": [20, 3], "array|weights": [20], "pbc3": tr= ue, "pbc2": true, "pbc1": true, "cell": [[3.9449025826, 0.0, 0.0], [0.0, 3.= 9449025826, 0.0], [0.0, 0.0, 3.9449025826]]}, "3548": {"xml_warnings": [], = "monkhorst_pack_offset": [0, 0, 0], "non_colinear_calculation": false, "sym= metries": [{"symmetry_number": 0, "t_rev": "0"}, {"symmetry_number": 33, "t= _rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetry_number": 35,= "t_rev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symmetry_number": = 37, "t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"symmetry_number= ": 39, "t_rev": "0"}, {"symmetry_number": 40, "t_rev": "0"}, {"symmetry_num= ber": 41, "t_rev": "0"}, {"symmetry_number": 42, "t_rev": "0"}, {"symmetry_= number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"}, {"symmet= ry_number": 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev": "0"}, {"sym= metry_number": 47, "t_rev": "0"}, {"symmetry_number": 48, "t_rev": "0"}, {"= symmetry_number": 49, "t_rev": "0"}, {"symmetry_number": 50, "t_rev": "0"},= {"symmetry_number": 51, "t_rev": "0"}, {"symmetry_number": 52, "t_rev": "0= "}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_number": 54, "t_rev":= "0"}, {"symmetry_number": 55, "t_rev": "0"}, {"symmetry_number": 32, "t_re= v": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_number": 34, "t= _rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry_number": 36,= "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symmetry_number": = 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"symmetry_number= ": 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, {"symmetry_num= ber": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"symmetry_= number": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": "0"}, {"symmet= ry_number": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0"}, {"sym= metry_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"= symmetry_number": 50, "t_rev": "0"}, {"symmetry_number": 51, "t_rev": "0"},= {"symmetry_number": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0= "}, {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev":= "0"}], "format_version": "1.4.0", "number_of_atoms": 5, "energy_hartree_un= its": "eV", "energy": -7275.82070423596, "rho_cutoff_units": "eV", "energy_= hartree": 1655.14748029202, "inversion_symmetry": true, "has_electric_field= ": false, "magnetization_angle2": [0.0, 0.0, 0.0], "homo": 11.9223671384499= , 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aiida/nodes/01/17/d729-3516-4854-8fd0-fbe0e9504ce7/ . . ? ? . . 45 aiida/nodes/01/17/d729-3516-4854-8fd0-fbe0e9504ce7/path/ . . ? ? . . 46 aiida/nodes/01/17/d729-3516-4854-8fd0-fbe0e9504ce7/path/atomic_positions_relax.npy b0e38a82a6b42e243d13b3a1e840c9a0 5cf96056dbec02f70b1b93fe80f4cdb382e44d2c ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDEsIDUsIDMpLCB9ICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACGxLwVKY//P4bE vBUpj/8/hsS8FSmP/z+GxLwVKY//P4bEvBUpj/8/AAAAAAAAAACGxLwVKY//PwAAAAAAAAAAhsS8 FSmP/z8AAAAAAAAAAIbEvBUpj/8/hsS8FSmP/z8= ; base64 47 aiida/nodes/01/17/d729-3516-4854-8fd0-fbe0e9504ce7/path/atomic_species_name.npy cf12608d8b6fbca307e0ce1e4717e339 e601e6d13b2824c540f7f864b88b6df2d4f7ce8e ? ? ;=93NUMPY=01=00F=00{'descr': '|S2', 'fortran_order': False, 'shape': (5,), }= =20 AgTaO=00O=00O=00 ; quoted-printable 48 aiida/nodes/01/17/d729-3516-4854-8fd0-fbe0e9504ce7/path/energy.npy 9426fbdd29904a59299396cdd8c39f8b 704c79a68df48c9f35e7d7e4942228e2a6d29ef8 ? ? ;=93NUMPY=01=00F=00{'descr': '~=AC=1Ax=E8-=EA=3D ; quoted-printable 50 aiida/nodes/01/17/d729-3516-4854-8fd0-fbe0e9504ce7/path/energy_ewald.npy 164466707db8348056ae0115b08730ef 0534c59d6a011235f02bbac8d1c82f5d2c3c4dd7 ? ? ;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 75 aiida/nodes/13/b7/38ee-f622-4664-b4db-784a063908c9/raw_input/aiida.in fb9f265b33e5addc5ed9e2e394cafe0e 507bd2d95cbc482bb167c417d2acea3e4a242669 ? ? ;&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 Ag 107.8682 ag_pbesol_v1.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 Ag 0.0000000000 0.0000000000 0.0000000000 Ta 1.9989084150 1.9989084150 1.9989084150 O 1.9989084150 1.9989084150 0.0000000000 O 1.9989084150 0.0000000000 1.9989084150 O 0.0000000000 1.9989084150 1.9989084150 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9978168300 0.0000000000 0.0000000000 0.0000000000 3.9978168300 0.0000000000 0.0000000000 0.0000000000 3.9978168300 ; . 76 aiida/nodes/13/b7/38ee-f622-4664-b4db-784a063908c9/raw_input/out/ . . ? ? . . 77 aiida/nodes/13/b7/38ee-f622-4664-b4db-784a063908c9/raw_input/pseudo/ . . ? ? . . 78 aiida/nodes/14/ . . ? ? . . 79 aiida/nodes/14/f9/ . . ? ? . . 80 aiida/nodes/14/f9/291e-0727-4c7c-9463-1ff938bc6768/ . . ? ? . . 81 aiida/nodes/14/f9/291e-0727-4c7c-9463-1ff938bc6768/path/ . . ? ? . . 82 aiida/nodes/24/ . . ? ? . . 83 aiida/nodes/24/01/ . . ? ? . . 84 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 85 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 86 aiida/nodes/2a/ . . ? ? . . 87 aiida/nodes/2a/b2/ . . ? ? . . 88 aiida/nodes/2a/b2/2931-c69e-4653-b422-95c2204f4e95/ . . ? ? . . 89 aiida/nodes/2a/b2/2931-c69e-4653-b422-95c2204f4e95/path/ . . ? ? . . 90 aiida/nodes/34/ . . ? ? . . 91 aiida/nodes/34/13/ . . ? ? . . 92 aiida/nodes/34/13/07a8-d2ba-49ec-890f-504ef72565a9/ . . ? ? . . 93 aiida/nodes/34/13/07a8-d2ba-49ec-890f-504ef72565a9/path/ . . ? ? . . 94 aiida/nodes/3b/ . . ? ? . . 95 aiida/nodes/3b/18/ . . ? ? . . 96 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 97 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 98 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 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 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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 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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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 99 aiida/nodes/3b/e8/ . . ? ? . . 100 aiida/nodes/3b/e8/651f-396f-4d80-bdf2-7c819b695f72/ . . ? ? . . 101 aiida/nodes/3b/e8/651f-396f-4d80-bdf2-7c819b695f72/path/ . . ? ? . . 102 aiida/nodes/3b/e8/651f-396f-4d80-bdf2-7c819b695f72/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 103 aiida/nodes/3b/e8/651f-396f-4d80-bdf2-7c819b695f72/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 104 aiida/nodes/3b/e8/651f-396f-4d80-bdf2-7c819b695f72/path/aiida.out c4c2c7cd33da8af2380839c1df9f3e66 fa17131c01ffa53ff0d121994759c95f23ed96ec ? ? ; 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 2637 1057 325 102471 25821 4337 bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.78 Mb ( 102471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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= -0.094053 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.500E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 75.3 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): 9.731E-02 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = -533.79502252 Ry Harris-Foulkes estimate = -535.23611578 Ry estimated scf accuracy < 1.77307516 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 3.6 negative rho (up, down): 9.818E-02 0.000E+00 total cpu time spent up to now is 26.9 secs total energy = -533.64752552 Ry Harris-Foulkes estimate = -535.81733939 Ry estimated scf accuracy < 5.50308755 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 3.0 negative rho (up, down): 9.832E-02 0.000E+00 total cpu time spent up to now is 33.2 secs total energy = -534.76429891 Ry Harris-Foulkes estimate = -534.80237224 Ry estimated scf accuracy < 0.13342657 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 1.9 negative rho (up, down): 9.925E-02 0.000E+00 total cpu time spent up to now is 39.3 secs total energy = -534.75434378 Ry Harris-Foulkes estimate = -534.77250735 Ry estimated scf accuracy < 0.03954902 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 2.8 negative rho (up, down): 9.956E-02 0.000E+00 total cpu time spent up to now is 45.5 secs total energy = -534.76314825 Ry Harris-Foulkes estimate = -534.76350092 Ry estimated scf accuracy < 0.00120862 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 2.3 negative rho (up, down): 9.950E-02 0.000E+00 total cpu time spent up to now is 51.8 secs total energy = -534.76273742 Ry Harris-Foulkes estimate = -534.76337792 Ry estimated scf accuracy < 0.00123467 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 2.5 negative rho (up, down): 9.952E-02 0.000E+00 total cpu time spent up to now is 58.0 secs total energy = -534.76300985 Ry Harris-Foulkes estimate = -534.76301483 Ry estimated scf accuracy < 0.00000980 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.5 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 64.3 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301321 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.5 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 70.6 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301326 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.9 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 76.7 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 9.8E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 2.8 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 82.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6199 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2059 -23.1791 -23.1791 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3858 14.0197 14.0197 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6197 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2817 -23.1759 -23.1759 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2045 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5004 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9579 14.0336 14.7352 18.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2554 -23.2025 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9450 14.8934 15.3064 15.8594 18.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6196 -41.4481 -41.4468 -41.4463 -23.2804 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6708 10.2402 10.3418 10.4613 10.7164 15.2501 15.3633 15.5525 16.6689 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6195 -41.4480 -41.4473 -41.4464 -23.2778 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3692 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3069 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7798 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 18.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9087 -56.6197 -41.4465 -41.4463 -41.4463 -23.2041 -23.2034 -23.2034 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4466 -41.4463 -23.2542 -23.2015 -23.2012 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6195 -41.4474 -41.4471 -41.4465 -23.2519 -23.2515 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6767 9.9509 10.4054 10.7511 10.8406 15.1630 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4477 -41.4473 -41.4466 -23.2766 -23.2505 -23.1980 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8486 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2753 -23.2753 -23.1969 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6647 9.7874 10.6377 10.6377 10.9946 15.7770 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4475 -41.4471 -41.4471 -23.2497 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7801 10.3980 10.9265 10.9265 15.3151 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6193 -41.4474 -41.4471 -41.4470 -23.2742 -23.2483 -23.2481 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7547 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2471 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6891 9.7908 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6192 -41.4466 -41.4466 -41.4466 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84915612 Ry hartree contribution = 121.65110543 Ry xc contribution = -92.25138522 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 11 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= 0.47 0.00000316 0.00000000 0.00000000 0.47 0.00 0.00 0.00000000 0.00000316 0.00000000 0.00 0.47 0.00 0.00000000 0.00000000 0.00000316 0.00 0.00 0.47 kinetic stress (kbar) 34221.40 0.00 0.00 0.00 34221.40 0.00 0.00 0.00 34221.40 local stress (kbar) 5325.88 -0.00 0.00 -0.00 5325.88 0.00 0.00 0.00 5325.88 nonloc. stress (kbar) -1584.37 0.00 0.00 0.00 -1584.37 0.00 0.00 0.00 -1584.37 hartree stress (kbar) 14398.49 0.00 0.00 0.00 14398.49 -0.00 0.00 -0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 -0.00 -0.00 -0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 0.00 -0.00 -10840.24 -0.00 0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 = -534.7630132387 Ry Begin final coordinates new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 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 2637 1057 325 102471 25821 4337 bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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= -0.094053 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.500E-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 132.4 secs per-process dynamical memory: 85.