#------------------------------------------------------------------------------ #$Date: 2017-04-13 11:26:19 +0300 (Thu, 13 Apr 2017) $ #$Revision: 1748 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000012.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000012 loop_ _publ_author_name 'Nicolas Mounet' 'Andrea Cepellotti' 'Andrius Merkys' 'Rickard Armiento' 'Giovanni Pizzi' _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 'O3 Pb Ti' _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 3.9202770238 _cell_length_b 3.9202770238 _cell_length_c 3.9202770238 _cod_data_source_file deposit.cif _cod_data_source_block 10000012 _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 266.25 _tcod_database_code 10000012 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -5161.08289792 _dft_1e_energy -1024.27197278 _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 44.0 _dft_correlation_energy -1384.53869802 _dft_ewald_energy -3675.72324757 _dft_fermi_energy 11.8954965283 _dft_hartree_energy 923.451022486 _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 Pb1 0.0 0.0 0.0 Pb Ti1 0.5 0.5 0.5 Ti 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' 27a2db6e-accb-49aa-b710-bcf1d607e5a5 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' a7b8caef-4b3c-4f2a-a132-e12688a603f4 ; ; ; ; ; ; 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 21ab628cf913eb38d332a977f519f75b fef85d6f8b2ca0de561d6b785ea3eab63d7c466b ? 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/18/d8/5189-f77c-4acd-adf8-bc4aaf62f74d/path/pb_pbesol_v1.uspp.F.UPF", "./pseudo/pb_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/75/54/acce-7131-4a45-841a-0f1f55dedc0f/path/ti_pbesol_v1.uspp.F.UPF", "./pseudo/ti_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": "27a2db6e-accb-49aa-b710-bcf1d607e5a5"}' . 3 0/.aiida/job_tmpl.json 6a782c3f942a0921aa8e6dcfbe470eff 5f1cc749f47a6370f11b3ccd4ce5bb1fad84c153 ? 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-33966", "stdin_name": null}' . 4 0/_aiidasubmit.sh 3163ba1a6c0929e8abb560ca8c278dd7 38c34f4cc2bee80e96a0c548666a5266390eda39 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-33966" #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 535c7fde43b9d65fe73046bdf0feed15 c2ed1e63422a2613419d2a4dcba3156f8c80775c ? 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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Pb 207.2 pb_pbesol_v1.uspp.F.UPF Ti 47.867 ti_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Pb 0.0000000000 0.0000000000 0.0000000000 Ti 1.9859759400 1.9859759400 1.9859759400 O 1.9859759400 1.9859759400 0.0000000000 O 1.9859759400 0.0000000000 1.9859759400 O 0.0000000000 1.9859759400 1.9859759400 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9719518800 0.0000000000 0.0000000000 0.0000000000 3.9719518800 0.0000000000 0.0000000000 0.0000000000 3.9719518800 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 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 3.00507537280E-04 3.10940645372E-04 3.21552092887E-04 3.32344928287E-04 3.43322252146E-04 3.54487218036E-04 3.65843033437E-04 3.77392960653E-04 3.89140317755E-04 4.01088479533E-04 4.13240878461E-04 4.25601005689E-04 4.38172412041E-04 4.50958709041E-04 4.63963569943E-04 4.77190730792E-04 4.90643991496E-04 5.04327216916E-04 5.18244337978E-04 5.32399352802E-04 5.46796327850E-04 5.61439399093E-04 5.76332773203E-04 5.91480728758E-04 6.06887617473E-04 6.22557865448E-04 6.38495974442E-04 6.54706523167E-04 6.71194168598E-04 6.87963647318E-04 7.05019776872E-04 7.22367457158E-04 7.40011671827E-04 7.57957489721E-04 7.76210066327E-04 7.94774645257E-04 8.13656559754E-04 8.32861234228E-04 8.52394185810E-04 8.72261025938E-04 8.92467461973E-04 9.13019298830E-04 9.33922440657E-04 9.55182892520E-04 9.76806762136E-04 9.98800261625E-04 1.02116970929E-03 1.04392153145E-03 1.06706226425E-03 1.09059855559E-03 1.11453716698E-03 1.13888497552E-03 1.16364897587E-03 1.18883628224E-03 1.21445413047E-03 1.24050988005E-03 1.26701101631E-03 1.29396515252E-03 1.32138003206E-03 1.34926353070E-03 1.37762365885E-03 1.40646856380E-03 1.43580653215E-03 1.46564599212E-03 1.49599551601E-03 1.52686382266E-03 1.55825977993E-03 1.59019240728E-03 1.62267087832E-03 1.65570452350E-03 1.68930283274E-03 1.72347545819E-03 1.75823221697E-03 1.79358309404E-03 1.82953824502E-03 1.86610799913E-03 1.90330286214E-03 1.94113351943E-03 1.97961083901E-03 2.01874587466E-03 2.05854986914E-03 2.09903425735E-03 2.14021066967E-03 2.18209093530E-03 2.22468708561E-03 2.26801135767E-03 2.31207619770E-03 2.35689426467E-03 2.40247843395E-03 2.44884180098E-03 2.49599768506E-03 2.54395963318E-03 2.59274142386E-03 2.64235707117E-03 2.69282082872E-03 2.74414719379E-03 2.79635091143E-03 2.84944697877E-03 2.90345064928E-03 2.95837743717E-03 3.01424312185E-03 3.07106375243E-03 3.12885565239E-03 3.18763542423E-03 3.24741995424E-03 3.30822641735E-03 3.37007228208E-03 3.43297531556E-03 3.49695358861E-03 3.56202548094E-03 3.62820968646E-03 3.69552521861E-03 3.76399141583E-03 3.83362794714E-03 3.90445481777E-03 3.97649237491E-03 4.04976131354E-03 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1.09532805386E-02 1.11458079340E-02 1.13416263165E-02 1.15407919410E-02 1.17433620239E-02 1.19493947596E-02 1.21589493374E-02 1.23720859583E-02 1.25888658522E-02 1.28093512959E-02 1.30336056306E-02 1.32616932801E-02 1.34936797696E-02 1.37296317445E-02 1.39696169890E-02 1.42137044464E-02 1.44619642382E-02 1.47144676847E-02 1.49712873252E-02 1.52324969390E-02 1.54981715666E-02 1.57683875312E-02 1.60432224606E-02 1.63227553096E-02 1.66070663825E-02 1.68962373564E-02 1.71903513045E-02 1.74894927201E-02 1.77937475407E-02 1.81032031729E-02 1.84179485172E-02 1.87380739939E-02 1.90636715688E-02 1.93948347799E-02 1.97316587639E-02 2.00742402838E-02 2.04226777567E-02 2.07770712820E-02 2.11375226699E-02 2.15041354713E-02 2.18770150068E-02 2.22562683976E-02 2.26420045959E-02 2.30343344161E-02 2.34333705670E-02 2.38392276841E-02 2.42520223621E-02 2.46718731891E-02 2.50989007800E-02 2.55332278116E-02 2.59749790577E-02 2.64242814248E-02 2.68812639888E-02 2.73460580319E-02 2.78187970806E-02 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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 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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 ; . 9 0/pseudo/pb_pbesol_v1.uspp.F.UPF 529dbbde8b747540451de028f8a4aa01 7305e11b168c44a31ce2f59102b4e842db264824 ? 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 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.10000000000 -1.55534632800 6S 6 0 2.00 0.00000000000 2.30000000000 -0.88901088400 6P 6 1 2.00 0.00000000000 2.30000000000 -0.25846794200 0 Version Number Pb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -163.59691392700 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 2.00 0.00000000000E+00 6.97811114178E-10 1.41328740082E-09 2.14687605588E-09 2.89903559617E-09 3.67023614587E-09 4.46095973043E-09 5.27170057784E-09 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-1.66437791962E-10 -2.17721469439E-11 1.37864736942E-10 3.14091104405E-10 5.08241931858E-10 7.21693020852E-10 9.56510903484E-10 1.21376118124E-09 1.49588661342E-09 1.80465861888E-09 2.14215701193E-09 2.51147090720E-09 2.91413125593E-09 3.35364139408E-09 3.83266785538E-09 4.35443812023E-09 4.92290526755E-09 5.54097885589E-09 6.21330792912E-09 6.94416935925E-09 7.73788543904E-09 8.60041964483E-09 9.53614164370E-09 1.05516887833E-08 1.16532894022E-08 1.28473618507E-08 1.41424821730E-08 1.55451606314E-08 1.70649964191E-08 1.87111383483E-08 2.04930291096E-08 2.24226293257E-08 2.45104125218E-08 2.67695582535E-08 2.92134916333E-08 3.18566099533E-08 3.47155617425E-08 3.78060327348E-08 4.11471838032E-08 4.47586593313E-08 4.86611401370E-08 5.28790584463E-08 5.74355284744E-08 6.23578183669E-08 6.76753528112E-08 7.34176354709E-08 7.96204299739E-08 8.63173223843E-08 9.35485068901E-08 1.01355927923E-07 1.09783742003E-07 1.18882396035E-07 1.28702632488E-07 1.39301394549E-07 1.50740898330E-07 1.63084699993E-07 1.76406399792E-07 1.90779753781E-07 2.06288528960E-07 2.23021472106E-07 2.41073042557E-07 2.60548665942E-07 2.81556996700E-07 3.04219078174E-07 3.28664116968E-07 3.55030243198E-07 3.83469673649E-07 4.14141416994E-07 4.47221089043E-07 4.82896936546E-07 5.21369454120E-07 5.62860128683E-07 6.07600619316E-07 6.55845906116E-07 7.07869562905E-07 7.63963936823E-07 8.24449965935E-07 8.89664684004E-07 9.59980332758E-07 1.03579173365E-06 1.11752672896E-06 1.20564938212E-06 1.30065153856E-06 1.40307226053E-06 1.51348713852E-06 1.63251647917E-06 1.76083424942E-06 1.89915677741E-06 2.04826529116E-06 2.20899609007E-06 2.38225134489E-06 2.56900789397E-06 2.77030648617E-06 2.98728211995E-06 3.22114840271E-06 3.47321336896E-06 3.74489557072E-06 4.03770719056E-06 4.35328997982E-06 4.69340918698E-06 5.05996004879E-06 5.45499761141E-06 5.88071710509E-06 6.33949652013E-06 6.83389451270E-06 7.36665824457E-06 7.94076067576E-06 8.55938535919E-06 9.22597525331E-06 9.94422762590E-06 1.07181262919E-05 1.15519659643E-05 1.24503543516E-05 1.34182647254E-05 1.44610473094E-05 1.55844514067E-05 1.67946813630E-05 1.80983883210E-05 1.95027537984E-05 2.10154856238E-05 2.26448811301E-05 2.43998753086E-05 2.62900519559E-05 2.83257431830E-05 3.05180432301E-05 3.28788816879E-05 3.54210889797E-05 3.81584373802E-05 4.11057471379E-05 4.42789240434E-05 4.76950602610E-05 5.13725241501E-05 5.53310104279E-05 5.95916932270E-05 6.41772837774E-05 6.91121487809E-05 7.44224495868E-05 8.01362156039E-05 8.62835220907E-05 9.28966045772E-05 1.00009989876E-04 1.07660694441E-04 1.15888316397E-04 1.24735279070E-04 1.34246952361E-04 1.44471868841E-04 1.55461930625E-04 1.67272551078E-04 1.79962966099E-04 1.93596364226E-04 2.08240165805E-04 2.23966273599E-04 2.40851229603E-04 2.58976588570E-04 2.78429060470E-04 2.99300822220E-04 3.21689781045E-04 3.45699755340E-04 3.71440812619E-04 3.99029451759E-04 4.28588824429E-04 4.60249004251E-04 4.94147055060E-04 5.30427302832E-04 5.69241369960E-04 6.10748257086E-04 6.55114369898E-04 7.02513386192E-04 7.53126168640E-04 8.07140454179E-04 8.64750467802E-04 9.26156441261E-04 9.91563775684E-04 1.06118229524E-03 1.13522497300E-03 1.21390653875E-03 1.29744180278E-03 1.38604340286E-03 1.47991943027E-03 1.57927028042E-03 1.68428511813E-03 1.79513769067E-03 1.91198120454E-03 2.03494274525E-03 2.16411633218E-03 2.29955514973E-03 2.44126251349E-03 2.58918125317E-03 2.74318183046E-03 2.90304836813E-03 3.06846287735E-03 3.23898715039E-03 3.41404199040E-03 3.59288392180E-03 3.77457830732E-03 3.95796918285E-03 4.14164512540E-03 4.32390035301E-03 4.50269150483E-03 4.67558843540E-03 4.83971930441E-03 4.99170909666E-03 5.12761043851E-03 5.24282725239E-03 5.33202884225E-03 5.38905488957E-03 5.40681077856E-03 5.37715034200E-03 5.29074874666E-03 5.13696081154E-03 4.90366696642E-03 4.57710526058E-03 4.14168717563E-03 3.57980025143E-03 2.87159323972E-03 1.99474660606E-03 9.24228141740E-04 -3.67967899158E-04 -1.91309280962E-03 -3.74592953321E-03 -5.90508667140E-03 -8.43329816703E-03 -1.13777259532E-02 -1.47902556636E-02 -1.87277827916E-02 -2.32524765286E-02 -2.84320111676E-02 -3.43397534300E-02 -4.10548852141E-02 -4.86624472673E-02 -5.72532775224E-02 -6.69238182150E-02 -7.77757641632E-02 -8.99155118535E-02 -1.03453375950E-01 -1.18502524825E-01 -1.35177587247E-01 -1.53592880672E-01 -1.73860197737E-01 -1.96086099451E-01 -2.20368647283E-01 -2.46793517178E-01 -2.75429439407E-01 -3.06322909351E-01 -3.39492136042E-01 -3.74920202022E-01 -4.12547437663E-01 -4.52263047788E-01 -4.93896061528E-01 -5.37205743482E-01 -5.81871659596E-01 -6.27483678069E-01 -6.73532284688E-01 -7.19399692370E-01 -7.64352365085E-01 -8.07535698361E-01 -8.47971749301E-01 -8.84561052266E-01 -9.16089674720E-01 -9.41242782734E-01 -9.58626022407E-01 -9.66796002294E-01 -9.64301024289E-01 -9.49732904211E-01 -9.21790240341E-01 -8.79352720957E-01 -8.21565005483E-01 -7.47927297004E-01 -6.58387910995E-01 -5.53430979045E-01 -4.34149928451E-01 -3.02294762894E-01 -1.60278739738E-01 -1.11283378621E-02 1.41639646212E-01 2.94227154478E-01 4.42855518196E-01 5.84147530833E-01 7.15553403297E-01 8.35738413364E-01 9.44780748035E-01 1.04392407836E+00 1.13447810307E+00 1.21524224293E+00 1.27754605767E+00 1.29639232037E+00 1.21746512018E+00 9.27912096966E-01 5.21954846247E-01 1.85426979212E-01 -2.40031260001E-02 -2.93560118137E-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 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 3.56283568155E-01 1 2 -2.61189859246E+00 2 2 -1.53685727317E+00 3 3 -1.25200825553E+00 3 4 -4.01779355834E+00 4 4 4.05592938804E-01 5 5 5.49614402829E+00 5 6 -8.64610843024E+00 6 6 