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.3 negative rho (up, down): 9.704E-02 0.000E+00 total cpu time spent up to now is 139.8 secs total energy = -533.81028281 Ry Harris-Foulkes estimate = -535.24580903 Ry estimated scf accuracy < 1.76286417 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.6 negative rho (up, down): 9.801E-02 0.000E+00 total cpu time spent up to now is 146.2 secs total energy = -533.68027418 Ry Harris-Foulkes estimate = -535.79630378 Ry estimated scf accuracy < 5.31822176 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.0 negative rho (up, down): 9.819E-02 0.000E+00 total cpu time spent up to now is 152.5 secs total energy = -534.76427165 Ry Harris-Foulkes estimate = -534.80251583 Ry estimated scf accuracy < 0.13529127 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.7 negative rho (up, down): 9.919E-02 0.000E+00 total cpu time spent up to now is 158.5 secs total energy = -534.75475823 Ry Harris-Foulkes estimate = -534.77243453 Ry estimated scf accuracy < 0.04029186 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.9 negative rho (up, down): 9.955E-02 0.000E+00 total cpu time spent up to now is 164.7 secs total energy = -534.76305392 Ry Harris-Foulkes estimate = -534.76340861 Ry estimated scf accuracy < 0.00102928 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.3 negative rho (up, down): 9.951E-02 0.000E+00 total cpu time spent up to now is 171.0 secs total energy = -534.76280470 Ry Harris-Foulkes estimate = -534.76332673 Ry estimated scf accuracy < 0.00106560 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.5 negative rho (up, down): 9.953E-02 0.000E+00 total cpu time spent up to now is 177.2 secs total energy = -534.76301118 Ry Harris-Foulkes estimate = -534.76301188 Ry estimated scf accuracy < 0.00000141 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.2 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 183.6 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 189.9 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301326 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 195.9 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 4.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-13, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 202.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1791 -23.1791 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3858 14.0197 14.0197 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6197 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2817 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2045 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5004 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2554 -23.2025 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6196 -41.4481 -41.4468 -41.4463 -23.2804 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3826 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6708 10.2402 10.3418 10.4613 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7798 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9087 -56.6197 -41.4465 -41.4463 -41.4463 -23.2040 -23.2034 -23.2034 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4466 -41.4463 -23.2541 -23.2015 -23.2012 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2515 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4477 -41.4473 -41.4466 -23.2765 -23.2505 -23.1980 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2753 -23.2753 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6647 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4475 -41.4471 -41.4471 -23.2497 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7801 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6193 -41.4474 -41.4471 -41.4470 -23.2742 -23.2483 -23.2481 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6891 9.7908 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4466 -41.4466 -41.4466 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84915681 Ry hartree contribution = 121.65110850 Ry xc contribution = -92.25138761 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 11 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= 0.47 0.00000321 0.00000000 0.00000000 0.47 0.00 0.00 0.00000000 0.00000321 0.00000000 0.00 0.47 0.00 0.00000000 0.00000000 0.00000321 0.00 0.00 0.47 kinetic stress (kbar) 34221.40 0.00 0.00 0.00 34221.40 0.00 0.00 0.00 34221.40 local stress (kbar) 5325.88 0.00 -0.00 0.00 5325.88 0.00 -0.00 0.00 5325.88 nonloc. stress (kbar) -1584.36 0.00 0.00 0.00 -1584.36 0.00 0.00 0.00 -1584.36 hartree stress (kbar) 14398.49 -0.00 0.00 -0.00 14398.49 0.00 0.00 0.00 14398.49 exc-cor stress (kbar) 2545.93 -0.00 -0.00 -0.00 2545.93 -0.00 -0.00 -0.00 2545.93 corecor stress (kbar) -10840.24 0.00 0.00 0.00 -10840.24 0.00 0.00 0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 : 19.49s CPU 19.71s WALL ( 2 calls) electrons : 136.29s CPU 138.52s WALL ( 2 calls) forces : 18.45s CPU 18.57s WALL ( 2 calls) stress : 49.08s CPU 49.56s WALL ( 2 calls) Called by init_run: wfcinit : 0.75s CPU 0.76s WALL ( 2 calls) potinit : 2.50s CPU 2.54s WALL ( 2 calls) Called by electrons: c_bands : 20.82s CPU 21.04s WALL ( 22 calls) sum_band : 50.06s CPU 50.98s WALL ( 22 calls) v_of_rho : 4.28s CPU 4.44s WALL ( 24 calls) v_h : 0.29s CPU 0.30s WALL ( 24 calls) v_xc : 4.56s CPU 4.72s WALL ( 28 calls) newd : 65.62s CPU 66.49s WALL ( 24 calls) mix_rho : 0.68s CPU 0.69s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.49s WALL ( 150 calls) cegterg : 18.39s CPU 18.56s WALL ( 66 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 66 calls) addusdens : 44.35s CPU 45.21s WALL ( 22 calls) Called by *egterg: h_psi : 15.20s CPU 15.30s WALL ( 255 calls) s_psi : 0.77s CPU 0.80s WALL ( 255 calls) g_psi : 0.15s CPU 0.12s WALL ( 183 calls) cdiaghg : 0.43s CPU 0.42s WALL ( 249 calls) cegterg:over : 0.82s CPU 0.81s WALL ( 183 calls) cegterg:upda : 0.57s CPU 0.61s WALL ( 183 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 69 calls) Called by h_psi: h_psi:vloc : 13.60s CPU 13.66s WALL ( 255 calls) h_psi:vnl : 1.54s CPU 1.56s WALL ( 255 calls) add_vuspsi : 0.80s CPU 0.81s WALL ( 255 calls) General routines calbec : 1.04s CPU 1.06s WALL ( 333 calls) fft : 2.92s CPU 2.95s WALL ( 426 calls) ffts : 0.07s CPU 0.06s WALL ( 46 calls) fftw : 13.94s CPU 13.96s WALL ( 12930 calls) interpolate : 0.44s CPU 0.43s WALL ( 46 calls) Parallel routines fft_scatter : 1.87s CPU 1.85s WALL ( 13402 calls) PWSCF : 3m43.71s CPU 3m48.44s WALL This run was terminated on: 19: 5:17 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915872 resources: utime ~1805s, stime ~17s, Rss ~248760, inblocks ~206723, outblocks ~157000 ; . 105 aiida/nodes/3b/e8/651f-396f-4d80-bdf2-7c819b695f72/path/data-file.xml e6291fcd2776d1af37e74bf21b1d52bc 684f8808ca818742a91e30bf516b1f018e0c799a ? ? ;
T T F F None free 7.454785502027285E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502027285E+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 Ag 1.078682000000000E+002 ag_pbesol_v1.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 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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 -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 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 3268 F 102471 25821 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 4.381389560767448E-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 3268 3239 3239 3242 3250 3239 3245 3268 3249 3264 3216 3224 3245 3268 3247 3256 3228 3253 3238 3248 3184
; . 106 aiida/nodes/43/ . . ? ? . . 107 aiida/nodes/43/94/ . . ? ? . . 108 aiida/nodes/43/94/2b38-cc63-4dc7-8dd7-559e58ae43e7/ . . ? ? . . 109 aiida/nodes/43/94/2b38-cc63-4dc7-8dd7-559e58ae43e7/path/ . . ? ? . . 110 aiida/nodes/4a/ . . ? ? . . 111 aiida/nodes/4a/31/ . . ? ? . . 112 aiida/nodes/4a/31/0659-c0ac-4460-94a6-680692e1f8a1/ . . ? ? . . 113 aiida/nodes/4a/31/0659-c0ac-4460-94a6-680692e1f8a1/path/ . . ? ? . . 114 aiida/nodes/4c/ . . ? ? . . 115 aiida/nodes/4c/10/ . . ? ? . . 116 aiida/nodes/4c/10/2038-f264-48e5-ac4d-6ac3a4ed5522/ . . ? ? . . 117 aiida/nodes/4c/10/2038-f264-48e5-ac4d-6ac3a4ed5522/path/ . . ? ? . . 118 aiida/nodes/4e/ . . ? ? . . 119 aiida/nodes/4e/4b/ . . ? ? . . 120 aiida/nodes/4e/4b/71f9-c5be-4670-9e7c-fd250bd2257a/ . . ? ? . . 121 aiida/nodes/4e/4b/71f9-c5be-4670-9e7c-fd250bd2257a/path/ . . ? ? . . 122 aiida/nodes/57/ . . ? ? . . 123 aiida/nodes/57/8f/ . . ? ? . . 124 aiida/nodes/57/8f/74bf-2e79-4543-8faf-6ef724bb9404/ . . ? ? . . 125 aiida/nodes/57/8f/74bf-2e79-4543-8faf-6ef724bb9404/path/ . . ? ? . . 126 aiida/nodes/5f/ . . ? ? . . 127 aiida/nodes/5f/97/ . . ? ? . . 128 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/ . . ? ? . . 129 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ . . ? ? . . 130 aiida/nodes/5f/97/2fce-dc9e-4fcf-8d23-31507297b884/path/ta_pbesol_v1.uspp.F.UPF 5dd23d6859724cbb2c0d9b6294d5f84c eac7b52a6f54bcbe975b64dd7ef0d1bdc8e1a485 ? ? ; 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 0.00000000000E+00 5.80422042191E-07 1.17076558915E-06 1.77120023515E-06 2.38189847345E-06 3.00303574583E-06 3.63479049302E-06 4.27734420593E-06 4.93088147780E-06 5.59559005725E-06 6.27166090219E-06 6.95928823469E-06 7.65866959678E-06 8.37000590718E-06 9.09350151906E-06 9.82936427871E-06 1.05778055852E-05 1.13390404514E-05 1.21132875652E-05 1.29007693528E-05 1.37017120426E-05 1.45163457299E-05 1.53449044431E-05 1.61876262112E-05 1.70447531318E-05 1.79165314409E-05 1.88032115835E-05 1.97050482857E-05 2.06223006277E-05 2.15552321184E-05 2.25041107709E-05 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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 -4.11306491056E-08 -4.30467824164E-08 -4.50404168733E-08 -4.71144201177E-08 -4.92717620061E-08 -5.15155181924E-08 -5.38488738327E-08 -5.62751274209E-08 -5.87976947560E-08 -6.14201130483E-08 -6.41460451672E-08 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-2.52935968053E-11 -2.59111876655E-11 -2.65463897668E-11 -2.71951459267E-11 -2.78578796758E-11 -2.85354605044E-11 -2.92291643145E-11 -2.99362110662E-11 -3.06599354053E-11 -3.14009594172E-11 -3.21534021669E-11 -3.29242175492E-11 -3.37135347238E-11 -3.45163025921E-11 -3.53356421472E-11 -3.61728086773E-11 -3.70239804504E-11 -3.78974151947E-11 -3.87806170573E-11 -3.96859545896E-11 -4.06052386674E-11 -4.15416113261E-11 -4.24962129847E-11 -4.34658683690E-11 -4.44505303851E-11 -4.54541920410E-11 -4.64732975820E-11 -4.75067444260E-11 -4.85511236948E-11 -4.96198166989E-11 -5.06910818756E-11 -5.17886152078E-11 -5.28852295608E-11 -5.40025623930E-11 -5.51298150984E-11 -5.62586685371E-11 -5.74080142342E-11 -5.85560525775E-11 -5.97150847080E-11 -6.08700221295E-11 -6.20338136835E-11 -6.31971969022E-11 -6.43546345795E-11 -6.55125260521E-11 -6.66559986412E-11 -6.77922143945E-11 -6.89096102547E-11 -7.00222264074E-11 -7.10968831991E-11 -7.21551520632E-11 -7.31770615328E-11 -7.41632196153E-11 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6.64044885950E-10 7.34390202513E-10 8.10701659173E-10 8.93442255675E-10 9.83113454044E-10 1.08030817757E-09 1.18553839470E-09 1.29954489388E-09 1.42298630876E-09 1.55654450761E-09 1.70113697896E-09 1.85758229674E-09 2.02678069130E-09 2.20980534307E-09 2.40769786345E-09 2.62173214594E-09 2.85297050013E-09 3.10305048302E-09 3.37320498021E-09 3.66516178232E-09 3.98062723420E-09 4.32138565626E-09 4.68945026303E-09 5.08702779888E-09 5.51632930156E-09 5.97996645674E-09 6.48050690583E-09 7.02097917960E-09 7.60443647503E-09 8.23419390593E-09 8.91406536651E-09 9.64779544533E-09 1.04396429496E-08 1.12942315570E-08 1.22164703537E-08 1.32115362565E-08 1.42852148619E-08 1.54437454719E-08 1.66934934756E-08 1.80419153953E-08 1.94966327947E-08 2.10656783275E-08 2.27584282775E-08 2.45842049560E-08 2.65535493385E-08 2.86777438764E-08 3.09687151425E-08 3.34395597082E-08 3.61044743106E-08 3.89782879685E-08 4.20775923222E-08 4.54199467539E-08 4.90241893363E-08 5.29108592306E-08 5.71019146595E-08 6.16213112241E-08 6.64944946358E-08 7.17489095364E-08 7.74147076929E-08 8.35236509129E-08 9.01104182587E-08 9.72122801370E-08 1.04869295922E-07 1.13125132053E-07 1.22025841149E-07 1.31622345655E-07 1.41968430488E-07 1.53122864142E-07 1.65148541379E-07 1.78113230949E-07 1.92090461306E-07 2.07158797646E-07 2.23403756149E-07 2.40916343563E-07 2.59796048799E-07 2.80149364504E-07 3.02090490841E-07 3.25743826202E-07 3.51242881740E-07 3.78730744064E-07 4.08363349341E-07 4.40306972963E-07 4.74742452529E-07 5.11863290791E-07 5.51879323067E-07 5.95015981012E-07 6.41515991522E-07 6.91642202858E-07 7.45676401520E-07 8.03923716653E-07 8.66712052498E-07 9.34395182903E-07 1.00735500337E-06 1.08600183170E-06 1.17077968378E-06 1.26216545385E-06 1.36067454480E-06 1.46686174076E-06 1.58132530130E-06 1.70470976015E-06 1.83771088493E-06 1.98107750463E-06 2.13561705454E-06 2.30220024918E-06 2.48176539584E-06 2.67532466957E-06 2.88396705226E-06 3.10886865781E-06 3.35129621061E-06 3.61261545357E-06 3.89429772907E-06 4.19792998532E-06 4.52522344717E-06 4.87801962298E-06 5.25830764359E-06 5.66822901553E-06 6.11009342366E-06 6.58638744914E-06 7.09979890333E-06 7.65321420350E-06 8.24975591534E-06 8.89278225615E-06 9.58591565863E-06 1.03330628883E-05 1.11384313379E-05 1.20065602312E-05 1.29423409479E-05 1.39510451530E-05 1.50383585577E-05 1.62104060976E-05 1.74737967366E-05 1.88356461287E-05 2.03036334886E-05 2.18860321286E-05 2.35917597018E-05 2.54304368248E-05 2.74124238383E-05 2.95488991795E-05 3.18519083786E-05 3.43344371945E-05 3.70104907192E-05 3.98951553433E-05 4.30047079062E-05 4.63566894149E-05 4.99700102087E-05 5.38650616090E-05 5.80638228171E-05 6.25899913478E-05 6.74691218007E-05 7.27287537983E-05 7.83985910320E-05 8.45106550533E-05 9.10994641745E-05 9.82022478063E-05 1.05859135621E-04 1.14113407803E-04 1.23011715783E-04 1.32604381075E-04 1.42945643911E-04 1.54094006911E-04 1.66112547744E-04 1.79069283030E-04 1.93037565779E-04 2.08096492719E-04 2.24331360633E-04 2.41834163698E-04 2.60704104831E-04 2.81048175068E-04 3.02981769801E-04 3.26629335745E-04 3.52125108044E-04 3.79613863625E-04 4.09251769403E-04 4.41207267460E-04 4.75662066564E-04 