1.34837051123E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -6.95033168928E-01 Q_int 0.00000000000E+00 -9.00369101459E-19 -3.69322522145E-18 -8.52233816161E-18 -1.55400321855E-17 -2.49076545691E-17 -3.67960689316E-17 -5.13861746391E-17 -6.88694536337E-17 -8.94485461184E-17 -1.13337856595E-16 -1.40764191832E-16 -1.71967432428E-16 -2.07201239704E-16 -2.46733799766E-16 -2.90848606672E-16 -3.39845286720E-16 -3.94040465998E-16 -4.53768683439E-16 -5.19383351740E-16 -5.91257768619E-16 -6.69786181031E-16 -7.55384905073E-16 -8.48493504469E-16 -9.49576030670E-16 -1.05912232775E-15 -1.17764940545E-15 -1.30570288392E-15 -1.44385851385E-15 -1.59272377582E-15 -1.75293956315E-15 -1.92518195236E-15 -2.11016406588E-15 -2.30863803174E-15 -2.52139704530E-15 -2.74927753822E-15 -2.99316146024E-15 -3.25397867961E-15 -3.53270950829E-15 -3.83038735832E-15 -4.14810153617E-15 -4.48700018218E-15 -4.84829336261E-15 -5.23325632205E-15 -5.64323290463E-15 -6.07963915262E-15 -6.54396709156E-15 -7.03778871163E-15 -7.56276015529E-15 -8.12062612180E-15 -8.71322449997E-15 -9.34249124060E-15 -1.00104654813E-14 -1.07192949363E-14 -1.14712415656E-14 -1.22686875364E-14 -1.31141414942E-14 -1.40102451569E-14 -1.49597802503E-14 -1.59656758022E-14 -1.70310158129E-14 -1.81590473227E-14 -1.93531888954E-14 -2.06170395401E-14 -2.19543880939E-14 -2.33692230890E-14 -2.48657431288E-14 -2.64483677992E-14 -2.81217491439E-14 -2.98907837311E-14 -3.17606253421E-14 -3.37366983155E-14 -3.58247115783E-14 -3.80306734017E-14 -4.03609069163E-14 -4.28220664280E-14 -4.54211545743E-14 -4.81655403650E-14 -5.10629781521E-14 -5.41216275775E-14 -5.73500745477E-14 -6.07573532893E-14 -6.43529695400E-14 -6.81469249343E-14 -7.21497426443E-14 -7.63724943411E-14 -8.08268285435E-14 -8.55250004265E-14 -9.04799031640E-14 -9.57051008838E-14 -1.01214863320E-13 -1.07024202244E-13 -1.13148909781E-13 -1.19605598679E-13 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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 ; . 10 0/pseudo/ti_pbesol_v1.uspp.F.UPF cbc5c8def766b270aacf77ad2a6f23f7 4994a58ec805a5047716a1c4a86286850e889dce ? 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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.80000000000 -5.54170617000 3P 3 1 6.00 0.00000000000 1.80000000000 -3.78290873900 4S 4 0 2.00 0.00000000000 1.80000000000 -0.87843098000 3D 3 2 1.00 0.00000000000 1.80000000000 -1.16756845600 0 Version Number Ti Element US 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1.98590749338E-09 2.11287478243E-09 2.24726687521E-09 2.38940721513E-09 2.53981661421E-09 2.69885829055E-09 2.86709516541E-09 3.04499461634E-09 3.23305281454E-09 3.43193441458E-09 3.64213010615E-09 3.86433167761E-09 4.09914945730E-09 4.34735628006E-09 4.60955907006E-09 4.88666058047E-09 5.17937605372E-09 5.48865428331E-09 5.81524352310E-09 6.16032767445E-09 6.52466256025E-09 6.90950746339E-09 7.31583145774E-09 7.74489874680E-09 8.19789400578E-09 8.67613255559E-09 9.18098821764E-09 9.71395966719E-09 1.02763984721E-08 1.08701338260E-08 1.14966932680E-08 1.21579487339E-08 1.28556907245E-08 1.35919640394E-08 1.43688381890E-08 1.51884456690E-08 1.60531515986E-08 1.69654442784E-08 1.79276900861E-08 1.89427811665E-08 2.00134581271E-08 2.11428080614E-08 2.23337853277E-08 2.35899516662E-08 2.49146259826E-08 2.63115017386E-08 2.77846071204E-08 2.93378738882E-08 3.09755541730E-08 3.27023490827E-08 3.45229037672E-08 3.64423021800E-08 3.84657602290E-08 4.05988744402E-08 4.28475125929E-08 4.52178789392E-08 4.77163320714E-08 5.03499801444E-08 5.31257016082E-08 5.60512712912E-08 5.91347273822E-08 6.23843268983E-08 6.58089633401E-08 6.94180646616E-08 7.32212738829E-08 7.72291169691E-08 8.14523389814E-08 8.59022886193E-08 9.05913446841E-08 9.55319315348E-08 1.00737515353E-07 1.06222106134E-07 1.12000645087E-07 1.18088599415E-07 1.24502324644E-07 1.31259422230E-07 1.38377707327E-07 1.45876487475E-07 1.53776020300E-07 1.62097390334E-07 1.70862972730E-07 1.80096445601E-07 1.89822196002E-07 2.00066712088E-07 2.10857180390E-07 2.22222481488E-07 2.34193252113E-07 2.46800960012E-07 2.60080040470E-07 2.74065296043E-07 2.88794363077E-07 3.04306474903E-07 3.20642976991E-07 3.37847374473E-07 3.55965457524E-07 3.75045528982E-07 3.95138354449E-07 4.16297030890E-07 4.38578397783E-07 4.62040998914E-07 4.86747707580E-07 5.12763581531E-07 5.40158002830E-07 5.69003413021E-07 5.99376159250E-07 6.31357155431E-07 6.65030634582E-07 7.00485741719E-07 7.37816663824E-07 7.77121691545E-07 8.18505215226E-07 8.62076078192E-07 9.07949773980E-07 9.56247312587E-07 1.00709619106E-06 1.06063065266E-06 1.11699185575E-06 1.17632844828E-06 1.23879692526E-06 1.30456198830E-06 1.37379628833E-06 1.44668368491E-06 1.52341371738E-06 1.60419068079E-06 1.68922595934E-06 1.77874323546E-06 1.87297841593E-06 1.97217853292E-06 2.07660521944E-06 2.18653219945E-06 2.30224829047E-06 2.42405783628E-06 2.55228015602E-06 2.68725219610E-06 2.82932786328E-06 2.97888015933E-06 3.13630113351E-06 3.30200412330E-06 3.47642251302E-06 3.66001471495E-06 3.85326126108E-06 4.05666796787E-06 4.27076871052E-06 4.49612373389E-06 4.73332273310E-06 4.98298753945E-06 5.24577068994E-06 5.52236040570E-06 5.81348064733E-06 6.11989202326E-06 6.44239678420E-06 6.78183823987E-06 7.13910321567E-06 7.51512631161E-06 7.91089028186E-06 8.32742896167E-06 8.76583115246E-06 9.22724152312E-06 9.71286666167E-06 1.02239726299E-05 1.07618973149E-05 1.13280410246E-05 1.19238853570E-05 1.25509842996E-05 1.32109739653E-05 1.39055773752E-05 1.46366064914E-05 1.54059689170E-05 1.62156709174E-05 1.70678255529E-05 1.79646539402E-05 1.89084957401E-05 1.99018115900E-05 2.09471915259E-05 2.20473597141E-05 2.32051858375E-05 2.44236863749E-05 2.57060363218E-05 2.70555797082E-05 2.84758305620E-05 2.99704923986E-05 3.15434541765E-05 3.31988200912E-05 3.49408979714E-05 3.67742263378E-05 3.87035819855E-05 4.07339869133E-05 4.28707312281E-05 4.51193782342E-05 4.74857837185E-05 4.99761094346E-05 5.25968388718E-05 5.53547965084E-05 5.82571616180E-05 6.13114912948E-05 6.45257360932E-05 6.79082635503E-05 7.14678792478E-05 7.52138492365E-05 7.91559249174E-05 8.33043645052E-05 8.76699709234E-05 9.22641041012E-05 9.70987229863E-05 1.02186412489E-04 1.07540413821E-04 1.13174663527E-04 1.19103827862E-04 1.25343339486E-04 1.31909438459E-04 1.38819218949E-04 1.46090666405E-04 1.53742709301E-04 1.61795268261E-04 1.70269306347E-04 1.79186885412E-04 1.88571223096E-04 1.98446751539E-04 2.08839186068E-04 2.19775589042E-04 2.31284434148E-04 2.43395702382E-04 2.56140930852E-04 2.69553319201E-04 2.83667802171E-04 2.98521152940E-04 3.14152066024E-04 3.30601273290E-04 3.47911632802E-04 3.66128262925E-04 3.85298642152E-04 4.05472740857E-04 4.26703157396E-04 4.49045243154E-04 4.72557268023E-04 4.97300546951E-04 5.23339627277E-04 5.50742443412E-04 5.79580497341E-04 6.09929054448E-04 6.41867322679E-04 6.75478698112E-04 7.10850937865E-04 7.48076429164E-04 7.87252418806E-04 8.28481260634E-04 8.71870710662E-04 9.17534187690E-04 9.65591082604E-04 1.01616708232E-03 1.06939449119E-03 1.12541257966E-03 1.18436797685E-03 1.24641502216E-03 1.31171621205E-03 1.38044260767E-03 1.45277429850E-03 1.52890088171E-03 1.60902197248E-03 1.69334770947E-03 1.78209936352E-03 1.87550987888E-03 1.97382452200E-03 2.07730153223E-03 2.18621281107E-03 2.30084465245E-03 2.42149849668E-03 2.54849176274E-03 2.68215867314E-03 2.82285117088E-03 2.97093984879E-03 3.12681496212E-03 3.29088745806E-03 3.46359009677E-03 3.64537862157E-03 3.83673295290E-03 4.03815852739E-03 4.25018763253E-03 4.47338084427E-03 4.70832853560E-03 4.95565252086E-03 5.21600763583E-03 5.49008361919E-03 5.77860687921E-03 6.08234254244E-03 6.40209644183E-03 6.73871736641E-03 7.09309929896E-03 7.46618387897E-03 7.85896290131E-03 8.27248103625E-03 8.70783862196E-03 9.16619464050E-03 9.64876984122E-03 1.01568500347E-02 1.06917895276E-02 1.12550147945E-02 1.18480282591E-02 1.24724123568E-02 1.31298337059E-02 1.38220476304E-02 1.45509027212E-02 1.53183458069E-02 1.61264270595E-02 1.69773053843E-02 1.78732540890E-02 1.88166667840E-02 1.98100636143E-02 2.08560977088E-02 2.19575620527E-02 2.31173965018E-02 2.43386952828E-02 2.56247146789E-02 2.69788811601E-02 2.84047997481E-02 2.99062628112E-02 3.14872591411E-02 3.31519834128E-02 3.49048459658E-02 3.67504828993E-02 3.86937666424E-02 4.07398165661E-02 4.28940102489E-02 4.51619947110E-02 4.75496981549E-02 5.00633417928E-02 5.27094519152E-02 5.54948721068E-02 5.84267755812E-02 6.15126774633E-02 6.47604471202E-02 6.81783202595E-02 7.17749108573E-02 7.55592226512E-02 7.95406601882E-02 8.37290391113E-02 8.81345957094E-02 9.27679952812E-02 9.76403392655E-02 1.02763170823E-01 1.08148478407E-01 1.13808697277E-01 1.19756708284E-01 1.26005833700E-01 1.32569829399E-01 1.39462873227E-01 1.46699548394E-01 1.54294821886E-01 1.62264016492E-01 1.70622776569E-01 1.79387025078E-01 1.88572913383E-01 1.98196759629E-01 2.08274977990E-01 2.18823994040E-01 2.29860148462E-01 2.41399583935E-01 2.53458117574E-01 2.66051093270E-01 2.79193216087E-01 2.92898363128E-01 3.07179372599E-01 3.22047805417E-01 3.37513681063E-01 3.53585181632E-01 3.70268326126E-01 3.87566608769E-01 4.05480603373E-01 4.24007528052E-01 4.43140772104E-01 4.62869381153E-01 4.83177500162E-01 5.04043775514E-01 5.25440712361E-01 5.47333993112E-01 5.69681753460E-01 5.92433823693E-01 6.15530935072E-01 6.38903901244E-01 6.62472777806E-01 6.86146014610E-01 7.09819607924E-01 7.33376272640E-01 7.56684647608E-01 7.79598560919E-01 8.01956375821E-01 8.23580452279E-01 8.44276754129E-01 8.63834645361E-01 8.82026918113E-01 8.98610102469E-01 9.13325115874E-01 9.25898308452E-01 9.36042974222E-01 9.43461391887E-01 9.47847471116E-01 9.48890071789E-01 9.46277070638E-01 9.39700236499E-01 9.28860975119E-01 9.13476981428E-01 8.93289827373E-01 8.68073474967E-01 8.37643679404E-01 8.01868189189E-01 7.60677603725E-01 7.14076666025E-01 6.62155694272E-01 6.05101746798E-01 5.43209005433E-01 4.76887733908E-01 4.06671022458E-01 3.33218391257E-01 2.57315167966E-01 1.79866426633E-01 1.01884153507E-01 2.44662445839E-02 -5.12340658650E-02 -1.24049631754E-01 -1.92852716742E-01 -2.56620787809E-01 -3.14514650306E-01 -3.65967734446E-01 -4.10783890156E-01 -4.49239082946E-01 -4.82179871875E-01 -5.11108404841E-01 -5.38239914479E-01 -5.66514384453E-01 -5.99539421666E-01 -6.41436817244E-01 -6.96561582679E-01 -7.69060645454E-01 -8.62240848711E-01 -9.77725450688E-01 -1.11439943719E+00 -1.26718328681E+00 -1.42574189369E+00 -1.57334385461E+00 -1.68625560350E+00 -1.73431216792E+00 -1.68368925585E+00 -1.50346527153E+00 -1.17835354057E+00 -7.31352940178E-01 -2.59747733683E-01 -9.21859415143E-03 4.75025834366E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 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 -4.44200204752E-02 1 2 -3.52565499958E-01 2 2 1.75935892354E+00 3 3 9.83781624921E+00 3 4 -1.55343391598E+01 4 4 2.36164228517E+01 5 5 4.73822319273E+01 5 6 5.06040547176E+01 6 6 5.39545559397E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -6.31965716785E-02 Q_int 0.00000000000E+00 -2.21343827827E-11 -9.00574241304E-11 -2.06117537219E-10 -3.72757263140E-10 -5.92516741265E-10 -8.68037303091E-10 -1.20206519393E-09 -1.59745542689E-09 -2.05717577376E-09 -2.58431089765E-09 -3.18206663230E-09 -3.85377441314E-09 -4.60289586555E-09 -5.43302755562E-09 -6.34790590928E-09 -7.35141230554E-09 -8.44757834998E-09 -9.64059133479E-09 -1.09347998919E-08 -1.23347198457E-08 -1.38450402729E-08 -1.54706297760E-08 -1.72165429784E-08 -1.90880272483E-08 -2.10905296607E-08 -2.32297042034E-08 -2.55114192385E-08 -2.79417652253E-08 -3.05270627164E-08 -3.32738706340E-08 -3.61889948392E-08 -3.92794970005E-08 -4.25527037764E-08 -4.60162163187E-08 -4.96779201118E-08 -5.35459951556E-08 -5.76289265080E-08 -6.19355151957E-08 -6.64748895092E-08 -7.12565166935E-08 -7.62902150490E-08 -8.15861664567E-08 -8.71549293422E-08 -9.30074520946E-08 -9.91550869550E-08 -1.05609604391E-07 -1.12383207977E-07 -1.19488549791E-07 -1.26938746355E-07 -1.34747395127E-07 -1.42928591581E-07 -1.51496946868E-07 -1.60467606113E-07 -1.69856267331E-07 -1.79679201026E-07 -1.89953270457E-07 -2.00695952621E-07 -2.11925359964E-07 -2.23660262856E-07 -2.35920112845E-07 -2.48725066725E-07 -2.62096011441E-07 -2.76054589869E-07 -2.90623227489E-07 -3.05825159988E-07 -3.21684461832E-07 -3.38226075828E-07 -3.55475843714E-07 -3.73460537827E-07 -3.92207893857E-07 -4.11746644756E-07 -4.32106555822E-07 -4.53318461004E-07 -4.75414300476E-07 -4.98427159507E-07 -5.22391308703E-07 -5.47342245630E-07 -5.73316737894E-07 -6.00352867726E-07 -6.28490078099E-07 -6.57769220473E-07 -6.88232604177E-07 -7.19924047526E-07 -7.52888930700E-07 -7.87174250477E-07 -8.22828676848E-07 -8.59902611621E-07 -8.98448249043E-07 -9.38519638536E-07 -9.80172749616E-07 -1.02346553905E-06 -1.06845802038E-06 -1.11521233580E-06 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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 ; . 11 0/aiida.out 620771e38b680129a2c491bd68a80307 1125e65119a972b47101bf02c0372ea017137a0c ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:29:56 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 2701 1085 325 105015 26745 4385 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5481 (a.u.) for type 1 new r_m : 0.2917 (alat units) 2.1893 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.5481 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5059 a.u. unit-cell volume = 422.8716 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.505901 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 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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: 105015 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26745 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 3362, 26) NL pseudopotentials 3.85 Mb ( 3362, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.80 Mb ( 105015) G-vector shells 0.80 Mb ( 105015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.34 Mb ( 3362, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018226 Check: negative starting charge=(component2): -0.009320 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.865E-02 9.537E-03 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 87.2 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): 1.309E-02 1.042E-02 Magnetic moment per site: atom: 1 charge: 10.9975 magn: 1.9030 constr: 0.0000 atom: 2 charge: 8.7566 magn: 0.2873 constr: 0.0000 atom: 3 charge: 5.5220 magn: 1.0630 constr: 0.0000 atom: 4 charge: 5.5220 magn: 1.0630 constr: 0.0000 atom: 5 charge: 5.5220 magn: 1.0630 constr: 0.0000 total cpu time spent up to now is 21.3 secs total energy = -378.63375293 Ry Harris-Foulkes estimate = -378.41948946 Ry estimated scf accuracy < 1.72391321 Ry total magnetization = 1.19 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 3.7 negative rho (up, down): 1.413E-02 1.225E-02 Magnetic moment per site: atom: 1 charge: 11.2816 magn: 1.1048 constr: 0.0000 atom: 2 charge: 8.5977 magn: 0.1102 constr: 0.0000 atom: 3 charge: 5.3350 magn: 0.7081 constr: 0.0000 atom: 4 charge: 5.3350 magn: 0.7081 constr: 0.0000 atom: 5 charge: 5.3350 magn: 0.7081 constr: 0.0000 total cpu time spent up to now is 28.7 secs total energy = -378.99049877 Ry Harris-Foulkes estimate = -379.42535605 Ry estimated scf accuracy < 1.01618468 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.0 negative rho (up, down): 1.390E-02 1.301E-02 Magnetic moment per site: atom: 1 charge: 11.2817 magn: 0.1004 constr: 0.0000 atom: 2 charge: 8.4610 magn: -0.1132 constr: 0.0000 atom: 3 charge: 5.4497 magn: 0.2098 constr: 0.0000 atom: 4 charge: 5.4497 magn: 0.2098 constr: 0.0000 atom: 5 charge: 5.4497 magn: 0.2098 constr: 0.0000 total cpu time spent up to now is 35.9 secs total energy = -379.28694391 Ry Harris-Foulkes estimate = -379.28219496 Ry estimated scf accuracy < 0.13897923 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.86 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 4.8 negative rho (up, down): 1.339E-02 1.262E-02 Magnetic moment per site: atom: 1 charge: 11.2685 magn: -0.0444 constr: 0.0000 atom: 2 charge: 8.5868 magn: -0.1457 constr: 0.0000 atom: 3 charge: 5.4098 magn: 0.1263 constr: 0.0000 atom: 4 charge: 5.4098 magn: 0.1263 constr: 0.0000 atom: 5 charge: 5.4098 magn: 0.1263 constr: 0.0000 total cpu time spent up to now is 43.3 secs total energy = -379.24555949 Ry Harris-Foulkes estimate = -379.38730666 Ry estimated scf accuracy < 0.53694643 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.56 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 3.8 negative rho (up, down): 1.320E-02 1.272E-02 Magnetic moment per site: atom: 1 charge: 11.2551 magn: -0.0567 constr: 0.0000 atom: 2 charge: 8.5740 magn: -0.0959 constr: 0.0000 atom: 3 charge: 5.4124 magn: 0.0608 constr: 0.0000 atom: 4 charge: 5.4124 magn: 0.0608 constr: 0.0000 atom: 5 charge: 5.4124 magn: 0.0608 constr: 0.0000 total cpu time spent up to now is 50.5 secs total energy = -379.32697834 Ry Harris-Foulkes estimate = -379.32656599 Ry estimated scf accuracy < 0.00396483 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.31 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 4.8 negative rho (up, down): 1.309E-02 1.291E-02 Magnetic moment per site: atom: 1 charge: 11.2528 magn: -0.0075 constr: 0.0000 atom: 2 charge: 8.5724 magn: -0.0231 constr: 0.0000 atom: 3 charge: 5.4139 magn: 0.0183 constr: 0.0000 atom: 4 charge: 5.4139 magn: 0.0183 constr: 0.0000 atom: 5 charge: 5.4139 magn: 0.0183 constr: 0.0000 total cpu time spent up to now is 58.1 secs total energy = -379.32839516 Ry Harris-Foulkes estimate = -379.32786143 Ry estimated scf accuracy < 0.00043657 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 4.1 negative rho (up, down): 1.304E-02 1.302E-02 Magnetic moment per site: atom: 1 charge: 11.2534 magn: 0.0002 constr: 0.0000 atom: 2 charge: 8.5722 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.4135 magn: 0.0008 constr: 0.0000 atom: 4 charge: 5.4135 magn: 0.0008 constr: 0.0000 atom: 5 charge: 5.4135 magn: 0.0008 constr: 0.0000 total cpu time spent up to now is 65.4 secs total energy = -379.32873230 Ry Harris-Foulkes estimate = -379.32871026 Ry estimated scf accuracy < 0.00003816 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 = 8.67E-08, avg # of iterations = 4.3 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2538 magn: -0.0001 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.4132 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4132 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4132 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 73.0 secs total energy = -379.32877236 Ry Harris-Foulkes estimate = -379.32877295 Ry estimated scf accuracy < 0.00000238 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 3.8 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2537 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 80.4 secs total energy = -379.32877318 Ry Harris-Foulkes estimate = -379.32877323 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 3.6 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2536 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 87.8 secs total energy = -379.32877321 Ry Harris-Foulkes estimate = -379.32877322 Ry estimated scf accuracy < 5.7E-09 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 = 1.30E-11, avg # of iterations = 4.2 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2536 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 95.5 secs total energy = -379.32877322 Ry Harris-Foulkes estimate = -379.32877322 Ry estimated scf accuracy < 2.8E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 3.7 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2536 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 102.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -46.2202 -22.5622 -22.5622 -22.5622 -7.3207 -6.2466 -6.2466 -5.0819 -5.0819 -5.0819 -4.9283 -4.9283 4.4428 6.6027 6.6027 6.6027 8.9904 8.9904 8.9904 9.4691 9.4691 9.4691 12.0356 12.0356 12.0356 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3303 PWs) bands (ev): -46.2200 -22.5763 -22.5616 -22.5616 -7.1985 -6.2031 -6.1999 -5.0922 -5.0922 -5.0810 -4.9814 -4.9230 3.9925 6.7115 6.7115 6.8537 8.7146 8.7146 8.9279 9.1061 9.4012 9.4012 12.0373 12.5179 12.5179 14.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3346 PWs) bands (ev): -46.2196 -22.6043 -22.5605 -22.5605 -6.9367 -6.1203 -6.0916 -5.1126 -5.1126 -5.1022 -5.0794 -4.9151 3.4128 6.3306 7.0022 7.0022 8.0979 8.0979 8.8085 9.4495 9.4495 9.6517 12.0406 13.3192 13.3192 14.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -46.2194 -22.6182 -22.5600 -22.5600 -6.7937 -6.0838 -6.0261 -5.1741 -5.1228 -5.1228 -5.0785 -4.9128 3.2067 5.8767 7.3020 7.3020 7.6673 7.6673 8.7513 9.4947 9.4947 10.4042 12.0423 13.0685 13.6828 13.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3295 PWs) bands (ev): -46.2198 -22.5759 -22.5755 -22.5611 -7.0815 -6.1706 -6.1553 -5.1060 -5.0919 -5.0911 -4.9710 -4.9472 3.7009 6.6051 6.8205 7.0913 8.2205 8.6028 8.6891 9.1640 9.1743 9.4426 12.4896 12.5516 12.8474 14.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3326 PWs) bands (ev): -46.2194 -22.6036 -22.5745 -22.5599 -6.8407 -6.0964 -6.0611 -5.1316 -5.1124 -5.0902 -5.0167 -4.9404 3.2464 6.3119 6.9386 7.1092 7.6703 8.1139 8.5951 9.1093 9.2021 9.8241 12.5252 13.3244 13.4999 14.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3340 PWs) bands (ev): -46.2192 -22.6174 -22.5739 -22.5594 -6.7183 -6.0341 -6.0277 -5.1587 -5.1227 -5.0896 -5.0264 -4.9429 3.0672 5.8895 7.2076 7.2133 7.4233 7.6889 8.7695 9.1419 9.1591 10.0896 12.5292 13.6880 13.6889 13.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3321 PWs) bands (ev): -46.2190 -22.6023 -22.6020 -22.5588 -6.6882 -6.0254 -5.9485 -5.1219 -5.1121 -5.1114 -5.0014 -4.9035 2.9397 6.3112 6.3446 7.3757 7.5001 7.7449 8.0457 8.6795 9.5434 9.7198 13.3030 13.3600 13.9078 14.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3314 PWs) bands (ev): -46.2188 -22.6159 -22.6015 -22.5582 -6.6409 -5.9315 -5.9007 -5.1338 -5.1224 -5.1115 -5.0115 -4.8633 2.8002 5.8926 6.3790 7.2689 7.6839 7.7576 7.7936 8.6012 9.2716 9.9046 13.3357 13.6984 14.1487 14.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -46.2186 -22.6152 -22.6152 -22.5576 -6.6365 -5.8258 -5.8258 -5.1345 -5.1223 -5.1223 -5.0436 -4.7927 2.6726 5.7690 6.1039 7.4226 7.4226 7.8250 7.8250 8.3466 8.8687 10.1378 13.7036 13.7036 14.3517 15.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -46.2196 -22.5754 -22.5749 -22.5749 -6.9666 -6.1348 -6.1348 -5.1110 -5.1110 -5.0839 -4.9524 -4.9524 3.5259 6.5949 6.5949 7.2558 7.9920 7.9920 9.0969 9.0969 9.1921 9.2445 12.8205 12.8361 12.8361 15.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3320 PWs) bands (ev): -46.2192 -22.6029 -22.5740 -22.5738 -6.7364 -6.0928 -6.0531 -5.1364 -5.1026 -5.0655 -4.9767 -4.9346 3.1974 6.3118 6.5404 6.8998 7.5408 7.8774 8.5805 9.2322 9.3470 9.5825 12.7199 13.4306 13.4528 14.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3316 PWs) bands (ev): -46.2190 -22.6167 -22.5733 -22.5732 -6.6245 -6.0714 -6.0027 -5.1421 -5.0964 -5.0423 -4.9963 -4.9406 3.0519 5.8974 6.4911 6.9444 7.4091 8.0811 8.2345 9.2824 9.3495 9.6961 12.6272 13.7463 13.7822 14.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3329 PWs) bands (ev): -46.2188 -22.6017 -22.6014 -22.5727 -6.5683 -6.0615 -6.0010 -5.1223 -5.0960 -5.0256 -4.9433 -4.8809 3.0594 6.2403 6.3119 6.3613 6.8725 7.5800 8.7536 9.0191 9.2663 9.7290 13.1718 13.3974 13.7525 14.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3312 PWs) bands (ev): -46.2186 -22.6153 -22.6008 -22.5721 -6.5192 -6.0215 -5.9554 -5.1175 -5.0789 -5.0017 -4.9544 -4.8413 2.9767 5.8891 6.2314 6.2857 6.7464 7.6275 8.4648 9.0065 9.1155 9.8846 13.2477 13.6480 13.9826 15.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev): -46.2184 -22.6145 -22.6145 -22.5715 -6.5149 -5.9335 -5.9335 -5.1105 -5.0423 -4.9815 -4.9815 -4.7689 2.9172 5.7560 6.1080 6.3200 6.3200 7.6290 8.0834 8.9681 8.9681 10.1272 13.6275 13.6275 14.1508 15.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3296 PWs) bands (ev): -46.2184 -22.6005 -22.6001 -22.6001 -6.3541 -6.0895 -6.0895 -5.0800 -5.0800 -4.9064 -4.8264 -4.8264 3.2976 5.7477 5.7477 6.2149 6.5757 6.5757 7.9242 9.6539 9.6539 9.7950 13.2653 13.6855 13.6855 15.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3316 PWs) bands (ev): -46.2182 -22.6140 -22.5997 -22.5995 -6.2975 -6.1281 -6.0463 -5.0743 -5.0571 -4.8242 -4.8199 -4.7708 3.4015 5.4890 5.6917 5.8453 6.4566 6.5512 7.2947 9.7167 9.7586 9.9214 13.5074 13.7098 13.9313 16.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3316 PWs) bands (ev): -46.2180 -22.6133 -22.6133 -22.5990 -6.2688 -6.0855 -6.0855 -5.0624 -5.0397 -4.7610 -4.7610 -4.7067 3.6503 5.4185 5.4185 5.6824 6.1163 6.4813 6.5050 9.8446 9.8446 10.1060 13.7868 13.7868 14.0317 16.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -46.2178 -22.6127 -22.6127 -22.6127 -6.1459 -6.1459 -6.1459 -5.0383 -5.0383 -4.6652 -4.6652 -4.6652 4.6718 5.0925 5.0925 5.0925 5.5400 6.1204 6.1204 10.0955 10.0955 10.0955 14.0033 14.0033 14.0033 16.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -46.2202 -22.5622 -22.5622 -22.5622 -7.3207 -6.2466 -6.2466 -5.0819 -5.0819 -5.0819 -4.9283 -4.9283 4.4428 6.6027 6.6027 6.6027 8.9904 8.9904 8.9904 9.4691 9.4691 9.4691 12.0356 12.0356 12.0356 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3303 PWs) bands (ev): -46.2200 -22.5763 -22.5616 -22.5616 -7.1985 -6.2031 -6.1999 -5.0922 -5.0922 -5.0810 -4.9814 -4.9230 3.9925 6.7115 6.7115 6.8537 8.7146 8.7146 8.9279 9.1061 9.4012 9.4012 12.0372 12.5179 12.5179 14.