5.12812169299E-04 5.52869024150E-04 5.96060745055E-04 6.42633415866E-04 6.92852549275E-04 7.47004614550E-04 8.05398673346E-04 8.68368251137E-04 9.36273202599E-04 1.00950186355E-03 1.08847331748E-03 1.17363980838E-03 1.26548944953E-03 1.36454902810E-03 1.47138716662E-03 1.58661759865E-03 1.71090283487E-03 1.84495803623E-03 1.98955528678E-03 2.14552807202E-03 2.31377631498E-03 2.49527161113E-03 2.69106305405E-03 2.90228343074E-03 3.13015594091E-03 3.37600149422E-03 3.64124651766E-03 3.92743144355E-03 4.23621990158E-03 4.56940852305E-03 4.92893768243E-03 5.31690294203E-03 5.73556749349E-03 6.18737554009E-03 6.67496665512E-03 7.20119140156E-03 7.76912795157E-03 8.38210008421E-03 9.04369654524E-03 9.75779169288E-03 1.05285678402E-02 1.13605390136E-02 1.22585764892E-02 1.32279360566E-02 1.42742870585E-02 1.54037434297E-02 1.66228964978E-02 1.79388500154E-02 1.93592569513E-02 2.08923585568E-02 2.25470251653E-02 2.43327991268E-02 2.62599395378E-02 2.83394685149E-02 3.05832191740E-02 3.30038845802E-02 3.56150676654E-02 3.84313314510E-02 4.14682490593E-02 4.47424528080E-02 4.82716815704E-02 5.20748253225E-02 5.61719656722E-02 6.05844112050E-02 6.53347256013E-02 7.04467472056E-02 7.59455975213E-02 8.18576766281E-02 8.82106429473E-02 9.50333742236E-02 1.02355907550E-01 1.10209354380E-01 1.18625788501E-01 1.27638102862E-01 1.37279833336E-01 1.47584946725E-01 1.58587590801E-01 1.70321807135E-01 1.82821205691E-01 1.96118605487E-01 2.10245645880E-01 2.25232376617E-01 2.41106839900E-01 2.57894660925E-01 2.75618670083E-01 2.94298586787E-01 3.13950800428E-01 3.34588295800E-01 3.56220773404E-01 3.78855028577E-01 4.02495656558E-01 4.27146156470E-01 4.52810509361E-01 4.79495296853E-01 5.07212415133E-01 5.35982409029E-01 5.65838403071E-01 5.96830539845E-01 6.29030725930E-01 6.62537349247E-01 6.97479433367E-01 7.34019441434E-01 7.72353623762E-01 8.12708398060E-01 8.55330782329E-01 9.00470351826E-01 9.48349601541E-01 9.99119018632E-01 1.05279267943E+00 1.10915996605E+00 1.16766927339E+00 1.22728075216E+00 1.28628780788E+00 1.34211211992E+00 1.39108571859E+00 1.42824808074E+00 1.44720914515E+00 1.44016475627E+00 1.39820530672E+00 1.31213999971E+00 1.17418048943E+00 9.81008601786E-01 7.39001200605E-01 5.04313228741E-01 1.95398817190E-01 1.36095412328E-02 -1.30425105955E-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 9 Number of nonzero Dij 1 1 6.83609600052E-01 1 2 -5.90500578205E-01 2 2 -1.29302858612E+00 3 3 5.93859541012E+00 3 4 -1.66502993534E+01 4 4 3.56730123006E+01 5 5 8.03245669874E+01 5 6 1.27335268476E+01 6 6 1.52619921271E+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 1 1 0 i j (l(j)) -2.14097783582E-01 Q_int 0.00000000000E+00 -4.31073637324E-20 -1.76822152947E-19 -4.08027697071E-19 -7.44016891238E-19 -1.19251462926E-18 -1.76170142310E-18 -2.46023827049E-18 -3.29729283582E-18 -4.28256701236E-18 -5.42632593783E-18 -6.73942853876E-18 -8.23335968303E-18 -9.92026402419E-18 -1.18129816253E-17 -1.39250854550E-17 -1.62709208519E-17 -1.88656470613E-17 -2.17252809494E-17 -2.48667430098E-17 -2.83079057801E-17 -3.20676447935E-17 -3.61658921970E-17 -4.06236931747E-17 -4.54632653200E-17 -5.07080611110E-17 -5.63828336485E-17 -6.25137058262E-17 -6.91282431100E-17 -7.62555301132E-17 -8.39262511642E-17 -9.21727750731E-17 -1.01029244313E-16 -1.10531668845E-16 -1.20718024829E-16 -1.31628358469E-16 -1.43304895256E-16 -1.55792154897E-16 -1.69137072216E-16 -1.83389124331E-16 -1.98600464441E-16 -2.14826062564E-16 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7c4b970a75e76501270fae5430a38a5c8f1f9a28 ? ? ;=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=(component1): -0.051565 Check: negative starting charge=(component2): -0.042487 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 5.209E-02 4.292E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 94.3 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): 5.023E-02 4.692E-02 Magnetic moment per site: atom: 1 charge: 15.3568 magn: 5.0987 constr: 0.0000 atom: 2 charge: 8.1884 magn: 0.5040 constr: 0.0000 atom: 3 charge: 5.7896 magn: 1.0343 constr: 0.0000 atom: 4 charge: 5.7896 magn: 1.0343 constr: 0.0000 atom: 5 charge: 5.7896 magn: 1.0343 constr: 0.0000 total cpu time spent up to now is 24.4 secs total energy = -528.80267913 Ry Harris-Foulkes estimate = -533.59103869 Ry estimated scf accuracy < 7.70136828 Ry total magnetization = 5.69 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 4.988E-02 4.727E-02 Magnetic moment per site: atom: 1 charge: 16.6509 magn: 3.9509 constr: 0.0000 atom: 2 charge: 8.0170 magn: 0.3924 constr: 0.0000 atom: 3 charge: 5.3227 magn: 0.9239 constr: 0.0000 atom: 4 charge: 5.3227 magn: 0.9239 constr: 0.0000 atom: 5 charge: 5.3227 magn: 0.9239 constr: 0.0000 total cpu time spent up to now is 33.7 secs total energy = -531.41704500 Ry Harris-Foulkes estimate = -541.01745546 Ry estimated scf accuracy < 24.81780276 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 4.975E-02 4.780E-02 Magnetic moment per site: atom: 1 charge: 16.8575 magn: 2.8897 constr: 0.0000 atom: 2 charge: 7.9062 magn: 0.2671 constr: 0.0000 atom: 3 charge: 5.4543 magn: 0.6926 constr: 0.0000 atom: 4 charge: 5.4543 magn: 0.6926 constr: 0.0000 atom: 5 charge: 5.4543 magn: 0.6926 constr: 0.0000 total cpu time spent up to now is 42.6 secs total energy = -534.66084509 Ry Harris-Foulkes estimate = -534.93616595 Ry estimated scf accuracy < 1.61923332 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.6 negative rho (up, down): 4.988E-02 4.973E-02 Magnetic moment per site: atom: 1 charge: 17.3209 magn: 0.2027 constr: 0.0000 atom: 2 charge: 7.7859 magn: -0.0494 constr: 0.0000 atom: 3 charge: 5.5008 magn: 0.0948 constr: 0.0000 atom: 4 charge: 5.5008 magn: 0.0948 constr: 0.0000 atom: 5 charge: 5.5008 magn: 0.0948 constr: 0.0000 total cpu time spent up to now is 51.3 secs total energy = -534.62509567 Ry Harris-Foulkes estimate = -534.74447275 Ry estimated scf accuracy < 0.64350878 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.4 negative rho (up, down): 4.989E-02 4.992E-02 Magnetic moment per site: atom: 1 charge: 17.3605 magn: -0.1925 constr: 0.0000 atom: 2 charge: 7.8153 magn: -0.0500 constr: 0.0000 atom: 3 charge: 5.4807 magn: -0.0052 constr: 0.0000 atom: 4 charge: 5.4807 magn: -0.0052 constr: 0.0000 atom: 5 charge: 5.4807 magn: -0.0052 constr: 0.0000 total cpu time spent up to now is 60.2 secs total energy = -534.76241782 Ry Harris-Foulkes estimate = -534.76973191 Ry estimated scf accuracy < 0.03857834 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.21 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 2.5 negative rho (up, down): 4.980E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3257 magn: -0.0241 constr: 0.0000 atom: 2 charge: 7.8375 magn: -0.0117 constr: 0.0000 atom: 3 charge: 5.4677 magn: 0.0156 constr: 0.0000 atom: 4 charge: 5.4677 magn: 0.0156 constr: 0.0000 atom: 5 charge: 5.4677 magn: 0.0156 constr: 0.0000 total cpu time spent up to now is 69.2 secs total energy = -534.76050052 Ry Harris-Foulkes estimate = -534.76512247 Ry estimated scf accuracy < 0.01177996 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 2.5 negative rho (up, down): 4.978E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3290 magn: -0.0122 constr: 0.0000 atom: 2 charge: 7.8330 magn: -0.0076 constr: 0.0000 atom: 3 charge: 5.4696 magn: 0.0109 constr: 0.0000 atom: 4 charge: 5.4696 magn: 0.0109 constr: 0.0000 atom: 5 charge: 5.4696 magn: 0.0109 constr: 0.0000 total cpu time spent up to now is 77.9 secs total energy = -534.76293136 Ry Harris-Foulkes estimate = -534.76295271 Ry estimated scf accuracy < 0.00017427 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 3.3 negative rho (up, down): 4.977E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3311 magn: 0.0041 constr: 0.0000 atom: 2 charge: 7.8330 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.4697 magn: 0.0038 constr: 0.0000 atom: 4 charge: 5.4697 magn: 0.0038 constr: 0.0000 atom: 5 charge: 5.4697 magn: 0.0038 constr: 0.0000 total cpu time spent up to now is 86.8 secs total energy = -534.76300101 Ry Harris-Foulkes estimate = -534.76298083 Ry estimated scf accuracy < 0.00002124 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-08, avg # of iterations = 2.3 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3312 magn: -0.0019 constr: 0.0000 atom: 2 charge: 7.8334 magn: -0.0009 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0005 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0005 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0005 constr: 0.0000 total cpu time spent up to now is 95.6 secs total energy = -534.76301223 Ry Harris-Foulkes estimate = -534.76301188 Ry estimated scf accuracy < 0.00000411 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 = 8.22E-09, avg # of iterations = 2.6 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 104.4 secs total energy = -534.76301297 Ry Harris-Foulkes estimate = -534.76301336 Ry estimated scf accuracy < 0.00000096 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.7 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 113.2 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000003 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 = 5.52E-11, avg # of iterations = 3.0 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3305 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 122.1 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 6.6E-10 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 = 1.33E-12, avg # of iterations = 2.7 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 131.1 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.0E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-13, avg # of iterations = 2.5 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 139.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1683 14.7981 15.3034 15.3034 18.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8806 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1219 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4467 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6784 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2729 -23.2729 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3034 15.3034 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4465 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 18.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4467 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84916838 Ry hartree contribution = 121.65112001 Ry xc contribution = -92.25138755 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 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= 0.48 0.00000329 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000329 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 0.00000329 0.00 0.00 0.48 kinetic stress (kbar) 34221.39 0.00 0.00 0.00 34221.39 0.00 0.00 0.00 34221.39 local stress (kbar) 5325.87 -0.00 -0.00 -0.00 5325.87 0.00 -0.00 0.00 5325.87 nonloc. stress (kbar) -1584.34 0.00 0.00 0.00 -1584.34 0.00 0.00 0.00 -1584.34 hartree stress (kbar) 14398.49 0.00 0.00 0.00 14398.49 -0.00 0.00 -0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 0.00 -0.00 0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 -0.00 -0.00 -10840.24 -0.00 -0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 = -534.7630132388 Ry Begin final coordinates new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 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 2637 1057 325 102471 25821 4337 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.4548 a.u. unit-cell volume = 414.2910 (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)= 7.454786 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Ag 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 Ag 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 Ag 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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): -0.051565 Check: negative starting charge=(component2): -0.042487 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 5.209E-02 4.292E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 205.8 secs per-process dynamical memory: 90.