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3346 PWs) bands (ev): -46.2196 -22.6043 -22.5605 -22.5605 -6.9367 -6.1203 -6.0916 -5.1126 -5.1126 -5.1022 -5.0794 -4.9151 3.4128 6.3306 7.0022 7.0022 8.0979 8.0979 8.8085 9.4495 9.4495 9.6517 12.0406 13.3192 13.3192 14.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -46.2194 -22.6182 -22.5600 -22.5600 -6.7937 -6.0838 -6.0261 -5.1741 -5.1228 -5.1228 -5.0785 -4.9128 3.2067 5.8767 7.3020 7.3020 7.6673 7.6673 8.7514 9.4947 9.4947 10.4042 12.0423 13.0685 13.6828 13.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3295 PWs) bands (ev): -46.2198 -22.5759 -22.5755 -22.5611 -7.0815 -6.1706 -6.1553 -5.1060 -5.0919 -5.0911 -4.9710 -4.9472 3.7009 6.6051 6.8205 7.0913 8.2205 8.6028 8.6891 9.1640 9.1743 9.4426 12.4896 12.5516 12.8474 14.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3326 PWs) bands (ev): -46.2194 -22.6036 -22.5745 -22.5599 -6.8407 -6.0964 -6.0611 -5.1316 -5.1124 -5.0902 -5.0167 -4.9404 3.2464 6.3119 6.9386 7.1092 7.6703 8.1139 8.5951 9.1093 9.2021 9.8241 12.5252 13.3244 13.4999 14.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3340 PWs) bands (ev): -46.2192 -22.6174 -22.5739 -22.5594 -6.7183 -6.0341 -6.0277 -5.1587 -5.1227 -5.0896 -5.0264 -4.9429 3.0672 5.8895 7.2076 7.2133 7.4233 7.6889 8.7695 9.1419 9.1591 10.0896 12.5292 13.6880 13.6889 13.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3321 PWs) bands (ev): -46.2190 -22.6024 -22.6020 -22.5588 -6.6882 -6.0254 -5.9485 -5.1219 -5.1121 -5.1114 -5.0014 -4.9035 2.9397 6.3112 6.3446 7.3757 7.5001 7.7449 8.0457 8.6795 9.5434 9.7198 13.3030 13.3600 13.9078 14.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3314 PWs) bands (ev): -46.2188 -22.6159 -22.6015 -22.5582 -6.6409 -5.9315 -5.9007 -5.1338 -5.1224 -5.1115 -5.0115 -4.8633 2.8002 5.8926 6.3790 7.2689 7.6839 7.7576 7.7936 8.6012 9.2716 9.9046 13.3357 13.6984 14.1487 14.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -46.2186 -22.6152 -22.6152 -22.5576 -6.6365 -5.8258 -5.8258 -5.1345 -5.1223 -5.1223 -5.0436 -4.7927 2.6726 5.7690 6.1039 7.4226 7.4226 7.8250 7.8250 8.3466 8.8687 10.1378 13.7036 13.7036 14.3517 15.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -46.2196 -22.5754 -22.5749 -22.5749 -6.9666 -6.1348 -6.1348 -5.1110 -5.1110 -5.0839 -4.9524 -4.9524 3.5259 6.5949 6.5949 7.2558 7.9920 7.9920 9.0969 9.0969 9.1921 9.2445 12.8205 12.8361 12.8361 15.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3320 PWs) bands (ev): -46.2192 -22.6029 -22.5740 -22.5738 -6.7364 -6.0928 -6.0531 -5.1364 -5.1026 -5.0655 -4.9767 -4.9346 3.1974 6.3118 6.5404 6.8998 7.5408 7.8774 8.5805 9.2322 9.3470 9.5825 12.7199 13.4305 13.4528 14.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3316 PWs) bands (ev): -46.2190 -22.6167 -22.5733 -22.5732 -6.6245 -6.0714 -6.0027 -5.1421 -5.0964 -5.0423 -4.9963 -4.9406 3.0519 5.8974 6.4911 6.9444 7.4091 8.0811 8.2345 9.2824 9.3495 9.6961 12.6272 13.7463 13.7822 14.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3329 PWs) bands (ev): -46.2188 -22.6017 -22.6014 -22.5727 -6.5683 -6.0615 -6.0010 -5.1223 -5.0960 -5.0256 -4.9433 -4.8809 3.0594 6.2403 6.3119 6.3613 6.8725 7.5800 8.7536 9.0191 9.2663 9.7290 13.1718 13.3974 13.7525 14.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3312 PWs) bands (ev): -46.2186 -22.6153 -22.6009 -22.5721 -6.5192 -6.0215 -5.9554 -5.1175 -5.0789 -5.0017 -4.9544 -4.8413 2.9767 5.8891 6.2314 6.2857 6.7464 7.6275 8.4648 9.0065 9.1155 9.8846 13.2477 13.6480 13.9826 15.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev): -46.2184 -22.6145 -22.6145 -22.5715 -6.5149 -5.9335 -5.9335 -5.1105 -5.0423 -4.9815 -4.9815 -4.7689 2.9172 5.7559 6.1080 6.3200 6.3200 7.6290 8.0834 8.9681 8.9681 10.1272 13.6275 13.6275 14.1508 15.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3296 PWs) bands (ev): -46.2184 -22.6005 -22.6001 -22.6001 -6.3541 -6.0895 -6.0895 -5.0800 -5.0800 -4.9064 -4.8264 -4.8264 3.2976 5.7477 5.7477 6.2149 6.5757 6.5757 7.9242 9.6539 9.6539 9.7950 13.2653 13.6855 13.6855 15.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3316 PWs) bands (ev): -46.2182 -22.6140 -22.5997 -22.5995 -6.2975 -6.1281 -6.0463 -5.0743 -5.0571 -4.8242 -4.8199 -4.7708 3.4015 5.4890 5.6917 5.8453 6.4566 6.5512 7.2947 9.7167 9.7586 9.9214 13.5074 13.7098 13.9313 16.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3316 PWs) bands (ev): -46.2180 -22.6133 -22.6133 -22.5990 -6.2688 -6.0855 -6.0855 -5.0624 -5.0397 -4.7610 -4.7610 -4.7067 3.6503 5.4185 5.4185 5.6824 6.1163 6.4813 6.5050 9.8446 9.8446 10.1060 13.7867 13.7867 14.0317 16.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -46.2178 -22.6127 -22.6127 -22.6127 -6.1459 -6.1459 -6.1459 -5.0383 -5.0383 -4.6652 -4.6652 -4.6652 4.6718 5.0925 5.0925 5.0925 5.5400 6.1204 6.1204 10.0955 10.0955 10.0955 14.0033 14.0033 14.0033 16.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1830 ev ! total energy = -379.32877322 Ry Harris-Foulkes estimate = -379.32877322 Ry estimated scf accuracy < 1.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -80.43680335 Ry hartree contribution = 69.37739338 Ry xc contribution = -101.62343428 Ry ewald contribution = -266.64592888 Ry smearing contrib. (-TS) = -0.00000009 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.304E-02 1.304E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.304E-02 1.304E-02 total stress (Ry/bohr**3) (kbar) P= -68.76 -0.00046740 0.00000000 0.00000000 -68.76 0.00 0.00 0.00000000 -0.00046740 0.00000000 0.00 -68.76 0.00 0.00000000 0.00000000 -0.00046740 0.00 0.00 -68.76 kinetic stress (kbar) 21642.98 0.00 0.00 0.00 21642.98 0.00 0.00 0.00 21642.98 local stress (kbar) 1200.72 -0.00 -0.00 -0.00 1200.72 -0.00 -0.00 -0.00 1200.72 nonloc. stress (kbar) 7260.89 0.00 0.00 0.00 7260.89 0.00 0.00 0.00 7260.89 hartree stress (kbar) 8044.81 -0.00 0.00 -0.00 8044.81 0.00 0.00 0.00 8044.81 exc-cor stress (kbar) 10643.12 -0.00 0.00 -0.00 10643.12 0.00 0.00 0.00 10643.12 corecor stress (kbar) -17941.76 0.00 0.00 0.00 -17941.76 -0.00 0.00 -0.00 -17941.76 ewald stress (kbar) -30919.52 -0.00 0.00 -0.00 -30919.52 0.00 0.00 0.00 -30919.52 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 = -379.3287732175 Ry new trust radius = 0.0480580848 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 408.22028 a.u.^3 ( 60.49200 Ang^3 ) CELL_PARAMETERS (angstrom) 3.925539250 0.000000000 0.000000000 0.000000000 3.925539250 0.000000000 0.000000000 0.000000000 3.925539250 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.962769625 1.962769625 1.962769625 O 1.962769625 1.962769625 0.000000000 O 1.962769625 0.000000000 1.962769625 O 0.000000000 1.962769625 1.962769625 Writing output data file aiida.save Check: negative starting charge=(component1): -0.027546 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge=(component1): -0.027527 negative rho (up, down): 1.253E-02 1.253E-02 extrapolated charge 42.45677, renormalised to 44.00000 total cpu time spent up to now is 167.3 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.4 negative rho (up, down): 1.131E-02 1.131E-02 Magnetic moment per site: atom: 1 charge: 11.1896 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.9385 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3876 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3876 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3876 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 176.0 secs total energy = -378.99304088 Ry Harris-Foulkes estimate = -381.65564378 Ry estimated scf accuracy < 0.27106249 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 4.8 negative rho (up, down): 1.201E-02 1.201E-02 Magnetic moment per site: atom: 1 charge: 11.2119 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.6700 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4198 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.4198 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.4198 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 183.7 secs total energy = -379.30381912 Ry Harris-Foulkes estimate = -379.66041635 Ry estimated scf accuracy < 0.88841082 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 4.0 negative rho (up, down): 1.223E-02 1.223E-02 Magnetic moment per site: atom: 1 charge: 11.2163 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.6313 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3958 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3958 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3958 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 191.1 secs total energy = -379.35096280 Ry Harris-Foulkes estimate = -379.37833566 Ry estimated scf accuracy < 0.13326414 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.0 negative rho (up, down): 1.253E-02 1.253E-02 Magnetic moment per site: atom: 1 charge: 11.2105 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5701 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3920 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3920 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3920 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 197.9 secs total energy = -379.33150177 Ry Harris-Foulkes estimate = -379.35427277 Ry estimated scf accuracy < 0.07485418 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.4 negative rho (up, down): 1.266E-02 1.266E-02 Magnetic moment per site: atom: 1 charge: 11.2061 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5490 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3885 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3885 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3885 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 204.9 secs total energy = -379.33258588 Ry Harris-Foulkes estimate = -379.33641283 Ry estimated scf accuracy < 0.01519527 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 3.0 negative rho (up, down): 1.279E-02 1.279E-02 Magnetic moment per site: atom: 1 charge: 11.2047 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5394 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3851 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3851 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3851 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 212.0 secs total energy = -379.33270013 Ry Harris-Foulkes estimate = -379.33377601 Ry estimated scf accuracy < 0.00425980 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 3.5 negative rho (up, down): 1.276E-02 1.276E-02 Magnetic moment per site: atom: 1 charge: 11.2048 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5368 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3848 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3848 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3848 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 219.1 secs total energy = -379.33292822 Ry Harris-Foulkes estimate = -379.33305466 Ry estimated scf accuracy < 0.00131092 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 2.3 negative rho (up, down): 1.296E-02 1.296E-02 Magnetic moment per site: atom: 1 charge: 11.2029 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5292 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3831 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3831 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3831 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 226.1 secs total energy = -379.33258029 Ry Harris-Foulkes estimate = -379.33296769 Ry estimated scf accuracy < 0.00092838 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 3.5 negative rho (up, down): 1.315E-02 1.315E-02 Magnetic moment per site: atom: 1 charge: 11.2018 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5288 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3814 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3814 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3814 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 233.2 secs total energy = -379.33265216 Ry Harris-Foulkes estimate = -379.33270108 Ry estimated scf accuracy < 0.00010227 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.9 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.2021 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5280 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3813 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3813 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3813 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 240.6 secs total energy = -379.33267544 Ry Harris-Foulkes estimate = -379.33267725 Ry estimated scf accuracy < 0.00000519 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 = 1.18E-08, avg # of iterations = 4.0 