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 negative rho (up, down): 5.014E-02 4.681E-02 Magnetic moment per site: atom: 1 charge: 15.3500 magn: 5.0975 constr: 0.0000 atom: 2 charge: 8.1912 magn: 0.5047 constr: 0.0000 atom: 3 charge: 5.7825 magn: 1.0341 constr: 0.0000 atom: 4 charge: 5.7825 magn: 1.0341 constr: 0.0000 atom: 5 charge: 5.7825 magn: 1.0341 constr: 0.0000 total cpu time spent up to now is 216.8 secs total energy = -528.79958644 Ry Harris-Foulkes estimate = -533.59675118 Ry estimated scf accuracy < 7.71223963 Ry total magnetization = 5.69 Bohr mag/cell absolute magnetization = 5.87 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 4.982E-02 4.718E-02 Magnetic moment per site: atom: 1 charge: 16.6469 magn: 3.9462 constr: 0.0000 atom: 2 charge: 8.0161 magn: 0.3927 constr: 0.0000 atom: 3 charge: 5.3206 magn: 0.9250 constr: 0.0000 atom: 4 charge: 5.3206 magn: 0.9250 constr: 0.0000 atom: 5 charge: 5.3206 magn: 0.9250 constr: 0.0000 total cpu time spent up to now is 226.1 secs total energy = -531.43936193 Ry Harris-Foulkes estimate = -541.01868219 Ry estimated scf accuracy < 24.71438737 Ry total magnetization = 2.72 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 4.971E-02 4.773E-02 Magnetic moment per site: atom: 1 charge: 16.8525 magn: 2.8943 constr: 0.0000 atom: 2 charge: 7.9055 magn: 0.2683 constr: 0.0000 atom: 3 charge: 5.4531 magn: 0.6947 constr: 0.0000 atom: 4 charge: 5.4531 magn: 0.6947 constr: 0.0000 atom: 5 charge: 5.4531 magn: 0.6947 constr: 0.0000 total cpu time spent up to now is 235.0 secs total energy = -534.66358861 Ry Harris-Foulkes estimate = -534.94337910 Ry estimated scf accuracy < 1.63515586 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.90 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.6 negative rho (up, down): 4.985E-02 4.971E-02 Magnetic moment per site: atom: 1 charge: 17.3175 magn: 0.2285 constr: 0.0000 atom: 2 charge: 7.7873 magn: -0.0473 constr: 0.0000 atom: 3 charge: 5.5005 magn: 0.0997 constr: 0.0000 atom: 4 charge: 5.5005 magn: 0.0997 constr: 0.0000 atom: 5 charge: 5.5005 magn: 0.0997 constr: 0.0000 total cpu time spent up to now is 243.7 secs total energy = -534.62288042 Ry Harris-Foulkes estimate = -534.74718191 Ry estimated scf accuracy < 0.65423091 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.4 negative rho (up, down): 4.989E-02 4.993E-02 Magnetic moment per site: atom: 1 charge: 17.3622 magn: -0.1943 constr: 0.0000 atom: 2 charge: 7.8135 magn: -0.0510 constr: 0.0000 atom: 3 charge: 5.4817 magn: -0.0058 constr: 0.0000 atom: 4 charge: 5.4817 magn: -0.0058 constr: 0.0000 atom: 5 charge: 5.4817 magn: -0.0058 constr: 0.0000 total cpu time spent up to now is 252.6 secs total energy = -534.76289433 Ry Harris-Foulkes estimate = -534.76890047 Ry estimated scf accuracy < 0.03690518 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-05, avg # of iterations = 2.8 negative rho (up, down): 4.981E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3251 magn: -0.0217 constr: 0.0000 atom: 2 charge: 7.8393 magn: -0.0126 constr: 0.0000 atom: 3 charge: 5.4670 magn: 0.0167 constr: 0.0000 atom: 4 charge: 5.4670 magn: 0.0167 constr: 0.0000 atom: 5 charge: 5.4670 magn: 0.0167 constr: 0.0000 total cpu time spent up to now is 261.5 secs total energy = -534.76021698 Ry Harris-Foulkes estimate = -534.76545338 Ry estimated scf accuracy < 0.01286265 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.6 negative rho (up, down): 4.979E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3282 magn: -0.0143 constr: 0.0000 atom: 2 charge: 7.8339 magn: -0.0091 constr: 0.0000 atom: 3 charge: 5.4692 magn: 0.0122 constr: 0.0000 atom: 4 charge: 5.4692 magn: 0.0122 constr: 0.0000 atom: 5 charge: 5.4692 magn: 0.0122 constr: 0.0000 total cpu time spent up to now is 270.2 secs total energy = -534.76290581 Ry Harris-Foulkes estimate = -534.76299165 Ry estimated scf accuracy < 0.00033802 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-07, avg # of iterations = 2.9 negative rho (up, down): 4.977E-02 4.976E-02 Magnetic moment per site: atom: 1 charge: 17.3313 magn: 0.0030 constr: 0.0000 atom: 2 charge: 7.8326 magn: -0.0012 constr: 0.0000 atom: 3 charge: 5.4698 magn: 0.0035 constr: 0.0000 atom: 4 charge: 5.4698 magn: 0.0035 constr: 0.0000 atom: 5 charge: 5.4698 magn: 0.0035 constr: 0.0000 total cpu time spent up to now is 279.0 secs total energy = -534.76299495 Ry Harris-Foulkes estimate = -534.76296917 Ry estimated scf accuracy < 0.00002353 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.5 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3311 magn: -0.0011 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0006 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0006 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0006 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0006 constr: 0.0000 total cpu time spent up to now is 287.9 secs total energy = -534.76301141 Ry Harris-Foulkes estimate = -534.76301350 Ry estimated scf accuracy < 0.00000830 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 = 1.66E-08, avg # of iterations = 2.5 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3305 magn: 0.0002 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 296.7 secs total energy = -534.76301311 Ry Harris-Foulkes estimate = -534.76301322 Ry estimated scf accuracy < 0.00000044 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 2.1 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3305 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 305.4 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000001 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 = 2.21E-11, avg # of iterations = 2.8 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 314.3 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.8E-10 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 = 3.64E-13, avg # of iterations = 2.9 negative rho (up, down): 4.977E-02 4.977E-02 Magnetic moment per site: atom: 1 charge: 17.3304 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.8335 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4695 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4695 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 323.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1683 14.7981 15.3034 15.3034 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3826 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8806 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1219 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6193 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2000 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1158 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6784 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7873 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4474 -41.4474 -23.2729 -23.2729 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3858 14.0197 14.0197 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1682 14.7981 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5004 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4464 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4465 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3692 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2012 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4467 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2505 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2753 -23.2753 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7770 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3151 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 8.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84916861 Ry hartree contribution = 121.65112038 Ry xc contribution = -92.25138769 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 13 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= 0.48 0.00000328 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000328 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 0.00000328 0.00 0.00 0.48 kinetic stress (kbar) 34221.39 0.00 0.00 0.00 34221.39 0.00 0.00 0.00 34221.39 local stress (kbar) 5325.87 -0.00 -0.00 -0.00 5325.87 0.00 -0.00 0.00 5325.87 nonloc. stress (kbar) -1584.34 0.00 0.00 0.00 -1584.34 0.00 0.00 0.00 -1584.34 hartree stress (kbar) 14398.49 0.00 -0.00 0.00 14398.49 0.00 -0.00 0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 -0.00 -0.00 -0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 0.00 -0.00 -10840.24 -0.00 0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 : 21.81s CPU 22.06s WALL ( 2 calls) electrons : 238.91s CPU 241.65s WALL ( 2 calls) forces : 26.73s CPU 26.91s WALL ( 2 calls) stress : 71.24s CPU 71.89s WALL ( 2 calls) Called by init_run: wfcinit : 1.30s CPU 1.32s WALL ( 2 calls) potinit : 2.96s CPU 3.02s WALL ( 2 calls) Called by electrons: c_bands : 44.77s CPU 45.09s WALL ( 27 calls) sum_band : 93.37s CPU 94.53s WALL ( 27 calls) v_of_rho : 12.14s CPU 12.25s WALL ( 29 calls) v_h : 0.44s CPU 0.44s WALL ( 29 calls) v_xc : 13.14s CPU 13.30s WALL ( 33 calls) newd : 92.51s CPU 93.56s WALL ( 29 calls) mix_rho : 1.88s CPU 1.87s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.98s CPU 1.04s WALL ( 300 calls) cegterg : 38.40s CPU 38.60s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 135 calls) addusdens : 82.08s CPU 83.15s WALL ( 27 calls) Called by *egterg: h_psi : 31.48s CPU 31.64s WALL ( 530 calls) s_psi : 1.66s CPU 1.63s WALL ( 530 calls) g_psi : 0.24s CPU 0.24s WALL ( 385 calls) cdiaghg : 0.90s CPU 0.90s WALL ( 520 calls) cegterg:over : 1.63s CPU 1.61s WALL ( 385 calls) cegterg:upda : 1.23s CPU 1.29s WALL ( 385 calls) cegterg:last : 0.61s CPU 0.61s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 28.13s CPU 28.24s WALL ( 530 calls) h_psi:vnl : 3.20s CPU 3.20s WALL ( 530 calls) add_vuspsi : 1.61s CPU 1.68s WALL ( 530 calls) General routines calbec : 2.20s CPU 2.13s WALL ( 685 calls) fft : 6.82s CPU 6.93s WALL ( 967 calls) ffts : 0.15s CPU 0.16s WALL ( 112 calls) fftw : 27.71s CPU 28.12s WALL ( 25830 calls) interpolate : 1.18s CPU 1.20s WALL ( 112 calls) Parallel routines fft_scatter : 4.06s CPU 4.18s WALL ( 26909 calls) PWSCF : 5m59.34s CPU 6m 6.06s WALL This run was terminated on: 19:14: 1 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915943 resources: utime ~2900s, stime ~19s, Rss ~254460, inblocks ~243512, outblocks ~233458 ; . 219 aiida/nodes/c7/35/9968-e41b-4938-bdb9-513df176aa1b/path/data-file.xml 83910767102dd6b17832b8f402869f50 313878f15b071a189acd9785f5052dc171ca8a9c ? ? ;
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; . 220 aiida/nodes/ca/ . . ? ? . . 221 aiida/nodes/ca/0a/ . . ? ? . . 222 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/ . . ? ? . . 223 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/path/ . . ? ? . . 224 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/ . . ? ? . . 225 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/.aiida/ . . ? ? . . 226 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/.aiida/calcinfo.json 0ba590f2764d666ddc32d8ffc9aeacbb 8cba6848d9557106ab6d46e7c882a4ede2042af9 ? ? '{"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/8b/b3/e7ed-2cc1-4852-9da0-d2c426d16334/path/ag_pbesol_v1.uspp.F.UPF", "./pseudo/ag_pbesol_v1.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": "ca0a5905-5fc5-4447-844d-fcbc01e23a74"}' . 227 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/.aiida/job_tmpl.json ab5e935ddcaa794093abed97b4997ff4 90b2cbb2f0e4f17dee2b92135809dd6f6da746fd ? ? '{"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-35164", "stdin_name": null}' . 228 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/_aiidasubmit.sh 02d476167f4dcd4bc5f679944fe6862d a200051f517eefca99c4d40f80b5fc4e030a66d7 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35164" #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' ; . 229 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/aiida.in 9b787ba951ee0eaca1fef8cbf3d7e528 cccf881b31cc824b372b7b247912d5e4802ca6b3 ? ? ;&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 Ag 107.8682 ag_pbesol_v1.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 Ag 0.0000000000 -0.0000000000 0.0000000000 Ta 1.9724512913 1.9724512913 1.9724512913 O 1.9724512913 1.9724512913 0.0000000000 O 1.9724512913 0.0000000000 1.9724512913 O 0.0000000000 1.9724512913 1.9724512913 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 ; . 230 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/out/ . . ? ? . . 231 aiida/nodes/ca/0a/5905-5fc5-4447-844d-fcbc01e23a74/raw_input/pseudo/ . . ? ? . . 232 aiida/nodes/d3/ . . ? ? . . 233 aiida/nodes/d3/97/ . . ? ? . . 234 aiida/nodes/d3/97/37e1-6c9d-4b12-bc5f-ea5e940cb06d/ . . ? ? . . 235 aiida/nodes/d3/97/37e1-6c9d-4b12-bc5f-ea5e940cb06d/path/ . . ? ? . . 236 aiida/nodes/d8/ . . ? ? . . 237 aiida/nodes/d8/94/ . . ? ? . . 238 aiida/nodes/d8/94/f013-babe-4a31-b511-dcd99457f0bf/ . . ? ? . . 239 aiida/nodes/d8/94/f013-babe-4a31-b511-dcd99457f0bf/path/ . . ? ? . . 240 aiida/nodes/e3/ . . ? ? . . 241 aiida/nodes/e3/18/ . . ? ? . . 242 aiida/nodes/e3/18/62e2-3fc9-432f-93b3-ce9743af2472/ . . ? ? . . 243 aiida/nodes/e3/18/62e2-3fc9-432f-93b3-ce9743af2472/path/ . . ? ? . . 244 aiida/nodes/e5/ . . ? ? . . 245 aiida/nodes/e5/30/ . . ? ? . . 246 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/ . . ? ? . . 247 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/path/ . . ? ? . . 248 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/ . . ? ? . . 249 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/.aiida/ . . ? ? . . 250 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/.aiida/calcinfo.json 2fb93e8b1556ea28cd92fb31913bd880 b26f24f0c02ee4fc622d9668d76013d146a73331 ? ? '{"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/8b/b3/e7ed-2cc1-4852-9da0-d2c426d16334/path/ag_pbesol_v1.uspp.F.UPF", "./pseudo/ag_pbesol_v1.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": "e530e127-3100-43a6-8ade-6149797c449c"}' . 251 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/.aiida/job_tmpl.json 1002865d0f613e6b885ec8de29578e34 19eb887c6a1ccb91fd793d853647389f45b1dd93 ? ? '{"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-35451", "stdin_name": null}' . 252 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/_aiidasubmit.sh f25d285a50636acd9a9dec6d377ff149 32c9add076be0b101e3d41b472c092d12436133b ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35451" #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' ; . 253 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/aiida.in a6d3da2b6e49a81e7a6aaec8bf83257c 097a6883e5237bfc1f0ff798e678ade7b4f78f90 ? ? ;&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 Ag 107.8682 ag_pbesol_v1.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 Ag 0.0000000000 0.0000000000 0.0000000000 Ta 1.9724512913 1.9724512913 1.9724512913 O 1.9724512913 1.9724512913 0.0000000000 O 1.9724512913 0.0000000000 1.9724512913 O 0.0000000000 1.9724512913 1.9724512913 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 0.0000000000 0.0000000000 0.0000000000 3.9449025826 ; . 254 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/out/ . . ? ? . . 255 aiida/nodes/e5/30/e127-3100-43a6-8ade-6149797c449c/raw_input/pseudo/ . . ? ? . . 256 aiida/nodes/f3/ . . ? ? . . 257 aiida/nodes/f3/b8/ . . ? ? . . 258 aiida/nodes/f3/b8/2e9e-6aba-42c1-8eff-4d13ded79d2a/ . . ? ? . . 259 aiida/nodes/f3/b8/2e9e-6aba-42c1-8eff-4d13ded79d2a/path/ . . ? ? . . 260 aiida/nodes/f4/ . . ? ? . . 261 aiida/nodes/f4/08/ . . ? ? . . 262 aiida/nodes/f4/08/5da3-038c-40a5-b1ec-fd97521cf4e8/ . . ? ? . . 263 aiida/nodes/f4/08/5da3-038c-40a5-b1ec-fd97521cf4e8/path/ . . ? ? . . 264 aiida/nodes/f7/ . . ? ? . . 265 aiida/nodes/f7/9c/ . . ? ? . . 266 aiida/nodes/f7/9c/7bf5-722d-4d35-a392-5402b53d1a55/ . . ? ? . . 267 aiida/nodes/f7/9c/7bf5-722d-4d35-a392-5402b53d1a55/path/ . . ? ? . . 268 aiida/nodes/fb/ . . ? ? . . 269 aiida/nodes/fb/4b/ . . ? ? . . 270 aiida/nodes/fb/4b/292c-88f4-4812-a78d-3ea07a5b38f0/ . . ? ? . . 271 aiida/nodes/fb/4b/292c-88f4-4812-a78d-3ea07a5b38f0/path/ . . ? ? . . 272 aiida/nodes/fb/4b/292c-88f4-4812-a78d-3ea07a5b38f0/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 273 aiida/nodes/fb/4b/292c-88f4-4812-a78d-3ea07a5b38f0/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 274 aiida/nodes/fb/4b/292c-88f4-4812-a78d-3ea07a5b38f0/path/aiida.out 7c1cd68a9bb2fcce58966105524a5a3c 676c9095a76f20f8cdbc752a034af2ab9973ed24 ? ? ; 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 2733 1093 325 107111 27081 4385 bravais-lattice index = 0 lattice parameter (alat) = 7.5548 a.u. unit-cell volume = 431.1866 (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)= 7.554779 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 Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag 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 Ag 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: 107111 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27081 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 3407, 30) NL pseudopotentials 4.26 Mb ( 3407, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.82 Mb ( 107111) G-vector shells 0.82 Mb ( 107111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 3407, 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= -0.093694 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.464E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 77.2 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): 9.710E-02 0.000E+00 total cpu time spent up to now is 21.9 secs total energy = -533.77708718 Ry Harris-Foulkes estimate = -535.23667809 Ry estimated scf accuracy < 1.79554154 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.9 negative rho (up, down): 9.796E-02 0.000E+00 total cpu time spent up to now is 28.7 secs total energy = -533.46269746 Ry Harris-Foulkes estimate = -535.90332070 Ry estimated scf accuracy < 6.44476494 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 3.0 negative rho (up, down): 9.811E-02 0.000E+00 total cpu time spent up to now is 35.4 secs total energy = -534.76412961 Ry Harris-Foulkes estimate = -534.81025231 Ry estimated scf accuracy < 0.17037529 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.6 negative rho (up, down): 9.909E-02 0.000E+00 total cpu time spent up to now is 41.8 secs total energy = -534.74883902 Ry Harris-Foulkes estimate = -534.77350695 Ry estimated scf accuracy < 0.05562085 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.6 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 48.3 secs total energy = -534.76016427 Ry Harris-Foulkes estimate = -534.76055396 Ry estimated scf accuracy < 0.00130277 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.5 negative rho (up, down): 9.937E-02 0.000E+00 total cpu time spent up to now is 55.0 secs total energy = -534.75963169 Ry Harris-Foulkes estimate = -534.76058237 Ry estimated scf accuracy < 0.00184037 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.9 negative rho (up, down): 9.939E-02 0.000E+00 total cpu time spent up to now is 61.7 secs total energy = -534.76005518 Ry Harris-Foulkes estimate = -534.76006961 Ry estimated scf accuracy < 0.00003046 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-08, avg # of iterations = 2.2 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 68.3 secs total energy = -534.76006106 Ry Harris-Foulkes estimate = -534.76006128 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 74.9 secs total energy = -534.76006122 Ry Harris-Foulkes estimate = -534.76006125 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 2.6 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 81.5 secs total energy = -534.76006123 Ry Harris-Foulkes estimate = -534.76006123 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-12, avg # of iterations = 2.0 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -78.5705 -57.5004 -42.1064 -42.1064 -42.1064 -23.9940 -23.9940 -23.9940 -7.4637 -6.6307 -6.6307 7.2779 7.2779 7.2779 8.7179 8.7179 8.8050 8.8050 8.8050 9.0146 9.0146 9.0146 9.2832 9.2832 9.2832 11.9674 12.5399 12.5399 12.5399 16.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3395 PWs) bands (ev): -78.5705 -57.5003 -42.1064 -42.1063 -42.1063 -24.0150 -23.9931 -23.9931 -7.3508 -6.6240 -6.4811 6.7134 7.2114 7.2114 8.1852 8.2180 8.2180 8.3405 8.7941 8.8325 9.0813 9.0813 9.5328 9.5413 9.5413 12.5016 12.6309 13.2243 13.2243 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3382 PWs) bands (ev): -78.5704 -57.5003 -42.1069 -42.1060 -42.1060 -24.0566 -23.9914 -23.9914 -7.1969 -6.6104 -6.0550 5.3354 7.1171 7.1171 7.3685 7.5759 7.5759 7.7011 8.8895 8.9008 8.9008 8.9465 9.9867 10.0220 10.0220 12.4231 13.9953 14.4396 14.4396 16.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -78.5704 -57.5002 -42.1070 -42.1062 -42.1062 -24.0772 -23.9905 -23.9905 -7.1459 -6.6036 -5.7799 4.5956 7.0769 7.1532 7.1532 7.2409 7.2409 7.5220 8.8484 8.8484 8.9185 9.0248 10.1497 10.2165 10.2165 12.3828 15.0272 15.0272 15.2172 16.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3389 PWs) bands (ev): -78.5704 -57.5003 -42.1065 -42.1062 -42.1061 -24.0143 -24.0139 -23.9923 -7.2265 -6.5328 -6.4278 6.5023 6.8247 7.1383 7.4147 7.8728 8.1150 8.4557 8.7215 8.8606 8.9362 9.0705 9.4565 9.5421 9.7796 12.9564 13.1680 13.2394 13.9073 17.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3375 PWs) bands (ev): -78.5704 -57.5002 -42.1067 -42.1060 -42.1060 -24.0556 -24.0123 -23.9905 -7.0670 -6.4843 -6.0425 5.3300 6.2788 6.8705 7.0236 7.3684 7.6405 8.2505 8.5496 8.7431 8.9974 9.1621 9.7559 9.8548 10.0133 13.1601 14.0810 14.4426 14.9760 17.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3386 PWs) bands (ev): -78.5704 -57.5002 -42.1070 -42.1062 -42.1061 -24.0762 -24.0114 -23.9897 -7.0187 -6.4741 -5.7676 4.5952 6.0262 6.7934 7.0538 7.0692 7.4894 8.1815 8.4220 8.6834 9.0865 9.1786 9.9126 10.0271 10.1006 13.1399 14.9991 15.0410 15.5429 16.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3387 PWs) bands (ev): -78.5704 -57.5001 -42.1068 -42.1067 -42.1062 -24.0538 -24.0535 -23.9888 -6.9292 -6.0900 -5.9804 5.2415 5.4059 5.5736 6.8545 7.0211 7.6904 8.1334 8.5253 8.7958 9.0160 9.5600 9.6592 9.7677 10.0544 14.3921 14.4947 14.7157 15.7429 17.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3394 PWs) bands (ev): -78.5704 -57.5001 -42.1071 -42.1068 -42.1062 -24.0741 -24.0527 -23.9879 -6.8957 -6.0264 -5.7428 4.5897 5.1972 5.3714 6.8115 6.8275 7.8455 7.9840 8.4558 8.8152 9.2211 9.3511 9.6231 9.8702 10.2212 14.4439 15.0712 15.2662 16.1043 17.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3388 PWs) bands (ev): -78.5704 -57.5000 -42.1069 -42.1069 -42.1062 -24.0731 -24.0731 -23.9870 -6.8685 -5.7302 -5.7302 4.5071 4.6800 4.9023 6.7067 6.7067 8.0925 8.0925 8.3821 8.8479 9.0350 9.1203 9.8277 9.8277 10.3946 15.0879 15.0879 15.5092 16.5000 17.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3380 PWs) bands (ev): -78.5704 -57.5003 -42.1064 -42.1061 -42.1061 -24.0135 -24.0131 -24.0131 -7.0755 -6.4216 -6.4216 6.3025 6.7807 6.7807 7.3223 7.3223 7.7066 8.5065 8.5065 8.8751 8.8751 9.0847 9.2569 9.9207 9.9207 12.9152 13.7596 13.7596 14.1942 18.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3380 PWs) bands (ev): -78.5704 -57.5002 -42.1067 -42.1062 -42.1062 -24.0547 -24.0115 -24.0113 -6.8846 -6.4093 -6.0320 5.3279 6.1307 6.5186 6.7259 6.9462 7.5909 8.3066 8.3473 8.6252 8.9610 9.2985 9.7136 9.8229 10.1917 13.5023 14.2123 14.8153 15.1068 18.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3378 PWs) bands (ev): -78.5704 -57.5001 -42.1069 -42.1062 -42.1062 -24.0752 -24.0106 -24.0104 -6.8322 -6.4030 -5.7573 4.5978 5.9049 6.3238 6.5877 6.9006 7.6741 8.2010 8.2417 8.4627 9.0216 9.5920 9.6013 10.0393 10.1751 13.5990 14.8808 15.3710 15.5386 17.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3375 PWs) bands (ev): -78.5704 -57.5001 -42.1067 -42.1065 -42.1062 -24.0529 -24.0525 -24.0096 -6.6819 -6.0758 -5.9755 5.2587 5.4104 5.6349 6.3272 6.5047 7.2720 8.2048 8.4201 8.8585 9.0224 9.2786 9.7575 10.0628 10.1544 14.3298 14.7944 15.0318 15.6526 18.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3382 PWs) bands (ev): -78.5704 -57.5000 -42.1069 -42.1067 -42.1063 -24.0731 -24.0517 -24.0087 -6.6429 -6.0196 -5.7365 4.5994 5.2793 5.3857 6.2209 6.3970 7.3000 8.2707 8.3077 8.8613 9.1211 9.2552 9.8652 10.0349 10.1844 14.6865 14.9578 15.3540 16.0333 18.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3392 PWs) bands (ev): -78.5704 -57.5000 -42.1070 -42.1070 -42.1064 -24.0721 -24.0721 -24.0078 -6.6117 -5.7260 -5.7260 4.5267 4.6837 5.0096 6.2262 6.2262 7.2814 8.4186 8.4186 8.9042 9.0012 9.1257 9.9511 9.9511 10.3244 14.9760 15.2987 15.2987 16.4767 18.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3380 PWs) bands (ev): -78.5704 -57.5000 -42.1067 -42.1067 -42.1065 -24.0511 -24.0507 -24.0507 -6.2110 -5.9656 -5.9656 5.2625 5.4235 5.4235 5.7144 5.8705 5.8705 8.5269 8.5269 9.0483 9.0483 9.1152 9.7815 10.2422 10.2422 14.5170 15.3361 15.5766 15.5766 18.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3366 PWs) bands (ev): -78.5704 -57.4999 -42.1070 -42.1064 -42.1063 -24.0712 -24.0500 -24.0498 -6.1238 -5.9607 -5.7238 4.6164 5.3910 5.4039 5.4412 5.6165 5.8907 8.5561 8.6546 9.0439 9.0630 9.0900 9.9937 10.1109 10.2163 14.4024 15.4529 15.8840 16.0678 19.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3376 PWs) bands (ev): -78.5704 -57.4999 -42.1069 -42.1069 -42.1064 -24.0703 -24.0703 -24.0490 -6.0390 -5.7174 -5.7174 4.5630 4.6909 5.2424 5.4641 5.6085 5.6085 8.7648 8.7648 8.9321 9.0377 9.1275 10.0724 10.0724 10.1641 14.0832 15.9697 15.9697 16.4503 19.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -78.5703 -57.4999 -42.1062 -42.1062 -42.1062 -24.0694 -24.0694 -24.0694 -5.7130 -5.7130 -5.7130 4.5265 4.6946 4.6946 5.3698 5.3698 5.3698 8.8977 8.8977 8.8977 9.1214 9.1214 10.0677 10.0677 10.0677 13.6917 16.4392 16.4392 16.4392 20.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2174 ev ! total energy = -534.76006123 Ry Harris-Foulkes estimate = -534.76006123 Ry estimated scf accuracy < 8.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -199.47568261 Ry hartree contribution = 124.19664459 Ry xc contribution = -92.09530865 Ry ewald contribution = -367.38571452 Ry smearing contrib. (-TS) = -0.00000006 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.941E-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): 9.941E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -83.16 -0.00056532 0.00000000 0.00000000 -83.16 0.00 0.00 0.00000000 -0.00056532 0.00000000 0.00 -83.16 0.00 0.00000000 0.00000000 -0.00056532 0.00 0.00 -83.16 kinetic stress (kbar) 32784.19 0.00 0.00 0.00 32784.19 0.00 0.00 0.00 32784.19 local stress (kbar) 4241.12 0.00 -0.00 0.00 4241.12 0.00 -0.00 0.00 4241.12 nonloc. stress (kbar) -1501.22 0.00 0.00 0.00 -1501.22 0.00 0.00 0.00 -1501.22 hartree stress (kbar) 14123.78 -0.00 0.00 -0.00 14123.78 0.00 0.00 0.00 14123.78 exc-cor stress (kbar) 2460.02 -0.00 -0.00 -0.00 2460.02 -0.00 -0.00 -0.00 2460.02 corecor stress (kbar) -10411.54 -0.00 -0.00 -0.00 -10411.54 -0.00 -0.00 -0.00 -10411.54 ewald stress (kbar) -41779.51 0.00 0.00 0.00 -41779.51 0.00 0.00 0.00 -41779.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -534.7600612329 Ry new trust radius = 0.0586941944 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 413.16198 a.u.