negative rho (up, down): 1.315E-02 1.315E-02 Magnetic moment per site: atom: 1 charge: 11.2020 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5288 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3812 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3812 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3812 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 247.9 secs total energy = -379.33267598 Ry Harris-Foulkes estimate = -379.33267720 Ry estimated scf accuracy < 0.00000493 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.8 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.2026 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5286 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3808 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3808 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3808 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 254.9 secs total energy = -379.33267566 Ry Harris-Foulkes estimate = -379.33267682 Ry estimated scf accuracy < 0.00000169 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 = 3.84E-09, avg # of iterations = 3.3 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 262.2 secs total energy = -379.33267615 Ry Harris-Foulkes estimate = -379.33267655 Ry estimated scf accuracy < 0.00000117 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 = 2.67E-09, avg # of iterations = 2.8 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5288 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 269.1 secs total energy = -379.33267624 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 4.0 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 276.5 secs total energy = -379.33267626 Ry Harris-Foulkes estimate = -379.33267629 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.9 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 283.6 secs total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 5.2 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 291.1 secs total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-13, avg # of iterations = 2.4 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 298.2 secs total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 1.0E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-13, avg # of iterations = 1.5 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 305.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.5343 -21.9017 -21.9017 -21.9017 -6.9564 -5.8076 -5.8076 -4.4530 -4.4530 -4.4530 -4.3024 -4.3024 5.0987 7.0375 7.0375 7.0375 9.4617 9.4617 9.4617 10.0191 10.0191 10.0191 12.6537 12.6537 12.6537 14.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 3303 PWs) bands (ev): -45.5340 -21.9185 -21.9010 -21.9010 -6.8247 -5.7593 -5.7567 -4.4650 -4.4650 -4.4520 -4.3587 -4.2947 4.5699 7.1478 7.1478 7.3563 9.1854 9.1854 9.3994 9.6401 9.9428 9.9428 12.6547 13.1626 13.1626 15.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3373 ( 3346 PWs) bands (ev): -45.5335 -21.9519 -21.8997 -21.8997 -6.5441 -5.6573 -5.6488 -4.4890 -4.4890 -4.4851 -4.4500 -4.2816 3.9316 6.7921 7.4356 7.4356 8.5728 8.5728 9.2804 9.9840 9.9840 10.2533 12.6568 14.0111 14.0111 14.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5059 ( 3362 PWs) bands (ev): -45.5333 -21.9685 -21.8990 -21.8990 -6.3921 -5.6111 -5.5835 -4.5584 -4.5009 -4.5009 -4.4490 -4.2767 3.7131 6.2989 7.7061 7.7061 8.1714 8.1714 9.2235 10.0290 10.0290 11.0658 12.6579 13.7360 14.3978 14.3978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 3295 PWs) bands (ev): -45.5338 -21.9180 -21.9175 -21.9003 -6.6983 -5.7255 -5.7045 -4.4819 -4.4648 -4.4638 -4.3455 -4.3193 4.2403 7.0424 7.2595 7.6201 8.6835 9.0630 9.1909 9.6497 9.7158 9.9890 13.1325 13.1977 13.5115 15.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3373 ( 3326 PWs) bands (ev): -45.5333 -21.9511 -21.9163 -21.8989 -6.4393 -5.6438 -5.5975 -4.5119 -4.4888 -4.4628 -4.3917 -4.3082 3.7398 6.7600 7.4054 7.5490 8.1258 8.5793 9.0966 9.6391 9.6929 10.4262 13.1691 14.0167 14.2029 15.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5059 ( 3340 PWs) bands (ev): -45.5330 -21.9676 -21.9156 -21.8982 -6.3088 -5.5831 -5.5508 -4.5410 -4.5009 -4.4620 -4.4018 -4.3080 3.5472 6.3135 7.6266 7.6997 7.8357 8.1849 9.2690 9.6501 9.6684 10.7365 13.1730 14.3786 14.4035 14.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373 0.3373 ( 3321 PWs) bands (ev): -45.5328 -21.9496 -21.9491 -21.8975 -6.2738 -5.5588 -5.4723 -4.5013 -4.4887 -4.4877 -4.3692 -4.2724 3.3919 6.7696 6.7850 7.8249 7.9540 8.1893 8.4912 9.2154 10.1633 10.2339 13.9936 14.0549 14.6340 15.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373-0.5059 ( 3314 PWs) bands (ev): -45.5325 -21.9657 -21.9485 -21.8968 -6.2225 -5.4575 -5.4153 -4.5132 -4.5008 -4.4879 -4.3777 -4.2290 3.2360 6.3273 6.8197 7.7008 8.1142 8.2272 8.2390 9.1328 9.8968 10.4365 14.0286 14.4151 14.8903 15.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5059-0.5059 ( 3348 PWs) bands (ev): -45.5323 -21.9648 -21.9648 -21.8961 -6.2166 -5.3365 -5.3365 -4.5140 -4.5007 -4.5007 -4.4087 -4.1526 3.0897 6.2143 6.5130 7.8473 7.8473 8.2652 8.2652 8.8994 9.5093 10.6750 14.4209 14.4209 15.1072 15.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 3320 PWs) bands (ev): -45.5335 -21.9175 -21.9168 -21.9168 -6.5735 -5.6825 -5.6825 -4.4870 -4.4870 -4.4572 -4.3241 -4.3241 4.0461 7.0204 7.0204 7.8015 8.4619 8.4619 9.5997 9.5997 9.7287 9.7523 13.4843 13.4987 13.4987 16.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3373 ( 3320 PWs) bands (ev): -45.5330 -21.9502 -21.9157 -21.9154 -6.3244 -5.6377 -5.5837 -4.5158 -4.4773 -4.4395 -4.3505 -4.3020 3.6818 6.7564 6.9344 7.3581 8.0269 8.3704 9.0754 9.7354 9.8407 10.1803 13.3764 14.1263 14.1530 15.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5059 ( 3316 PWs) bands (ev): -45.5328 -21.9667 -21.9149 -21.9147 -6.2042 -5.6148 -5.5224 -4.5220 -4.4703 -4.4166 -4.3724 -4.3057 3.5225 6.3227 6.8678 7.3934 7.9071 8.5854 8.7110 9.7883 9.8437 10.3196 13.2773 14.4598 14.5036 15.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373 0.3373 ( 3329 PWs) bands (ev): -45.5325 -21.9488 -21.9483 -21.9141 -6.1397 -5.5919 -5.5235 -4.4997 -4.4703 -4.3990 -4.3117 -4.2492 3.5169 6.6435 6.7377 6.7969 7.2946 8.0920 9.3086 9.5084 9.8140 10.2427 13.8488 14.0930 14.4657 15.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373-0.5059 ( 3312 PWs) bands (ev): -45.5323 -21.9649 -21.9477 -21.9134 -6.0859 -5.5458 -5.4680 -4.4941 -4.4511 -4.3766 -4.3225 -4.2068 3.4187 6.3253 6.6053 6.7030 7.1693 8.1413 9.0340 9.5260 9.6097 10.4077 13.9337 14.3558 14.7101 16.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5059-0.5059 ( 3304 PWs) bands (ev): -45.5320 -21.9640 -21.9640 -21.9126 -6.0797 -5.4424 -5.4424 -4.4861 -4.4071 -4.3568 -4.3568 -4.1280 3.3414 6.2025 6.5174 6.6975 6.6975 8.1461 8.6799 9.4544 9.4544 10.6628 14.3372 14.3372 14.8866 16.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373 0.3373 ( 3296 PWs) bands (ev): -45.5320 -21.9473 -21.9469 -21.9469 -5.8989 -5.6117 -5.6117 -4.4510 -4.4510 -4.2744 -4.1922 -4.1922 3.7590 6.0993 6.0993 6.7066 7.0149 7.0149 8.4919 10.1711 10.1711 10.3087 13.9435 14.3979 14.3979 16.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373-0.5059 ( 3316 PWs) bands (ev): -45.5318 -21.9633 -21.9463 -21.9461 -5.8347 -5.6507 -5.5578 -4.4441 -4.4246 -4.1894 -4.1834 -4.1342 3.8559 5.8261 6.0472 6.2909 6.9062 6.9921 7.8416 10.2332 10.2799 10.4428 14.2078 14.4185 14.6599 16.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373-0.5059-0.5059 ( 3316 PWs) bands (ev): -45.5315 -21.9625 -21.9625 -21.9455 -5.8003 -5.5972 -5.5972 -4.4303 -4.4040 -4.1230 -4.1230 -4.0632 4.1010 5.7545 5.7545 6.1381 6.5262 6.9495 6.9997 10.3656 10.3656 10.6385 14.5050 14.5050 14.7648 17.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5059-0.5059-0.5059 ( 3328 PWs) bands (ev): -45.5313 -21.9617 -21.9617 -21.9617 -5.6594 -5.6594 -5.6594 -4.4025 -4.4025 -4.0196 -4.0196 -4.0196 5.3010 5.4123 5.4123 5.4123 5.9989 6.5306 6.5306 10.6263 10.6263 10.6263 14.7359 14.7359 14.7359 17.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.5343 -21.9017 -21.9017 -21.9017 -6.9564 -5.8076 -5.8076 -4.4530 -4.4530 -4.4530 -4.3024 -4.3024 5.0987 7.0375 7.0375 7.0375 9.4617 9.4617 9.4617 10.0191 10.0191 10.0191 12.6537 12.6537 12.6537 14.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 3303 PWs) bands (ev): -45.5340 -21.9185 -21.9010 -21.9010 -6.8247 -5.7593 -5.7567 -4.4650 -4.4650 -4.4520 -4.3587 -4.2947 4.5699 7.1478 7.1478 7.3563 9.1854 9.1854 9.3994 9.6401 9.9428 9.9428 12.6547 13.1626 13.1626 15.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3373 ( 3346 PWs) bands (ev): -45.5335 -21.9519 -21.8997 -21.8997 -6.5441 -5.6573 -5.6488 -4.4890 -4.4890 -4.4851 -4.4500 -4.2816 3.9316 6.7921 7.4356 7.4356 8.5728 8.5728 9.2804 9.9840 9.9840 10.2533 12.6568 14.0111 14.0111 14.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5059 ( 3362 PWs) bands (ev): -45.5333 -21.9685 -21.8990 -21.8990 -6.3921 -5.6111 -5.5835 -4.5584 -4.5009 -4.5009 -4.4490 -4.2767 3.7131 6.2989 7.7061 7.7061 8.1714 8.1714 9.2235 10.0290 10.0290 11.0658 12.6579 13.7360 14.3978 14.3978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 3295 PWs) bands (ev): -45.5338 -21.9180 -21.9175 -21.9003 -6.6983 -5.7255 -5.7045 -4.4819 -4.4648 -4.4638 -4.3455 -4.3193 4.2403 7.0424 7.2595 7.6201 8.6835 9.0630 9.1909 9.6497 9.7158 9.9890 13.1325 13.1977 13.5115 15.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3373 ( 3326 PWs) bands (ev): -45.5333 -21.9511 -21.9163 -21.8989 -6.4393 -5.6438 -5.5975 -4.5119 -4.4888 -4.4628 -4.3917 -4.3082 3.7398 6.7600 7.4054 7.5490 8.1258 8.5793 9.0966 9.6391 9.6929 10.4262 13.1691 14.0167 14.2029 15.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5059 ( 3340 PWs) bands (ev): -45.5330 -21.9676 -21.9156 -21.8982 -6.3088 -5.5831 -5.5508 -4.5410 -4.5009 -4.4620 -4.4018 -4.3080 3.5472 6.3135 7.6266 7.6997 7.8357 8.1849 9.2690 9.6501 9.6684 10.7365 13.1730 14.3786 14.4035 14.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373 0.3373 ( 3321 PWs) bands (ev): -45.5328 -21.9496 -21.9491 -21.8975 -6.2738 -5.5588 -5.4723 -4.5013 -4.4887 -4.4877 -4.3692 -4.2724 3.3919 6.7696 6.7850 7.8249 7.9540 8.1893 8.4912 9.2154 10.1633 10.2339 13.9936 14.0549 14.6340 15.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373-0.5059 ( 3314 PWs) bands (ev): -45.5325 -21.9657 -21.9485 -21.8968 -6.2225 -5.4575 -5.4153 -4.5132 -4.5008 -4.4879 -4.3777 -4.2290 3.2360 6.3273 6.8197 7.7008 8.1142 8.2272 8.2390 9.1328 9.8968 10.4365 14.0286 14.4151 14.8903 15.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5059-0.5059 ( 3348 PWs) bands (ev): -45.5323 -21.9648 -21.9648 -21.8961 -6.2166 -5.3365 -5.3365 -4.5140 -4.5007 -4.5007 -4.4087 -4.1526 3.0897 6.2143 6.5130 7.8473 7.8473 8.2652 8.2652 8.8994 9.5093 10.6750 14.4209 14.4209 15.1072 15.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 3320 PWs) bands (ev): -45.5335 -21.9175 -21.9168 -21.9168 -6.5735 -5.6825 -5.6825 -4.4870 -4.4870 -4.4572 -4.3241 -4.3241 4.0461 7.0204 7.0204 7.8015 8.4619 8.4619 9.5997 9.5997 9.7287 9.7523 13.4843 13.4987 13.4987 16.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3373 ( 3320 PWs) bands (ev): -45.5330 -21.9502 -21.9157 -21.9154 -6.3244 -5.6377 -5.5837 -4.5158 -4.4773 -4.4395 -4.3505 -4.3020 3.6818 6.7564 6.9344 7.3581 8.0269 8.3704 9.0754 9.7354 9.8407 10.1803 13.3764 14.1263 14.1530 15.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5059 ( 3316 PWs) bands (ev): -45.5328 -21.9667 -21.9149 -21.9147 -6.2042 -5.6148 -5.5224 -4.5220 -4.4703 -4.4166 -4.3724 -4.3057 3.5225 6.3227 6.8678 7.3934 7.9071 8.5854 8.7110 9.7883 9.8437 10.3196 13.2773 14.4598 14.5036 15.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373 0.3373 ( 3329 PWs) bands (ev): -45.5325 -21.9488 -21.9483 -21.9141 -6.1397 -5.5919 -5.5235 -4.4997 -4.4703 -4.3990 -4.3117 -4.2492 3.5169 6.6435 6.7377 6.7969 7.2946 8.0920 9.3086 9.5084 9.8140 10.2427 13.8488 14.0930 14.4657 15.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373-0.5059 ( 3312 PWs) bands (ev): -45.5323 -21.9649 -21.9477 -21.9134 -6.0859 -5.5458 -5.4680 -4.4941 -4.4511 -4.3766 -4.3225 -4.2068 3.4187 6.3253 6.6053 6.7030 7.1693 8.1413 9.0340 9.5260 9.6097 10.4077 13.9337 14.3558 14.7101 16.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5059-0.5059 ( 3304 PWs) bands (ev): -45.5320 -21.9640 -21.9640 -21.9126 -6.0797 -5.4424 -5.4424 -4.4861 -4.4071 -4.3568 -4.3568 -4.1280 3.3414 6.2025 6.5174 6.6975 6.6975 8.1461 8.6799 9.4544 9.4544 10.6628 14.3372 14.3372 14.8866 16.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373 0.3373 ( 3296 PWs) bands (ev): -45.5320 -21.9473 -21.9469 -21.9469 -5.8989 -5.6117 -5.6117 -4.4510 -4.4510 -4.2744 -4.1922 -4.1922 3.7590 6.0993 6.0993 6.7066 7.0149 7.0149 8.4919 10.1711 10.1711 10.3087 13.9435 14.3979 14.3979 16.