^3 ( 61.22429 Ang^3 ) CELL_PARAMETERS (angstrom) 3.941315925 0.000000000 0.000000000 0.000000000 3.941315925 0.000000000 0.000000000 0.000000000 3.941315925 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 -0.000000000 0.000000000 Ta 1.970657962 1.970657962 1.970657962 O 1.970657962 1.970657962 0.000000000 O 1.970657962 0.000000000 1.970657962 O 0.000000000 1.970657962 1.970657962 Writing output data file aiida.save Check: negative starting charge= -0.093694 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094068 negative rho (up, down): 9.570E-02 0.000E+00 extrapolated charge 47.84055, renormalised to 50.00000 total cpu time spent up to now is 148.1 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.4 negative rho (up, down): 1.007E-01 0.000E+00 total cpu time spent up to now is 155.7 secs total energy = -534.11565845 Ry Harris-Foulkes estimate = -541.69675204 Ry estimated scf accuracy < 0.48855500 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-04, avg # of iterations = 3.1 negative rho (up, down): 1.003E-01 0.000E+00 total cpu time spent up to now is 162.6 secs total energy = -534.18291243 Ry Harris-Foulkes estimate = -535.40289663 Ry estimated scf accuracy < 4.32217917 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-04, avg # of iterations = 3.1 negative rho (up, down): 9.998E-02 0.000E+00 total cpu time spent up to now is 169.3 secs total energy = -534.78063393 Ry Harris-Foulkes estimate = -534.85678351 Ry estimated scf accuracy < 0.22767444 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 2.1 negative rho (up, down): 9.990E-02 0.000E+00 total cpu time spent up to now is 175.8 secs total energy = -534.78073874 Ry Harris-Foulkes estimate = -534.79318027 Ry estimated scf accuracy < 0.07913631 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.2 negative rho (up, down): 9.989E-02 0.000E+00 total cpu time spent up to now is 182.3 secs total energy = -534.78084019 Ry Harris-Foulkes estimate = -534.78216959 Ry estimated scf accuracy < 0.05087120 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.0 negative rho (up, down): 9.992E-02 0.000E+00 total cpu time spent up to now is 188.7 secs total energy = -534.78157432 Ry Harris-Foulkes estimate = -534.78096918 Ry estimated scf accuracy < 0.04690869 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 1.0 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 195.1 secs total energy = -534.75956709 Ry Harris-Foulkes estimate = -534.78159480 Ry estimated scf accuracy < 0.04809761 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 2.4 negative rho (up, down): 9.951E-02 0.000E+00 total cpu time spent up to now is 201.8 secs total energy = -534.76601246 Ry Harris-Foulkes estimate = -534.76615866 Ry estimated scf accuracy < 0.00339569 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 2.5 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 208.3 secs total energy = -534.76522412 Ry Harris-Foulkes estimate = -534.76608347 Ry estimated scf accuracy < 0.00326670 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-06, avg # of iterations = 2.0 negative rho (up, down): 9.945E-02 0.000E+00 total cpu time spent up to now is 214.8 secs total energy = -534.76515984 Ry Harris-Foulkes estimate = -534.76539701 Ry estimated scf accuracy < 0.00110769 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 1.8 negative rho (up, down): 9.953E-02 0.000E+00 total cpu time spent up to now is 221.3 secs total energy = -534.76497243 Ry Harris-Foulkes estimate = -534.76520682 Ry estimated scf accuracy < 0.00046388 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 2.3 negative rho (up, down): 9.956E-02 0.000E+00 total cpu time spent up to now is 228.0 secs total energy = -534.76504221 Ry Harris-Foulkes estimate = -534.76510248 Ry estimated scf accuracy < 0.00021685 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 1.0 negative rho (up, down): 9.952E-02 0.000E+00 total cpu time spent up to now is 234.4 secs total energy = -534.76502663 Ry Harris-Foulkes estimate = -534.76505296 Ry estimated scf accuracy < 0.00006533 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 negative rho (up, down): 9.947E-02 0.000E+00 total cpu time spent up to now is 240.9 secs total energy = -534.76502636 Ry Harris-Foulkes estimate = -534.76503180 Ry estimated scf accuracy < 0.00001029 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 247.5 secs total energy = -534.76502723 Ry Harris-Foulkes estimate = -534.76502850 Ry estimated scf accuracy < 0.00000249 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 254.2 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502779 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 260.7 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502777 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 1.7 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 267.2 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502776 Ry estimated scf accuracy < 6.9E-09 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.6 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 273.8 secs total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502776 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 2.9 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 280.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -77.8598 -56.5588 -41.4004 -41.4004 -41.4004 -23.1238 -23.1238 -23.1238 -6.9659 -6.0969 -6.0969 7.9183 7.9183 7.9183 9.3881 9.3881 9.4796 9.4796 9.4796 9.6251 9.6251 9.6251 9.9895 9.9895 9.9895 12.7554 13.3553 13.3553 13.3553 17.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1691 ( 3395 PWs) bands (ev): -77.8598 -56.5587 -41.4005 -41.4003 -41.4003 -23.1499 -23.1228 -23.1228 -6.8434 -6.0891 -5.9242 7.3524 7.8341 7.8341 8.7812 8.8074 8.8074 8.9771 9.4718 9.5105 9.8035 9.8035 10.2189 10.2314 10.2314 13.3109 13.4388 14.0749 14.0749 17.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3381 ( 3382 PWs) bands (ev): -77.8598 -56.5586 -41.4011 -41.3999 -41.3999 -23.2014 -23.1206 -23.1206 -6.6812 -6.0734 -5.4287 5.9176 7.7074 7.7074 7.9221 8.1304 8.1304 8.2578 9.5750 9.6398 9.6398 9.6407 10.7144 10.7540 10.7540 13.2198 14.8544 15.3633 15.3633 18.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5072 ( 3394 PWs) bands (ev): -77.8598 -56.5585 -41.4014 -41.4002 -41.4002 -23.2267 -23.1195 -23.1195 -6.6283 -6.0655 -5.1072 5.1229 7.6124 7.7487 7.7487 7.7663 7.7663 8.0650 9.5924 9.5924 9.6079 9.7277 10.8921 10.9653 10.9653 13.1731 15.9905 15.9905 16.1356 17.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1691 0.1691 ( 3389 PWs) bands (ev): -77.8598 -56.5586 -41.4007 -41.4003 -41.4001 -23.1490 -23.1485 -23.1217 -6.7077 -5.9830 -5.8635 7.0874 7.4765 7.7419 7.9929 8.4424 8.7603 9.0789 9.3533 9.5441 9.6680 9.7518 10.1289 10.2511 10.5033 13.7751 14.0127 14.0887 14.7928 18.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1691 0.3381 ( 3375 PWs) bands (ev): -77.8597 -56.5585 -41.4009 -41.4001 -41.4000 -23.2001 -23.1465 -23.1195 -6.5404 -5.9267 -5.4144 5.9087 6.7778 7.4982 7.5920 7.9118 8.2074 8.8840 9.1674 9.4845 9.6930 9.8629 10.4696 10.5901 10.7476 13.9995 14.9503 15.3664 15.9209 18.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1691-0.5072 ( 3386 PWs) bands (ev): -77.8598 -56.5585 -41.4014 -41.4002 -41.4001 -23.2254 -23.1453 -23.1184 -6.4909 -5.9150 -5.0930 5.1227 6.4950 7.4266 7.5886 7.6224 8.0340 8.8277 9.0283 9.4318 9.7914 9.8824 10.6493 10.7760 10.8327 13.9757 15.9285 16.0063 16.5076 17.7952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381 0.3381 ( 3387 PWs) bands (ev): -77.8597 -56.5584 -41.4010 -41.4009 -41.4002 -23.1978 -23.1973 -23.1172 -6.3996 -5.4646 -5.3441 5.7796 5.9665 6.0869 7.3885 7.5408 8.2541 8.7085 9.2827 9.4515 9.7157 10.2874 10.3890 10.5091 10.7626 15.3097 15.4237 15.6111 16.7335 18.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3381-0.5072 ( 3394 PWs) bands (ev): -77.8598 -56.5583 -41.4015 -41.4010 -41.4002 -23.2228 -23.1963 -23.1161 -6.3666 -5.3937 -5.0642 5.1207 5.6218 5.9540 7.3197 7.3494 8.4055 8.5611 9.2208 9.4776 9.9264 10.0664 10.3572 10.6203 10.9400 15.3669 16.0413 16.1820 17.1249 18.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5072-0.5072 ( 3388 PWs) bands (ev): -77.8597 -56.5583 -41.4012 -41.4012 -41.4002 -23.2214 -23.2214 -23.1150 -6.3400 -5.0495 -5.0495 5.0654 5.1771 5.3112 7.2098 7.2098 8.6590 8.6590 9.1549 9.5197 9.7468 9.8248 10.5776 10.5776 11.1197 16.0609 16.0609 16.4235 17.5703 19.0679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.1691 0.1691 ( 3380 PWs) bands (ev): -77.8598 -56.5586 -41.4005 -41.4002 -41.4002 -23.1481 -23.1474 -23.1474 -6.5396 -5.8565 -5.8565 6.8545 7.4004 7.4004 7.8829 7.8829 8.4007 9.1421 9.1421 9.5571 9.5571 9.7873 9.8823 10.6494 10.6494 13.7308 14.6398 14.6398 15.0829 19.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.1691 0.3381 ( 3380 PWs) bands (ev): -77.8597 -56.5585 -41.4009 -41.4003 -41.4003 -23.1988 -23.1455 -23.1452 -6.3359 -5.8424 -5.4025 5.9026 6.6309 7.0188 7.2843 7.5818 8.2558 8.9446 8.9630 9.2585 9.6556 10.0100 10.4056 10.5560 10.9363 14.3548 15.1013 15.7632 16.0438 19.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.1691-0.5072 ( 3378 PWs) bands (ev): -77.8597 -56.5584 -41.4012 -41.4003 -41.4002 -23.2241 -23.1443 -23.1440 -6.2820 -5.8353 -5.0812 5.1257 6.3696 6.7988 7.1523 7.5446 8.3525 8.7999 8.8823 9.0781 9.7229 10.3083 10.3372 10.7619 10.9175 14.4601 15.8032 16.3583 16.4917 18.3463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.3381 0.3381 ( 3375 PWs) bands (ev): -77.8597 -56.5583 -41.4009 -41.4007 -41.4003 -23.1966 -23.1961 -23.1430 -6.1214 -5.4497 -5.3387 5.8033 5.9704 6.1449 6.8268 6.9932 7.9571 8.8244 9.0348 9.5268 9.7215 9.9973 10.4505 10.7989 10.8884 15.2211 15.7397 15.9562 16.6326 19.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691 0.3381-0.5072 ( 3382 PWs) bands (ev): -77.8597 -56.5583 -41.4012 -41.4009 -41.4004 -23.2215 -23.1951 -23.1419 -6.0827 -5.3867 -5.0572 5.1308 5.7078 5.9685 6.6943 6.8950 7.9980 8.8887 8.9149 9.5293 9.8268 9.9728 10.5860 10.7700 10.9029 15.6195 15.8496 16.3197 17.0557 19.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1691-0.5072-0.5072 ( 3392 PWs) bands (ev): -77.8597 -56.5582 -41.4013 -41.4013 -41.4005 -23.2203 -23.2203 -23.1408 -6.0523 -5.0450 -5.0450 5.0871 5.1810 5.4237 6.7006 6.7006 7.9962 9.0292 9.0292 9.5826 9.7095 9.8321 10.6853 10.6853 11.0412 15.8332 16.2794 16.2794 17.5472 19.8234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3381 0.3381 0.3381 ( 3380 PWs) bands (ev): -77.8597 -56.5582 -41.4010 -41.4010 -41.4007 -23.1943 -23.1938 -23.1938 -5.5861 -5.3279 -5.3279 5.8072 5.9808 5.9808 6.2720 6.3290 6.3290 9.1682 9.1682 9.7496 9.7496 9.8260 10.4409 10.9742 10.9742 15.3711 16.2753 16.5743 16.5743 19.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3381 0.3381-0.5072 ( 3366 PWs) bands (ev): -77.8597 -56.5582 -41.4013 -41.4005 -41.4005 -23.2191 -23.1929 -23.1927 -5.4938 -5.3224 -5.0430 5.1506 5.8252 5.9992 6.0033 6.0585 6.3761 9.2059 9.3080 9.7361 9.7676 9.8003 10.6788 10.8235 10.9398 15.2181 16.4358 16.8948 17.1049 20.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3381-0.5072-0.5072 ( 3376 PWs) bands (ev): -77.8597 -56.5581 -41.4012 -41.4012 -41.4006 -23.2179 -23.2179 -23.1916 -5.4047 -5.0359 -5.0359 5.1311 5.1889 5.6678 6.0515 6.0515 6.0604 9.4344 9.4344 9.6330 9.7340 9.8370 10.7729 10.7729 10.8594 14.8702 16.9954 16.9954 17.5187 20.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5072-0.5072-0.5072 ( 3328 PWs) bands (ev): -77.8596 -56.5580 -41.4004 -41.4004 -41.4004 -23.2167 -23.2167 -23.2167 -5.0313 -5.0313 -5.0313 5.1315 5.1928 5.1928 5.8014 5.8014 5.8014 9.5948 9.5948 9.5948 9.8320 9.8320 10.7469 10.7469 10.7469 14.4531 17.5061 17.5061 17.5061 21.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9718 ev ! total energy = -534.76502776 Ry Harris-Foulkes estimate = -534.76502776 Ry estimated scf accuracy < 5.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -191.33053645 Ry hartree contribution = 121.48032584 Ry xc contribution = -92.26242878 Ry ewald contribution = -372.65238835 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.949E-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): 9.949E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 5.80 0.00003943 0.00000000 0.00000000 5.80 0.00 0.00 0.00000000 0.00003943 0.00000000 0.00 5.80 0.00 0.00000000 0.00000000 0.00003943 0.00 0.00 5.80 kinetic stress (kbar) 34322.83 0.00 0.00 0.00 34322.83 0.00 0.00 0.00 34322.83 local stress (kbar) 5403.51 -0.00 0.00 -0.00 5403.51 -0.00 0.00 -0.00 5403.51 nonloc. stress (kbar) -1592.60 0.00 0.00 0.00 -1592.60 0.00 0.00 0.00 -1592.60 hartree stress (kbar) 14417.57 0.00 0.00 0.00 14417.57 0.00 0.00 0.00 14417.57 exc-cor stress (kbar) 2551.88 0.00 -0.00 0.00 2551.88 -0.00 -0.00 -0.00 2551.88 corecor stress (kbar) -10870.13 0.00 -0.00 0.00 -10870.13 -0.00 -0.00 -0.00 -10870.13 ewald stress (kbar) -44227.25 0.00 0.00 0.00 -44227.25 0.00 0.00 0.00 -44227.25 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 = -534.7600612329 Ry enthalpy new = -534.7650277606 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0036994645 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 -0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 Writing output data file aiida.save Check: negative starting charge= -0.094068 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094052 negative rho (up, down): 9.973E-02 0.000E+00 extrapolated charge 50.13489, renormalised to 50.00000 total cpu time spent up to now is 341.0 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 negative rho (up, down): 9.941E-02 0.000E+00 total cpu time spent up to now is 347.9 secs total energy = -534.76171766 Ry Harris-Foulkes estimate = -534.33762437 Ry estimated scf accuracy < 0.00252171 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 3.0 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 354.8 secs total energy = -534.76451716 Ry Harris-Foulkes estimate = -534.76796810 Ry estimated scf accuracy < 0.00908543 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-06, avg # of iterations = 3.0 negative rho (up, down): 9.946E-02 0.000E+00 total cpu time spent up to now is 361.5 secs total energy = -534.76514769 Ry Harris-Foulkes estimate = -534.76537541 Ry estimated scf accuracy < 0.00099296 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.1 negative rho (up, down): 9.947E-02 0.000E+00 total cpu time spent up to now is 368.0 secs total energy = -534.76509398 Ry Harris-Foulkes estimate = -534.76517364 Ry estimated scf accuracy < 0.00042673 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 2.0 negative rho (up, down): 9.948E-02 0.000E+00 total cpu time spent up to now is 374.5 secs total energy = -534.76503607 Ry Harris-Foulkes estimate = -534.76510797 Ry estimated scf accuracy < 0.00018511 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 381.0 secs total energy = -534.76504582 Ry Harris-Foulkes estimate = -534.76505375 Ry estimated scf accuracy < 0.00001836 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 2.1 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 387.6 secs total energy = -534.76504965 Ry Harris-Foulkes estimate = -534.76504841 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 394.3 secs total energy = -534.76504749 Ry Harris-Foulkes estimate = -534.76505016 Ry estimated scf accuracy < 0.00000613 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 401.1 secs total energy = -534.76504810 Ry Harris-Foulkes estimate = -534.76504826 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 2.9 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 407.8 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-12, avg # of iterations = 3.2 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 414.4 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 8.7E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-12, avg # of iterations = 1.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 420.8 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 7.4E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-12, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 427.6 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 8.3E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-12, avg # of iterations = 1.9 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 434.1 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-13, avg # of iterations = 2.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 440.7 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 1.0E-11 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 447.1 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 4.1E-11 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 453.6 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 7.5E-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): 9.949E-02 0.000E+00 total cpu time spent up to now is 460.1 secs total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 466.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -77.9059 -56.6199 -41.4462 -41.4462 -41.4462 -23.1802 -23.1802 -23.1802 -6.9984 -6.1316 -6.1316 7.8765 7.8765 7.8765 9.3447 9.3447 9.4359 9.4359 9.4359 9.5853 9.5853 9.5853 9.9430 9.9430 9.9430 12.7040 13.3023 13.3023 13.3023 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3395 PWs) bands (ev): -77.9059 -56.6199 -41.4463 -41.4461 -41.4461 -23.2059 -23.1791 -23.1791 -6.8765 -6.1239 -5.9605 7.3106 7.7935 7.7935 8.7426 8.7692 8.7692 8.9353 9.4278 9.4666 9.7561 9.7561 10.1742 10.1864 10.1864 13.2583 13.3861 14.0197 14.0197 17.9187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3382 PWs) bands (ev): -77.9059 -56.6198 -41.4469 -41.4458 -41.4458 -23.2567 -23.1770 -23.1770 -6.7148 -6.1083 -5.4697 5.8795 7.6691 7.6691 7.8860 8.0942 8.0942 8.2217 9.5306 9.5912 9.5912 9.5956 10.6670 10.7063 10.7063 13.1681 14.7985 15.3033 15.3033 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5067 ( 3394 PWs) bands (ev): -77.9059 -56.6197 -41.4472 -41.4460 -41.4460 -23.2817 -23.1759 -23.1759 -6.6620 -6.1005 -5.1514 5.0884 7.5775 7.7100 7.7100 7.7321 7.7321 8.0299 9.5435 9.5435 9.5632 9.6821 10.8437 10.9165 10.9165 13.1218 15.9278 15.9278 16.0757 17.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3389 PWs) bands (ev): -77.9059 -56.6198 -41.4465 -41.4461 -41.4459 -23.2050 -23.2045 -23.1780 -6.7416 -6.0189 -5.9003 7.0495 7.4338 7.7027 7.9552 8.4055 8.7179 9.0384 9.3121 9.4998 9.6199 9.7075 10.0851 10.2050 10.4561 13.7217 13.9579 14.0336 14.7352 18.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3375 PWs) bands (ev): -77.9059 -56.6197 -41.4467 -41.4459 -41.4458 -23.2554 -23.2025 -23.1759 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4572 7.5551 7.8765 8.1705 8.8426 9.1272 9.4358 9.6478 9.8174 10.4231 10.5423 10.6998 13.9450 14.8937 15.3063 15.8595 18.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5067 ( 3386 PWs) bands (ev): -77.9059 -56.6196 -41.4471 -41.4460 -41.4459 -23.2804 -23.2014 -23.1748 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5855 7.9986 8.7853 8.9889 9.3826 9.7456 9.8367 10.6013 10.7272 10.7850 13.9214 15.8681 15.9435 16.4447 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3387 PWs) bands (ev): -77.9059 -56.6196 -41.4468 -41.4467 -41.4460 -23.2532 -23.2527 -23.1737 -6.4341 -5.5056 -5.3857 5.7458 5.9297 6.0519 7.3539 7.5070 8.2174 8.6710 9.2329 9.4089 9.6703 10.2401 10.3415 10.4608 10.7164 15.2500 15.3633 15.5528 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5067 ( 3394 PWs) bands (ev): -77.9059 -56.6195 -41.4473 -41.4468 -41.4460 -23.2778 -23.2517 -23.1726 -6.4010 -5.4352 -5.1087 5.0860 5.5941 5.9157 7.2867 7.3155 8.3691 8.5235 9.1705 9.4346 9.8805 10.0198 10.3095 10.5715 10.8931 15.3069 15.9782 16.1224 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5067-0.5067 ( 3388 PWs) bands (ev): -77.9059 -56.6195 -41.4470 -41.4470 -41.4460 -23.2765 -23.2765 -23.1715 -6.3744 -5.0943 -5.0943 5.0288 5.1446 5.2846 7.1771 7.1771 8.6220 8.6220 9.1041 9.4761 9.7006 9.7791 10.5288 10.5288 11.0724 15.9976 15.9976 16.3640 17.5006 18.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3380 PWs) bands (ev): -77.9059 -56.6198 -41.4463 -41.4460 -41.4460 -23.2041 -23.2034 -23.2034 -6.5746 -5.8933 -5.8933 6.8187 7.3603 7.3603 7.8461 7.8461 8.3548 9.1007 9.1007 9.5129 9.5129 9.7417 9.8415 10.6020 10.6020 13.6777 14.5826 14.5826 15.0250 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3380 PWs) bands (ev): -77.9059 -56.6196 -41.4467 -41.4461 -41.4461 -23.2542 -23.2016 -23.2012 -6.3718 -5.8794 -5.4437 5.8651 6.5983 6.9864 7.2482 7.5401 8.2119 8.9030 8.9229 9.2174 9.6105 9.9638 10.3604 10.5083 10.8877 14.2995 15.0434 15.7016 15.9828 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5067 ( 3378 PWs) bands (ev): -77.9059 -56.6196 -41.4470 -41.4461 -41.4460 -23.2791 -23.2004 -23.2001 -6.3179 -5.8723 -5.1256 5.0912 6.3394 6.7679 7.1158 7.5026 8.3076 8.7610 8.8404 9.0382 9.6774 10.2617 10.2894 10.7148 10.8691 14.4042 15.7432 16.2941 16.4296 18.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3375 PWs) bands (ev): -77.9059 -56.6195 -41.4467 -41.4465 -41.4461 -23.2520 -23.2515 -23.1991 -6.1580 -5.4907 -5.3804 5.7689 5.9337 6.1103 6.7943 6.9614 7.9121 8.7840 8.9949 9.4835 9.6761 9.9506 10.4054 10.7510 10.8405 15.1632 15.6783 15.8961 16.5689 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5067 ( 3382 PWs) bands (ev): -77.9059 -56.6195 -41.4470 -41.4467 -41.4462 -23.2766 -23.2505 -23.1980 -6.1193 -5.4282 -5.1018 5.0961 5.6800 5.9302 6.6635 6.8627 7.9521 8.8485 8.8755 9.4860 9.7810 9.9262 10.5391 10.7221 10.8560 15.5589 15.7918 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5067-0.5067 ( 3392 PWs) bands (ev): -77.9059 -56.6194 -41.4471 -41.4471 -41.4463 -23.2753 -23.2753 -23.1969 -6.0888 -5.0897 -5.0897 5.0504 5.1485 5.3968 6.6697 6.6697 7.9492 8.9895 8.9895 9.5386 9.6635 9.7862 10.6374 10.6374 10.9945 15.7775 16.2156 16.2156 17.4775 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3380 PWs) bands (ev): -77.9058 -56.6194 -41.4468 -41.4468 -41.4465 -23.2497 -23.2493 -23.2493 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2339 6.2991 6.2991 9.1266 9.1266 9.7041 9.7041 9.7798 10.3979 10.9264 10.9264 15.3156 16.2142 16.5094 16.5094 19.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5067 ( 3366 PWs) bands (ev): -77.9058 -56.6193 -41.4470 -41.4463 -41.4463 -23.2742 -23.2484 -23.2481 -5.5351 -5.3642 -5.0877 5.1158 5.7969 5.9607 5.9665 6.0298 6.3438 9.1638 9.2656 9.6912 9.7218 9.7542 10.6341 10.7771 10.8926 15.1650 16.3719 16.8290 17.0374 20.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5067-0.5067 ( 3376 PWs) bands (ev): -77.9058 -56.6193 -41.4470 -41.4470 -41.4464 -23.2730 -23.2730 -23.2471 -5.4462 -5.0806 -5.0806 5.0940 5.1564 5.6401 6.0211 6.0227 6.0227 9.3909 9.3909 9.5875 9.6888 9.7910 10.7272 10.7272 10.8140 14.8190 16.9287 16.9287 17.4492 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5067-0.5067-0.5067 ( 3328 PWs) bands (ev): -77.9058 -56.6192 -41.4462 -41.4462 -41.4462 -23.2719 -23.2719 -23.2719 -5.0761 -5.0761 -5.0761 5.0917 5.1603 5.1603 5.7733 5.7733 5.7733 9.5495 9.5495 9.5495 9.7858 9.7858 10.7026 10.7026 10.7026 14.4036 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9225 ev ! total energy = -534.76504817 Ry Harris-Foulkes estimate = -534.76504817 Ry estimated scf accuracy < 1.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -191.85352817 Ry hartree contribution = 121.65352504 Ry xc contribution = -92.25146771 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.949E-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): 9.949E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.45 -0.00000309 0.00000000 0.00000000 -0.45 0.00 0.00 0.00000000 -0.00000309 0.00000000 0.00 -0.45 0.00 0.00000000 0.00000000 -0.00000309 0.00 0.00 -0.45 kinetic stress (kbar) 34222.12 0.00 0.00 0.00 34222.12 0.00 0.00 0.00 34222.12 local stress (kbar) 5326.13 -0.00 0.00 -0.00 5326.13 -0.00 0.00 -0.00 5326.13 nonloc. stress (kbar) -1586.57 0.00 0.00 0.00 -1586.57 0.00 0.00 0.00 -1586.57 hartree stress (kbar) 14398.78 0.00 -0.00 0.00 14398.78 0.00 -0.00 0.00 14398.78 exc-cor stress (kbar) 2545.93 0.00 0.00 0.00 2545.93 0.00 0.00 0.00 2545.93 corecor stress (kbar) -10840.22 -0.00 -0.00 -0.00 -10840.22 -0.00 -0.00 -0.00 -10840.22 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 = -534.7650481682 Ry Begin final coordinates new unit-cell volume = 414.29096 a.u.^3 ( 61.39159 Ang^3 ) CELL_PARAMETERS (angstrom) 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 0.000000000 0.000000000 0.000000000 3.944902583 ATOMIC_POSITIONS (angstrom) Ag 0.000000000 -0.000000000 0.000000000 Ta 1.972451291 1.972451291 1.972451291 O 1.972451291 1.972451291 0.000000000 O 1.972451291 0.000000000 1.972451291 O 0.000000000 1.972451291 1.972451291 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 2637 1057 325 102471 25821 4337 bravais-lattice index = 0 lattice parameter (alat) = 7.5548 a.u. unit-cell volume = 414.2910 (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)= 7.554779 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) = ( 0.986764 0.000000 0.000000 ) a(2) = ( 0.000000 0.986764 0.000000 ) a(3) = ( 0.000000 0.000000 0.986764 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013413 0.000000 0.000000 ) b(2) = ( 0.000000 1.013413 0.000000 ) b(3) = ( 0.000000 0.000000 1.013413 ) PseudoPot. # 1 for Ag read from file: ./pseudo/ag_pbesol_v1.uspp.F.UPF MD5 check sum: e60df7651760baca1c19e3e524cd6add Pseudo is Ultrasoft + core correction, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 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 Ag 19.00 107.86820 Ag( 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 Ag tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.4933821 0.4933821 0.4933821 ) 3 O tau( 3) = ( 0.4933821 0.4933821 0.0000000 ) 4 O tau( 4) = ( 0.4933821 0.0000000 0.4933821 ) 5 O tau( 5) = ( 0.0000000 0.4933821 0.4933821 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ag 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 0.1689022), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3378044), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5067067), wk = 0.0277778 k( 5) = ( 0.0000000 0.1689022 0.1689022), wk = 0.1111111 k( 6) = ( 0.0000000 0.1689022 0.3378044), wk = 0.2222222 k( 7) = ( 0.0000000 0.1689022 -0.5067067), wk = 0.1111111 k( 8) = ( 0.0000000 0.3378044 0.3378044), wk = 0.1111111 k( 9) = ( 0.0000000 0.3378044 -0.5067067), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5067067 -0.5067067), wk = 0.0277778 k( 11) = ( 0.1689022 0.1689022 0.1689022), wk = 0.0740741 k( 12) = ( 0.1689022 0.1689022 0.3378044), wk = 0.2222222 k( 13) = ( 0.1689022 0.1689022 -0.5067067), wk = 0.1111111 k( 14) = ( 0.1689022 0.3378044 0.3378044), wk = 0.2222222 k( 15) = ( 0.1689022 0.3378044 -0.5067067), wk = 0.2222222 k( 16) = ( 0.1689022 -0.5067067 -0.5067067), wk = 0.0555556 k( 17) = ( 0.3378044 0.3378044 0.3378044), wk = 0.0740741 k( 18) = ( 0.3378044 0.3378044 -0.5067067), wk = 0.1111111 k( 19) = ( 0.3378044 -0.5067067 -0.5067067), wk = 0.0555556 k( 20) = ( -0.5067067 -0.5067067 -0.5067067), 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: 102471 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 3268, 30) NL pseudopotentials 4.09 Mb ( 3268, 82) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.78 Mb ( 102471) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.98 Mb ( 3268, 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= -0.094053 starting charge 49.49893, renormalised to 50.00000 negative rho (up, down): 9.500E-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 517.7 secs per-process dynamical memory: 85.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 negative rho (up, down): 9.704E-02 0.000E+00 total cpu time spent up to now is 525.1 secs total energy = -533.81029600 Ry Harris-Foulkes estimate = -535.24580903 Ry estimated scf accuracy < 1.76284791 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.6 negative rho (up, down): 9.801E-02 0.000E+00 total cpu time spent up to now is 531.5 secs total energy = -533.68029335 Ry Harris-Foulkes estimate = -535.79628604 Ry estimated scf accuracy < 5.31811390 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-03, avg # of iterations = 3.0 negative rho (up, down): 9.819E-02 0.000E+00 total cpu time spent up to now is 537.8 secs total energy = -534.76427157 Ry Harris-Foulkes estimate = -534.80251492 Ry estimated scf accuracy < 0.13528894 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.7 negative rho (up, down): 9.919E-02 0.000E+00 total cpu time spent up to now is 543.8 secs total energy = -534.75475820 Ry Harris-Foulkes estimate = -534.77243445 Ry estimated scf accuracy < 0.04029124 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.9 negative rho (up, down): 9.955E-02 0.000E+00 total cpu time spent up to now is 550.0 secs total energy = -534.76305394 Ry Harris-Foulkes estimate = -534.76340859 Ry estimated scf accuracy < 0.00102923 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.3 negative rho (up, down): 9.951E-02 0.000E+00 total cpu time spent up to now is 556.3 secs total energy = -534.76280473 Ry Harris-Foulkes estimate = -534.76332671 Ry estimated scf accuracy < 0.00106555 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.5 negative rho (up, down): 9.953E-02 0.000E+00 total cpu time spent up to now is 562.5 secs total energy = -534.76301118 Ry Harris-Foulkes estimate = -534.76301188 Ry estimated scf accuracy < 0.00000141 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.2 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 569.0 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 575.2 secs total energy = -534.76301323 Ry Harris-Foulkes estimate = -534.76301326 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 581.4 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 4.1E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-13, avg # of iterations = 3.