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373-0.5059 ( 3316 PWs) bands (ev): -45.5318 -21.9633 -21.9463 -21.9461 -5.8347 -5.6507 -5.5578 -4.4441 -4.4246 -4.1894 -4.1834 -4.1342 3.8559 5.8261 6.0472 6.2909 6.9062 6.9921 7.8416 10.2332 10.2799 10.4428 14.2078 14.4185 14.6599 16.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373-0.5059-0.5059 ( 3316 PWs) bands (ev): -45.5315 -21.9625 -21.9625 -21.9455 -5.8003 -5.5972 -5.5972 -4.4303 -4.4040 -4.1230 -4.1230 -4.0632 4.1010 5.7545 5.7545 6.1381 6.5262 6.9495 6.9997 10.3656 10.3656 10.6385 14.5050 14.5050 14.7648 17.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5059-0.5059-0.5059 ( 3328 PWs) bands (ev): -45.5313 -21.9617 -21.9617 -21.9617 -5.6594 -5.6594 -5.6594 -4.4025 -4.4025 -4.0196 -4.0196 -4.0196 5.3010 5.4123 5.4123 5.4123 5.9989 6.5306 6.5306 10.6263 10.6263 10.6263 14.7359 14.7359 14.7359 17.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8212 ev ! total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -75.81271525 Ry hartree contribution = 68.02583185 Ry xc contribution = -101.74724252 Ry ewald contribution = -269.79855021 Ry smearing contrib. (-TS) = -0.00000015 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.312E-02 1.312E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.312E-02 1.312E-02 total stress (Ry/bohr**3) (kbar) P= -7.62 -0.00005183 0.00000000 0.00000000 -7.62 0.00 0.00 0.00000000 -0.00005183 0.00000000 0.00 -7.62 0.00 0.00000000 0.00000000 -0.00005183 0.00 0.00 -7.62 kinetic stress (kbar) 22491.45 0.00 0.00 0.00 22491.45 0.00 0.00 0.00 22491.45 local stress (kbar) 1781.46 -0.00 -0.00 -0.00 1781.46 -0.00 -0.00 -0.00 1781.46 nonloc. stress (kbar) 7530.72 0.00 0.00 0.00 7530.72 0.00 0.00 0.00 7530.72 hartree stress (kbar) 8171.20 0.00 0.00 0.00 8171.20 -0.00 0.00 -0.00 8171.20 exc-cor stress (kbar) 11012.14 0.00 -0.00 0.00 11012.14 -0.00 -0.00 -0.00 11012.14 corecor stress (kbar) -18586.65 -0.00 0.00 -0.00 -18586.65 0.00 0.00 0.00 -18586.65 ewald stress (kbar) -32407.94 -0.00 0.00 -0.00 -32407.94 0.00 0.00 0.00 -32407.94 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 = -379.3287732175 Ry enthalpy new = -379.3326762733 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0058031677 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 406.46406 a.u.^3 ( 60.23176 Ang^3 ) CELL_PARAMETERS (angstrom) 3.919901742 0.000000000 0.000000000 0.000000000 3.919901742 0.000000000 0.000000000 0.000000000 3.919901742 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.959950871 1.959950871 1.959950871 O 1.959950871 1.959950871 0.000000000 O 1.959950871 0.000000000 1.959950871 O 0.000000000 1.959950871 1.959950871 Writing output data file aiida.save Check: negative starting charge=(component1): -0.027527 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge=(component1): -0.027523 negative rho (up, down): 1.306E-02 1.306E-02 extrapolated charge 43.81422, renormalised to 44.00000 total cpu time spent up to now is 370.4 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.1957 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5583 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3825 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3825 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3825 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 378.1 secs total energy = -379.32933456 Ry Harris-Foulkes estimate = -379.60718458 Ry estimated scf accuracy < 0.00242522 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 4.7 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1982 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5317 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3839 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3839 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3839 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 385.9 secs total energy = -379.33183321 Ry Harris-Foulkes estimate = -379.33576679 Ry estimated scf accuracy < 0.01091220 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 3.5 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1984 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5319 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3799 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3799 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3799 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 393.2 secs total energy = -379.33285869 Ry Harris-Foulkes estimate = -379.33315008 Ry estimated scf accuracy < 0.00123931 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-06, avg # of iterations = 1.9 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1974 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3787 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3787 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3787 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 400.1 secs total energy = -379.33277642 Ry Harris-Foulkes estimate = -379.33292784 Ry estimated scf accuracy < 0.00061839 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.1 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1968 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5256 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3777 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3777 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3777 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 406.9 secs total energy = -379.33271568 Ry Harris-Foulkes estimate = -379.33279777 Ry estimated scf accuracy < 0.00025186 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.9 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5246 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3775 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3775 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3775 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 413.8 secs total energy = -379.33272070 Ry Harris-Foulkes estimate = -379.33273215 Ry estimated scf accuracy < 0.00005414 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.2 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5238 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 420.7 secs total energy = -379.33271802 Ry Harris-Foulkes estimate = -379.33272421 Ry estimated scf accuracy < 0.00001869 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-08, avg # of iterations = 2.2 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1962 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 427.6 secs total energy = -379.33271831 Ry Harris-Foulkes estimate = -379.33271950 Ry estimated scf accuracy < 0.00000368 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 3.5 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1962 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 434.7 secs total energy = -379.33271897 Ry Harris-Foulkes estimate = -379.33271897 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.4 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1962 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5232 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 441.6 secs total energy = -379.33271855 Ry Harris-Foulkes estimate = -379.33271899 Ry estimated scf accuracy < 0.00000081 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 = 1.81E-09, avg # of iterations = 3.0 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5231 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 448.8 secs total energy = -379.33271879 Ry Harris-Foulkes estimate = -379.33271875 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 2.5 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5230 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 455.8 secs total energy = -379.33271897 Ry Harris-Foulkes estimate = -379.33271880 Ry estimated scf accuracy < 0.00000026 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 = 3.13E-10, avg # of iterations = 2.4 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5228 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 463.0 secs total energy = -379.33271927 Ry Harris-Foulkes estimate = -379.33271900 Ry estimated scf accuracy < 0.00000080 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 = 3.13E-10, avg # of iterations = 2.9 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5228 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 470.1 secs total energy = -379.33271922 Ry Harris-Foulkes estimate = -379.33271930 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5230 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 476.9 secs total energy = -379.33271885 Ry Harris-Foulkes estimate = -379.33271922 Ry estimated scf accuracy < 0.00000148 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 4.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5230 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 484.3 secs total energy = -379.33271886 Ry Harris-Foulkes estimate = -379.33271889 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5231 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 491.1 secs total energy = -379.33271881 Ry Harris-Foulkes estimate = -379.33271886 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 497.9 secs total energy = -379.33271865 Ry Harris-Foulkes estimate = -379.33271881 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 505.2 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271870 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-12, avg # of iterations = 2.7 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 512.3 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-12, avg # of iterations = 2.8 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 519.3 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-13, avg # of iterations = 4.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 526.6 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 9.2E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-13, avg # of iterations = 2.5 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 533.6 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 3.0E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.2 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 540.6 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 2.4E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 547.5 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 1.2E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 554.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4490 -21.8197 -21.8197 -21.8197 -6.9110 -5.7533 -5.7533 -4.3750 -4.3750 -4.3750 -4.2246 -4.2246 5.1804 7.0918 7.0918 7.0918 9.5204 9.5204 9.5204 10.0879 10.0879 10.0879 12.7305 12.7305 12.7305 15.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4487 -21.8369 -21.8190 -21.8190 -6.7782 -5.7047 -5.7013 -4.3873 -4.3873 -4.3740 -4.2813 -4.2166 4.6412 7.2023 7.2023 7.4197 9.2440 9.2440 9.4581 9.7069 10.0106 10.0106 12.7315 13.2427 13.2427 15.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3346 PWs) bands (ev): -45.4482 -21.8710 -21.8176 -21.8176 -6.4952 -5.5997 -5.5938 -4.4118 -4.4118 -4.4086 -4.3720 -4.2029 3.9957 6.8500 7.4895 7.4895 8.6322 8.6322 9.3393 10.0509 10.0509 10.3287 12.7334 14.0972 14.0972 14.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4479 -21.8879 -21.8169 -21.8169 -6.3421 -5.5522 -5.5284 -4.4822 -4.4239 -4.4239 -4.3710 -4.1976 3.7758 6.3517 7.7564 7.7564 8.2345 8.2345 9.2824 10.0959 10.0959 11.1487 12.7343 13.8191 14.4868 14.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4484 -21.8364 -21.8359 -21.8183 -6.6506 -5.6702 -5.6485 -4.4046 -4.3871 -4.3860 -4.2678 -4.2413 4.3069 7.0971 7.3143 7.6867 8.7413 9.1203 9.2535 9.7102 9.7836 10.0574 13.2124 13.2780 13.5941 15.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3326 PWs) bands (ev): -45.4479 -21.8701 -21.8346 -21.8168 -6.3893 -5.5877 -5.5396 -4.4352 -4.4115 -4.3850 -4.3141 -4.2297 3.8007 6.8160 7.4638 7.6038 8.1828 8.6374 9.1593 9.7055 9.7541 10.5017 13.2492 14.1028 14.2904 15.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4477 -21.8870 -21.8338 -21.8161 -6.2578 -5.5270 -5.4914 -4.4645 -4.4239 -4.3843 -4.3243 -4.2291 3.6065 6.3664 7.6789 7.7606 7.8870 8.2469 9.3315 9.7113 9.7344 10.8176 13.2530 14.4645 14.4927 14.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3321 PWs) bands (ev): -45.4474 -21.8686 -21.8681 -21.8154 -6.2222 -5.5007 -5.4129 -4.4244 -4.4115 -4.4104 -4.2907 -4.1940 3.4476 6.8227 6.8444 7.8809 8.0106 8.2448 8.5468 9.2827 10.2411 10.2980 14.0796 14.1414 14.7244 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5066 ( 3314 PWs) bands (ev): -45.4471 -21.8851 -21.8674 -21.8147 -6.1705 -5.3983 -5.3547 -4.4364 -4.4238 -4.4107 -4.2991 -4.1502 3.2896 6.3815 6.8750 7.7546 8.1678 8.2857 8.2945 9.1997 9.9749 10.5031 14.1149 14.5044 14.9827 15.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4469 -21.8841 -21.8841 -21.8139 -6.1645 -5.2752 -5.2752 -4.4371 -4.4238 -4.4238 -4.3300 -4.0730 3.1410 6.2701 6.5640 7.9002 7.9002 8.3201 8.3201 8.9688 9.5897 10.7420 14.5102 14.5102 15.2013 16.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4482 -21.8358 -21.8351 -21.8351 -6.5245 -5.6264 -5.6264 -4.4097 -4.4097 -4.3796 -4.2461 -4.2461 4.1103 7.0735 7.0735 7.8702 8.5207 8.5207 9.6624 9.6624 9.7890 9.8225 13.5669 13.5811 13.5811 16.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3320 PWs) bands (ev): -45.4477 -21.8693 -21.8340 -21.8337 -6.2730 -5.5811 -5.5252 -4.4389 -4.3999 -4.3620 -4.2727 -4.2234 3.7415 6.8119 6.9834 7.4154 8.0879 8.4324 9.1372 9.7982 9.9023 10.2554 13.4580 14.2129 14.2401 15.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4474 -21.8861 -21.8332 -21.8330 -6.1519 -5.5580 -5.4625 -4.4452 -4.3928 -4.3391 -4.2950 -4.2268 3.5806 6.3758 6.9148 7.4494 7.9695 8.6488 8.7704 9.8514 9.9053 10.3978 13.3581 14.5486 14.5934 15.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3329 PWs) bands (ev): -45.4471 -21.8678 -21.8673 -21.8323 -6.0864 -5.5334 -5.4640 -4.4226 -4.3928 -4.3213 -4.2333 -4.1707 3.5732 6.6937 6.7863 6.8560 7.3474 8.1563 9.3772 9.5694 9.8834 10.3067 13.9330 14.1796 14.5544 15.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5066 ( 3312 PWs) bands (ev): -45.4469 -21.8842 -21.8667 -21.8316 -6.0320 -5.4865 -5.4072 -4.4169 -4.3733 -4.2990 -4.2439 -4.1279 3.4730 6.3797 6.6519 6.7551 7.2224 8.2058 9.1044 9.5918 9.6713 10.4729 14.0190 14.4438 14.8007 16.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4466 -21.8833 -21.8833 -21.8308 -6.0256 -5.3811 -5.3811 -4.4088 -4.3284 -4.2792 -4.2792 -4.0483 3.3935 6.2584 6.5684 6.7446 6.7446 8.2110 8.7548 9.5150 9.5150 10.7296 14.4255 14.4255 14.9782 16.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3296 PWs) bands (ev): -45.4466 -21.8662 -21.8658 -21.8658 -5.8421 -5.5522 -5.5522 -4.3731 -4.3731 -4.1959 -4.1133 -4.1133 3.8157 6.1431 6.1431 6.7684 7.0698 7.0698 8.5632 10.2356 10.2356 10.3727 14.0279 14.4866 14.4866 16.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5066 ( 3316 PWs) bands (ev): -45.4464 -21.8826 -21.8652 -21.8650 -5.7770 -5.5913 -5.4969 -4.3660 -4.3462 -4.1105 -4.1042 -4.0550 3.9115 5.8681 6.0913 6.3466 6.9628 7.0472 7.9104 10.2975 10.3449 10.5078 14.2950 14.5067 14.7506 16.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4461 -21.8818 -21.8818 -21.8644 -5.7420 -5.5363 -5.5363 -4.3520 -4.3252 -4.0436 -4.0436 -3.9831 4.1558 5.7964 5.7964 6.1952 6.5773 7.0052 7.0654 10.4305 10.4305 10.7048 14.5945 14.5945 14.8560 17.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4459 -21.8810 -21.8810 -21.8810 -5.5989 -5.5989 -5.5989 -4.3236 -4.3236 -3.9392 -3.9392 -3.9392 5.3791 5.4521 5.4521 5.4521 6.0565 6.5818 6.5818 10.6925 10.6925 10.6925 14.8271 14.8271 14.8271 17.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4490 -21.8197 -21.8197 -21.8197 -6.9110 -5.7533 -5.7533 -4.3750 -4.3750 -4.3750 -4.2246 -4.2246 5.1804 7.0918 7.0918 7.0918 9.5204 9.5204 9.5204 10.0879 10.0879 10.0879 12.7305 12.7305 12.7305 15.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4487 -21.8369 -21.8190 -21.8190 -6.7782 -5.7047 -5.7013 -4.3873 -4.3873 -4.3740 -4.2813 -4.2166 4.6412 7.2023 7.2023 7.4197 9.2440 9.2440 9.4581 9.7069 10.0106 10.0106 12.7315 13.2427 13.2427 15.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3346 PWs) bands (ev): -45.4482 -21.8710 -21.8176 -21.8176 -6.4952 -5.5997 -5.5938 -4.4118 -4.4118 -4.4086 -4.3720 -4.2029 3.9957 6.8500 7.4895 7.4895 8.6322 8.6322 9.3393 10.0509 10.0509 10.3287 12.7334 14.0972 14.0972 14.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4479 -21.8879 -21.8169 -21.8169 -6.3421 -5.5522 -5.5284 -4.4822 -4.4239 -4.4239 -4.3710 -4.1976 3.7758 6.3517 7.7564 7.7564 8.2345 8.2345 9.2824 10.0959 10.0959 11.1487 12.7343 13.8191 14.4868 14.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4484 -21.8364 -21.8359 -21.8183 -6.6506 -5.6702 -5.6485 -4.4046 -4.3871 -4.3860 -4.2678 -4.2413 4.3069 7.0971 7.3143 7.6867 8.7413 9.1203 9.2535 9.7102 9.7836 10.0574 13.2124 13.2780 13.5941 15.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3326 PWs) bands (ev): -45.4479 -21.8701 -21.8346 -21.8168 -6.3893 -5.5877 -5.5396 -4.4352 -4.4115 -4.3850 -4.3141 -4.2297 3.8007 6.8160 7.4638 7.6038 8.1828 8.6374 9.1593 9.7055 9.7541 10.5017 13.2492 14.1028 14.2904 15.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4477 -21.8870 -21.8338 -21.8161 -6.2578 -5.5270 -5.4914 -4.4645 -4.4239 -4.3843 -4.3243 -4.2291 3.6065 6.3664 7.6789 7.7606 7.8870 8.2469 9.3315 9.7113 9.7344 10.8176 13.2530 14.4645 14.4927 14.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3321 PWs) bands (ev): -45.4474 -21.8686 -21.8681 -21.8154 -6.2222 -5.5007 -5.4129 -4.4244 -4.4115 -4.4104 -4.2907 -4.1940 3.4476 6.8227 6.8444 7.8809 8.0106 8.2448 8.5468 9.2827 10.2411 10.2980 14.0796 14.1414 14.7244 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5066 ( 3314 PWs) bands (ev): -45.4471 -21.8851 -21.8674 -21.8147 -6.1705 -5.3983 -5.3547 -4.4364 -4.4238 -4.4107 -4.2991 -4.1502 3.2896 6.3815 6.8750 7.7546 8.1678 8.2857 8.2945 9.1997 9.9749 10.5031 14.1149 14.5044 14.9827 15.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4469 -21.8841 -21.8841 -21.8139 -6.1645 -5.2752 -5.2752 -4.4371 -4.4238 -4.4238 -4.3300 -4.0730 3.1410 6.2701 6.5640 7.9002 7.9002 8.3201 8.3201 8.9688 9.5897 10.7420 14.5102 14.5102 15.2013 16.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4482 -21.8358 -21.8351 -21.8351 -6.5245 -5.6264 -5.6264 -4.4097 -4.4097 -4.3796 -4.2461 -4.2461 4.1103 7.0735 7.0735 7.8702 8.5207 8.5207 9.6624 9.6624 9.7890 9.8225 13.5669 13.5811 13.5811 16.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3320 PWs) bands (ev): -45.4477 -21.8693 -21.8340 -21.8337 -6.2730 -5.5811 -5.5252 -4.4389 -4.3999 -4.3620 -4.2727 -4.2234 3.7415 6.8119 6.9834 7.4154 8.0879 8.4324 9.1372 9.7982 9.9023 10.2554 13.4580 14.2129 14.2401 15.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4474 -21.8861 -21.8332 -21.8330 -6.1519 -5.5580 -5.4625 -4.4452 -4.3928 -4.3391 -4.2950 -4.2268 3.5806 6.3758 6.9148 7.4494 7.9695 8.6488 8.7704 9.8514 9.9053 10.3978 13.3581 14.5486 14.5934 15.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3329 PWs) bands (ev): -45.4471 -21.8678 -21.8673 -21.8323 -6.0864 -5.5334 -5.4640 -4.4226 -4.3928 -4.3213 -4.2333 -4.1707 3.5732 6.6937 6.7863 6.8560 7.3474 8.1563 9.3772 9.5694 9.8834 10.3067 13.9330 14.1796 14.5544 15.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5066 ( 3312 PWs) bands (ev): -45.4469 -21.8842 -21.8667 -21.8316 -6.0320 -5.4865 -5.4072 -4.4169 -4.3733 -4.2990 -4.2439 -4.1279 3.4730 6.3797 6.6519 6.7551 7.2224 8.2058 9.1044 9.5918 9.6713 10.4729 14.0190 14.4438 14.8007 16.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4466 -21.8833 -21.8833 -21.8308 -6.0256 -5.3811 -5.3811 -4.4088 -4.3284 -4.2792 -4.2792 -4.0483 3.3935 6.2584 6.5684 6.7446 6.7446 8.2110 8.7548 9.5150 9.5150 10.7296 14.4255 14.4255 14.9782 16.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3296 PWs) bands (ev): -45.4466 -21.8662 -21.8658 -21.8658 -5.8421 -5.5522 -5.5522 -4.3731 -4.3731 -4.1959 -4.1133 -4.1133 3.8157 6.1431 6.1431 6.7684 7.0698 7.0698 8.5632 10.2356 10.2356 10.3727 14.0279 14.4866 14.4866 16.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5066 ( 3316 PWs) bands (ev): -45.4464 -21.8826 -21.8652 -21.8650 -5.7770 -5.5913 -5.4969 -4.3660 -4.3462 -4.1105 -4.1042 -4.0550 3.9115 5.8681 6.0913 6.3466 6.9628 7.0472 7.9104 10.2975 10.3449 10.5078 14.2950 14.5067 14.7506 16.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4461 -21.8818 -21.8818 -21.8644 -5.7420 -5.5363 -5.5363 -4.3520 -4.3252 -4.0436 -4.0436 -3.9831 4.1558 5.7964 5.7964 6.1952 6.5773 7.0052 7.0654 10.4305 10.4305 10.7048 14.5945 14.5945 14.8560 17.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4459 -21.8810 -21.8810 -21.8810 -5.5989 -5.5989 -5.5989 -4.3236 -4.3236 -3.9392 -3.9392 -3.9392 5.3791 5.4521 5.4521 5.4521 6.0565 6.5818 6.5818 10.6925 10.6925 10.6925 14.8271 14.8271 14.8271 17.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9008 ev ! total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 2.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -75.24493313 Ry hartree contribution = 67.86155617 Ry xc contribution = -101.76277362 Ry ewald contribution = -270.18656796 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 26 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= 0.55 0.00000371 0.00000000 0.00000000 0.55 0.00 0.00 0.00000000 0.00000371 0.00000000 0.00 0.55 0.00 0.00000000 0.00000000 0.00000371 0.00 0.00 0.55 kinetic stress (kbar) 22597.73 0.00 0.00 0.00 22597.73 0.00 0.00 0.00 22597.73 local stress (kbar) 1855.42 -0.00 -0.00 -0.00 1855.42 -0.00 -0.00 -0.00 1855.42 nonloc. stress (kbar) 7564.48 0.00 0.00 0.00 7564.48 0.00 0.00 0.00 7564.48 hartree stress (kbar) 8186.68 0.00 -0.00 0.00 8186.68 0.00 -0.00 0.00 8186.68 exc-cor stress (kbar) 11058.09 0.00 0.00 0.00 11058.09 0.00 0.00 0.00 11058.09 corecor stress (kbar) -18667.08 -0.00 -0.00 -0.00 -18667.08 -0.00 -0.00 -0.00 -18667.08 ewald stress (kbar) -32594.77 0.00 0.00 0.00 -32594.77 0.00 0.00 0.00 -32594.77 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 = 3 number of bfgs steps = 2 enthalpy old = -379.3326762733 Ry enthalpy new = -379.3327186947 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003860317 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 406.58081 a.u.^3 ( 60.24906 Ang^3 ) CELL_PARAMETERS (angstrom) 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.960138512 1.960138512 1.960138512 O 1.960138512 1.960138512 0.000000000 O 1.960138512 -0.000000000 1.960138512 O 0.000000000 1.960138512 1.960138512 Writing output data file aiida.save Check: negative starting charge=(component1): -0.027523 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge=(component1): -0.027523 negative rho (up, down): 1.314E-02 1.314E-02 extrapolated charge 44.01235, renormalised to 44.00000 total cpu time spent up to now is 618.4 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.0 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5215 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3767 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 629.5 secs total energy = -379.33270487 Ry Harris-Foulkes estimate = -379.31449746 Ry estimated scf accuracy < 0.00000989 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5232 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3767 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 637.0 secs total energy = -379.33271513 Ry Harris-Foulkes estimate = -379.33273115 Ry estimated scf accuracy < 0.00004465 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5231 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 644.2 secs total energy = -379.33271943 Ry Harris-Foulkes estimate = -379.33272074 Ry estimated scf accuracy < 0.00000548 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 651.0 secs total energy = -379.33271918 Ry Harris-Foulkes estimate = -379.33271978 Ry estimated scf accuracy < 0.00000251 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 1.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 657.8 secs total energy = -379.33271885 Ry Harris-Foulkes estimate = -379.33271927 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 664.7 secs total energy = -379.33271893 Ry Harris-Foulkes estimate = -379.33271895 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 671.7 secs total energy = -379.33271890 Ry Harris-Foulkes estimate = -379.33271893 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 678.6 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 9.1E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 3.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 685.8 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-13, avg # of iterations = 4.6 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 693.3 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 2.3E-10 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 = 3.63E-13, avg # of iterations = 2.8 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 700.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 1.8E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-13, avg # of iterations = 2.6 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 707.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 7.7E-11 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 = 1.75E-13, avg # of iterations = 1.