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 587.7 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.4E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 9.954E-02 0.000E+00 total cpu time spent up to now is 593.8 secs total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 1.7E-12 Ry iteration # 13 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 599.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4463 -41.4463 -41.4463 -23.1801 -23.1801 -23.1801 -6.9984 -6.1316 -6.1316 7.8766 7.8766 7.8766 9.3456 9.3456 9.4362 9.4362 9.4362 9.5854 9.5854 9.5854 9.9431 9.9431 9.9431 12.7036 13.3024 13.3024 13.3024 17.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3239 PWs) bands (ev): -77.9088 -56.6198 -41.4466 -41.4462 -41.4462 -23.2058 -23.1790 -23.1790 -6.8765 -6.1239 -5.9605 7.3107 7.7936 7.7936 8.7429 8.7692 8.7692 8.9353 9.4287 9.4671 9.7562 9.7562 10.1746 10.1865 10.1865 13.2584 13.3857 14.0198 14.0198 17.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3242 PWs) bands (ev): -77.9088 -56.6196 -41.4475 -41.4461 -41.4461 -23.2566 -23.1769 -23.1769 -6.7148 -6.1083 -5.4697 5.8795 7.6692 7.6692 7.8859 8.0943 8.0943 8.2219 9.5310 9.5914 9.5914 9.5960 10.6673 10.7064 10.7064 13.1683 14.7981 15.3034 15.3034 17.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5067 ( 3250 PWs) bands (ev): -77.9088 -56.6196 -41.4480 -41.4462 -41.4462 -23.2816 -23.1758 -23.1758 -6.6620 -6.1005 -5.1514 5.0884 7.5774 7.7101 7.7101 7.7322 7.7322 8.0300 9.5437 9.5437 9.5641 9.6823 10.8440 10.9166 10.9166 13.1219 15.9279 15.9279 16.0752 17.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3239 PWs) bands (ev): -77.9088 -56.6197 -41.4466 -41.4464 -41.4463 -23.2050 -23.2044 -23.1780 -6.7415 -6.0188 -5.9003 7.0495 7.4339 7.7028 7.9554 8.4054 8.7180 9.0385 9.3123 9.5003 9.6201 9.7078 10.0852 10.2048 10.4567 13.7214 13.9580 14.0336 14.7352 18.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3245 PWs) bands (ev): -77.9088 -56.6196 -41.4474 -41.4465 -41.4462 -23.2553 -23.2024 -23.1758 -6.5747 -5.9631 -5.4555 5.8709 6.7454 7.4573 7.5552 7.8765 8.1705 8.8425 9.1274 9.4359 9.6483 9.8175 10.4230 10.5424 10.7000 13.9451 14.8934 15.3064 15.8594 18.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5067 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4481 -41.4469 -41.4463 -23.2803 -23.2013 -23.1747 -6.5254 -5.9515 -5.1373 5.0882 6.4645 7.3854 7.5549 7.5856 7.9987 8.7853 8.9889 9.3827 9.7456 9.8368 10.6012 10.7273 10.7852 13.9215 15.8678 15.9436 16.4446 17.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3249 PWs) bands (ev): -77.9088 -56.6195 -41.4476 -41.4469 -41.4464 -23.2531 -23.2526 -23.1736 -6.4341 -5.5056 -5.3857 5.7459 5.9298 6.0520 7.3539 7.5072 8.2175 8.6711 9.2329 9.4091 9.6707 10.2402 10.3418 10.4612 10.7164 15.2501 15.3634 15.5525 16.6690 18.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5067 ( 3264 PWs) bands (ev): -77.9088 -56.6194 -41.4480 -41.4473 -41.4464 -23.2777 -23.2516 -23.1725 -6.4010 -5.4351 -5.1087 5.0861 5.5941 5.9158 7.2868 7.3157 8.3691 8.5236 9.1705 9.4346 9.8807 10.0202 10.3098 10.5717 10.8931 15.3070 15.9782 16.1220 17.0585 18.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5067-0.5067 ( 3216 PWs) bands (ev): -77.9087 -56.6194 -41.4471 -41.4471 -41.4459 -23.2764 -23.2764 -23.1714 -6.3744 -5.0942 -5.0942 5.0289 5.1447 5.2846 7.1774 7.1774 8.6221 8.6221 9.1042 9.4760 9.7019 9.7797 10.5294 10.5294 11.0724 15.9977 15.9977 16.3634 17.5006 19.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3224 PWs) bands (ev): -77.9088 -56.6196 -41.4465 -41.4463 -41.4463 -23.2040 -23.2033 -23.2033 -6.5746 -5.8933 -5.8933 6.8188 7.3603 7.3603 7.8462 7.8462 8.3549 9.1009 9.1009 9.5133 9.5133 9.7419 9.8416 10.6023 10.6023 13.6775 14.5827 14.5827 15.0249 19.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3245 PWs) bands (ev): -77.9088 -56.6195 -41.4475 -41.4466 -41.4464 -23.2541 -23.2015 -23.2011 -6.3718 -5.8793 -5.4437 5.8651 6.5983 6.9865 7.2482 7.5402 8.2120 8.9031 8.9230 9.2176 9.6109 9.9637 10.3605 10.5084 10.8880 14.2995 15.0433 15.7017 15.9826 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5067 ( 3268 PWs) bands (ev): -77.9088 -56.6195 -41.4482 -41.4468 -41.4466 -23.2791 -23.2003 -23.2001 -6.3179 -5.8723 -5.1256 5.0913 6.3393 6.7680 7.1159 7.5026 8.3076 8.7609 8.8404 9.0383 9.6773 10.2616 10.2893 10.7150 10.8690 14.4042 15.7429 16.2941 16.4294 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3247 PWs) bands (ev): -77.9088 -56.6194 -41.4474 -41.4471 -41.4465 -23.2519 -23.2514 -23.1991 -6.1580 -5.4907 -5.3804 5.7690 5.9338 6.1104 6.7944 6.9615 7.9121 8.7842 8.9949 9.4834 9.6766 9.9509 10.4054 10.7511 10.8406 15.1631 15.6783 15.8959 16.5688 19.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5067 ( 3256 PWs) bands (ev): -77.9088 -56.6194 -41.4478 -41.4473 -41.4466 -23.2765 -23.2504 -23.1979 -6.1193 -5.4282 -5.1018 5.0962 5.6800 5.9303 6.6635 6.8627 7.9521 8.8485 8.8756 9.4859 9.7814 9.9264 10.5392 10.7221 10.8560 15.5589 15.7913 16.2568 16.9892 19.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5067-0.5067 ( 3228 PWs) bands (ev): -77.9087 -56.6193 -41.4472 -41.4472 -41.4464 -23.2752 -23.2752 -23.1968 -6.0888 -5.0897 -5.0897 5.0505 5.1486 5.3968 6.6698 6.6698 7.9493 8.9896 8.9896 9.5388 9.6646 9.7874 10.6377 10.6377 10.9946 15.7769 16.2157 16.2157 17.4776 19.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3253 PWs) bands (ev): -77.9088 -56.6193 -41.4476 -41.4471 -41.4471 -23.2496 -23.2492 -23.2492 -5.6270 -5.3696 -5.3696 5.7731 5.9444 5.9444 6.2340 6.2991 6.2991 9.1267 9.1267 9.7042 9.7042 9.7800 10.3980 10.9265 10.9265 15.3150 16.2142 16.5095 16.5095 19.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5067 ( 3238 PWs) bands (ev): -77.9087 -56.6192 -41.4474 -41.4471 -41.4470 -23.2741 -23.2483 -23.2480 -5.5351 -5.3642 -5.0877 5.1159 5.7969 5.9608 5.9665 6.0298 6.3438 9.1640 9.2658 9.6909 9.7222 9.7546 10.6341 10.7771 10.8927 15.1644 16.3720 16.8291 17.0374 20.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5067-0.5067 ( 3248 PWs) bands (ev): -77.9088 -56.6192 -41.4474 -41.4474 -41.4474 -23.2730 -23.2730 -23.2470 -5.4462 -5.0806 -5.0806 5.0941 5.1564 5.6401 6.0211 6.0227 6.0227 9.3911 9.3911 9.5881 9.6890 9.7907 10.7272 10.7272 10.8141 14.8184 16.9287 16.9287 17.4493 20.6456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5067-0.5067-0.5067 ( 3184 PWs) bands (ev): -77.9086 -56.6191 -41.4467 -41.4467 -41.4467 -23.2718 -23.2718 -23.2718 -5.0760 -5.0760 -5.0760 5.0918 5.1604 5.1604 5.7734 5.7734 5.7734 9.5500 9.5500 9.5500 9.7861 9.7861 10.7027 10.7027 10.7027 14.4030 17.4367 17.4367 17.4367 21.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9224 ev ! total energy = -534.76301324 Ry Harris-Foulkes estimate = -534.76301324 Ry estimated scf accuracy < 7.9E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -191.84916584 Ry hartree contribution = 121.65111682 Ry xc contribution = -92.25138690 Ry ewald contribution = -372.31357729 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 13 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= 0.48 0.00000327 0.00000000 0.00000000 0.48 0.00 0.00 0.00000000 0.00000327 0.00000000 0.00 0.48 0.00 0.00000000 0.00000000 0.00000327 0.00 0.00 0.48 kinetic stress (kbar) 34221.39 0.00 0.00 0.00 34221.39 0.00 0.00 0.00 34221.39 local stress (kbar) 5325.87 -0.00 0.00 -0.00 5325.87 0.00 0.00 0.00 5325.87 nonloc. stress (kbar) -1584.35 0.00 0.00 0.00 -1584.35 0.00 0.00 0.00 -1584.35 hartree stress (kbar) 14398.49 0.00 -0.00 0.00 14398.49 0.00 -0.00 0.00 14398.49 exc-cor stress (kbar) 2545.93 0.00 -0.00 0.00 2545.93 0.00 -0.00 0.00 2545.93 corecor stress (kbar) -10840.24 -0.00 -0.00 -0.00 -10840.24 -0.00 -0.00 -0.00 -10840.24 ewald stress (kbar) -44066.62 0.00 0.00 0.00 -44066.62 0.00 0.00 0.00 -44066.62 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 : 20.05s CPU 20.27s WALL ( 2 calls) electrons : 406.61s CPU 413.16s WALL ( 4 calls) update_pot : 22.85s CPU 23.02s WALL ( 2 calls) forces : 46.79s CPU 47.09s WALL ( 4 calls) stress : 112.01s CPU 113.20s WALL ( 4 calls) Called by init_run: wfcinit : 0.79s CPU 0.81s WALL ( 2 calls) potinit : 2.53s CPU 2.56s WALL ( 2 calls) Called by electrons: c_bands : 55.35s CPU 56.05s WALL ( 63 calls) sum_band : 153.69s CPU 156.07s WALL ( 63 calls) v_of_rho : 11.98s CPU 12.54s WALL ( 67 calls) v_h : 0.87s CPU 0.89s WALL ( 67 calls) v_xc : 12.28s CPU 12.86s WALL ( 75 calls) newd : 194.01s CPU 196.55s WALL ( 67 calls) mix_rho : 2.14s CPU 2.17s WALL ( 63 calls) Called by c_bands: init_us_2 : 1.37s CPU 1.42s WALL ( 408 calls) cegterg : 49.67s CPU 50.28s WALL ( 189 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.02s WALL ( 189 calls) addusdens : 137.83s CPU 140.05s WALL ( 63 calls) Called by *egterg: h_psi : 40.33s CPU 40.52s WALL ( 649 calls) s_psi : 2.11s CPU 2.14s WALL ( 649 calls) g_psi : 0.32s CPU 0.32s WALL ( 454 calls) cdiaghg : 1.02s CPU 0.98s WALL ( 637 calls) cegterg:over : 2.05s CPU 2.06s WALL ( 454 calls) cegterg:upda : 1.50s CPU 1.56s WALL ( 454 calls) cegterg:last : 0.84s CPU 0.83s WALL ( 195 calls) Called by h_psi: h_psi:vloc : 35.96s CPU 36.08s WALL ( 649 calls) h_psi:vnl : 4.13s CPU 4.21s WALL ( 649 calls) add_vuspsi : 2.16s CPU 2.20s WALL ( 649 calls) General routines calbec : 2.83s CPU 2.88s WALL ( 862 calls) fft : 8.17s CPU 8.29s WALL ( 1158 calls) ffts : 0.18s CPU 0.18s WALL ( 130 calls) fftw : 37.14s CPU 37.43s WALL ( 34292 calls) interpolate : 1.24s CPU 1.26s WALL ( 130 calls) Parallel routines fft_scatter : 5.06s CPU 5.20s WALL ( 35580 calls) PWSCF : 10m14.69s CPU 10m25.56s WALL This run was terminated on: 18:57:32 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915669 resources: utime ~4943s, stime ~47s, Rss ~249120, inblocks ~261149, outblocks ~185667 ; . 275 aiida/nodes/fb/4b/292c-88f4-4812-a78d-3ea07a5b38f0/path/data-file.xml a52bc6003a5974b13d505200c3b02dbb 949c95a1b6ce9adeecc48e21c144c9559b84bd57 ? ? ;
T T F F None free 7.554778938141041E+000 7.554778938141041E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502018070E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502018070E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.454785502018070E+000 1.013413321697305E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013413321697305E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013413321697305E+000 5 3 Ag 1.078682000000000E+002 ag_pbesol_v1.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 -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 -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 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 3268 F 102471 25821 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 4.381388643649207E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.689022202828841E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.378044405657682E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.067066608486523E-001 2.777777777777777E-002 0.000000000000000E+000 1.689022202828841E-001 1.689022202828841E-001 1.111111111111111E-001 0.000000000000000E+000 1.689022202828841E-001 3.378044405657682E-001 2.222222222222222E-001 0.000000000000000E+000 1.689022202828841E-001 -5.067066608486523E-001 1.111111111111111E-001 0.000000000000000E+000 3.378044405657682E-001 3.378044405657682E-001 1.111111111111111E-001 0.000000000000000E+000 3.378044405657682E-001 -5.067066608486523E-001 1.111111111111111E-001 0.000000000000000E+000 -5.067066608486523E-001 -5.067066608486523E-001 2.777777777777777E-002 1.689022202828841E-001 1.689022202828841E-001 1.689022202828841E-001 7.407407407407406E-002 1.689022202828841E-001 1.689022202828841E-001 3.378044405657682E-001 2.222222222222222E-001 1.689022202828841E-001 1.689022202828841E-001 -5.067066608486523E-001 1.111111111111111E-001 1.689022202828841E-001 3.378044405657682E-001 3.378044405657682E-001 2.222222222222222E-001 1.689022202828841E-001 3.378044405657682E-001 -5.067066608486523E-001 2.222222222222222E-001 1.689022202828841E-001 -5.067066608486523E-001 -5.067066608486523E-001 5.555555555555554E-002 3.378044405657682E-001 3.378044405657682E-001 3.378044405657682E-001 7.407407407407406E-002 3.378044405657682E-001 3.378044405657682E-001 -5.067066608486523E-001 1.111111111111111E-001 3.378044405657682E-001 -5.067066608486523E-001 -5.067066608486523E-001 5.555555555555554E-002 -5.067066608486523E-001 -5.067066608486523E-001 -5.067066608486523E-001 9.259259259259257E-003 3268 3239 3239 3242 3250 3239 3245 3268 3249 3264 3216 3224 3245 3268 3247 3256 3228 3253 3238 3248 3184
; . loop_ _dft_pseudopotential_atom_type _dft_pseudopotential_type _dft_pseudopotential_type_other_name Ag ? ? O ? ? Ta ? ?