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 714.2 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.8E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 721.0 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.9E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 727.8 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 9.1E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 734.6 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.9E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 741.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.5E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 748.3 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 7.8E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 4.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 755.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 9.0E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 762.3 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 3.6E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 769.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4547 -21.8251 -21.8251 -21.8251 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5165 9.5165 9.5165 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4544 -21.8423 -21.8244 -21.8244 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7263 13.2374 13.2374 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3346 PWs) bands (ev): -45.4539 -21.8764 -21.8230 -21.8230 -6.4985 -5.6035 -5.5975 -4.4169 -4.4169 -4.4137 -4.3772 -4.2082 3.9915 6.8461 7.4859 7.4859 8.6283 8.6283 9.3353 10.0464 10.0464 10.3236 12.7283 14.0915 14.0915 14.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3454 -5.5561 -5.5320 -4.4873 -4.4290 -4.4290 -4.3762 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1432 12.7292 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4541 -21.8418 -21.8413 -21.8237 -6.6537 -5.6739 -5.6522 -4.4098 -4.3923 -4.3912 -4.2730 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1164 9.2493 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3326 PWs) bands (ev): -45.4536 -21.8755 -21.8400 -21.8223 -6.3927 -5.5914 -5.5435 -4.4403 -4.4167 -4.3902 -4.3193 -4.2349 3.7966 6.8122 7.4599 7.6001 8.1790 8.6335 9.1551 9.7011 9.7500 10.4966 13.2439 14.0971 14.2845 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4534 -21.8923 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3895 -4.3295 -4.2344 3.6025 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2477 14.4588 14.4867 14.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3321 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2256 -5.5045 -5.4168 -4.4295 -4.4166 -4.4156 -4.2960 -4.1992 3.4439 6.8192 6.8404 7.8772 8.0068 8.2411 8.5431 9.2782 10.2359 10.2937 14.0738 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3314 PWs) bands (ev): -45.4528 -21.8904 -21.8729 -21.8201 -6.1739 -5.4022 -5.3587 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1091 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1679 -5.2793 -5.2793 -4.4423 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2663 6.5606 7.8967 7.8967 8.3164 8.3164 8.9642 9.5844 10.7375 14.5043 14.5043 15.1950 16.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4539 -21.8412 -21.8406 -21.8406 -6.5277 -5.6301 -5.6301 -4.4149 -4.4149 -4.3847 -4.2513 -4.2513 4.1060 7.0699 7.0699 7.8656 8.5168 8.5168 9.6582 9.6582 9.7850 9.8178 13.5614 13.5756 13.5756 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3320 PWs) bands (ev): -45.4534 -21.8747 -21.8394 -21.8391 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7375 6.8082 6.9802 7.4116 8.0838 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4531 -21.8914 -21.8386 -21.8384 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3002 -4.2321 3.5767 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3527 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3329 PWs) bands (ev): -45.4528 -21.8732 -21.8727 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8520 7.3439 8.1520 9.3727 9.5653 9.8788 10.3024 13.9274 14.1738 14.5485 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3312 PWs) bands (ev): -45.4526 -21.8896 -21.8721 -21.8370 -6.0356 -5.4904 -5.4113 -4.4221 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4523 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2066 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3296 PWs) bands (ev): -45.4523 -21.8716 -21.8712 -21.8712 -5.8459 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8119 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0222 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3316 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8704 -5.7809 -5.5952 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9058 10.2932 10.3406 10.5034 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8499 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3289 -4.3289 -3.9446 -3.9446 -3.9446 5.3739 5.4494 5.4494 5.4494 6.0526 6.5783 6.5783 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4547 -21.8251 -21.8251 -21.8251 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5165 9.5165 9.5165 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4544 -21.8423 -21.8244 -21.8244 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7263 13.2374 13.2374 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3346 PWs) bands (ev): -45.4539 -21.8764 -21.8230 -21.8230 -6.4985 -5.6035 -5.5975 -4.4169 -4.4169 -4.4137 -4.3772 -4.2082 3.9915 6.8461 7.4859 7.4859 8.6283 8.6283 9.3353 10.0464 10.0464 10.3236 12.7283 14.0915 14.0915 14.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3454 -5.5561 -5.5320 -4.4873 -4.4290 -4.4290 -4.3762 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1432 12.7292 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4541 -21.8418 -21.8413 -21.8237 -6.6537 -5.6739 -5.6522 -4.4098 -4.3923 -4.3912 -4.2730 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1164 9.2493 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3326 PWs) bands (ev): -45.4536 -21.8755 -21.8400 -21.8223 -6.3927 -5.5914 -5.5435 -4.4403 -4.4167 -4.3902 -4.3193 -4.2349 3.7966 6.8122 7.4599 7.6001 8.1790 8.6335 9.1551 9.7011 9.7500 10.4966 13.2439 14.0971 14.2845 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4534 -21.8923 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3895 -4.3295 -4.2344 3.6025 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2477 14.4588 14.4867 14.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3321 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2256 -5.5045 -5.4168 -4.4295 -4.4166 -4.4156 -4.2960 -4.1992 3.4439 6.8192 6.8404 7.8772 8.0068 8.2411 8.5431 9.2782 10.2359 10.2937 14.0738 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3314 PWs) bands (ev): -45.4528 -21.8904 -21.8729 -21.8201 -6.1739 -5.4022 -5.3587 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1091 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1679 -5.2793 -5.2793 -4.4423 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2663 6.5606 7.8967 7.8967 8.3164 8.3164 8.9642 9.5844 10.7375 14.5043 14.5043 15.1950 16.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4539 -21.8412 -21.8406 -21.8406 -6.5277 -5.6301 -5.6301 -4.4149 -4.4149 -4.3847 -4.2513 -4.2513 4.1060 7.0699 7.0699 7.8656 8.5168 8.5168 9.6582 9.6582 9.7850 9.8178 13.5614 13.5756 13.5756 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3320 PWs) bands (ev): -45.4534 -21.8747 -21.8394 -21.8391 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7375 6.8082 6.9802 7.4116 8.0838 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4531 -21.8914 -21.8386 -21.8384 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3002 -4.2321 3.5767 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3527 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3329 PWs) bands (ev): -45.4528 -21.8732 -21.8727 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8520 7.3439 8.1520 9.3727 9.5653 9.8788 10.3024 13.9274 14.1738 14.5485 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3312 PWs) bands (ev): -45.4526 -21.8896 -21.8721 -21.8370 -6.0356 -5.4904 -5.4113 -4.4221 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4523 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2066 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3296 PWs) bands (ev): -45.4523 -21.8716 -21.8712 -21.8712 -5.8459 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8119 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0222 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3316 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8704 -5.7809 -5.5952 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9058 10.2932 10.3406 10.5034 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8499 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3289 -4.3289 -3.9446 -3.9446 -3.9446 5.3739 5.4494 5.4494 5.4494 6.0526 6.5783 6.5783 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 3.3E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28277545 Ry hartree contribution = 67.87249695 Ry xc contribution = -101.76173679 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.00 -0.00000001 0.00000000 0.00000000 -0.00 0.00 0.00 0.00000000 -0.00000001 0.00000000 0.00 -0.00 0.00 0.00000000 0.00000000 -0.00000001 0.00 0.00 -0.00 kinetic stress (kbar) 22590.63 0.00 0.00 0.00 22590.63 0.00 0.00 0.00 22590.63 local stress (kbar) 1850.47 -0.00 -0.00 -0.00 1850.47 -0.00 -0.00 -0.00 1850.47 nonloc. stress (kbar) 7562.23 0.00 0.00 0.00 7562.23 0.00 0.00 0.00 7562.23 hartree stress (kbar) 8185.65 -0.00 -0.00 -0.00 8185.65 -0.00 -0.00 -0.00 8185.65 exc-cor stress (kbar) 11055.02 -0.00 0.00 -0.00 11055.02 0.00 0.00 0.00 11055.02 corecor stress (kbar) -18661.71 0.00 0.00 0.00 -18661.71 -0.00 0.00 -0.00 -18661.71 ewald stress (kbar) -32582.29 -0.00 0.00 -0.00 -32582.29 0.00 0.00 0.00 -32582.29 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 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -379.3327189101 Ry Begin final coordinates new unit-cell volume = 406.58081 a.u.^3 ( 60.24906 Ang^3 ) CELL_PARAMETERS (angstrom) 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.960138512 1.960138512 1.960138512 O 1.960138512 1.960138512 0.000000000 O 1.960138512 -0.000000000 1.960138512 O 0.000000000 1.960138512 1.960138512 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2617 1049 305 100929 25533 4139 Generating pointlists ... new r_m : 0.2036 (alat units) 1.5280 (a.u.) for type 1 new r_m : 0.2879 (alat units) 2.1608 (a.u.) for type 2 new r_m : 0.2036 (alat units) 1.5280 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5059 a.u. unit-cell volume = 406.5808 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.505901 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) = ( 0.986990 0.000000 0.000000 ) a(2) = ( 0.000000 0.986990 0.000000 ) a(3) = ( 0.000000 0.000000 0.986990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013181 0.000000 0.000000 ) b(2) = ( 0.000000 1.013181 0.000000 ) b(3) = ( 0.000000 0.000000 1.013181 ) PseudoPot. # 1 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.4934950 0.4934950 0.4934950 ) 3 O tau( 3) = ( 0.4934950 0.4934950 0.0000000 ) 4 O tau( 4) = ( 0.4934950 -0.0000000 0.4934950 ) 5 O tau( 5) = ( 0.0000000 0.4934950 0.4934950 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 0.1688636), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3377271), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5065907), wk = 0.0138889 k( 5) = ( 0.0000000 0.1688636 0.1688636), wk = 0.0555556 k( 6) = ( 0.0000000 0.1688636 0.3377271), wk = 0.1111111 k( 7) = ( 0.0000000 0.1688636 -0.5065907), wk = 0.0555556 k( 8) = ( 0.0000000 0.3377271 0.3377271), wk = 0.0555556 k( 9) = ( 0.0000000 0.3377271 -0.5065907), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5065907 -0.5065907), wk = 0.0138889 k( 11) = ( 0.1688636 0.1688636 0.1688636), wk = 0.0370370 k( 12) = ( 0.1688636 0.1688636 0.3377271), wk = 0.1111111 k( 13) = ( 0.1688636 0.1688636 -0.5065907), wk = 0.0555556 k( 14) = ( 0.1688636 0.3377271 0.3377271), wk = 0.1111111 k( 15) = ( 0.1688636 0.3377271 -0.5065907), wk = 0.1111111 k( 16) = ( 0.1688636 -0.5065907 -0.5065907), wk = 0.0277778 k( 17) = ( 0.3377271 0.3377271 0.3377271), wk = 0.0370370 k( 18) = ( 0.3377271 0.3377271 -0.5065907), wk = 0.0555556 k( 19) = ( 0.3377271 -0.5065907 -0.5065907), wk = 0.0277778 k( 20) = ( -0.5065907 -0.5065907 -0.5065907), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1688636), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3377271), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5065907), wk = 0.0138889 k( 25) = ( 0.0000000 0.1688636 0.1688636), wk = 0.0555556 k( 26) = ( 0.0000000 0.1688636 0.3377271), wk = 0.1111111 k( 27) = ( 0.0000000 0.1688636 -0.5065907), wk = 0.0555556 k( 28) = ( 0.0000000 0.3377271 0.3377271), wk = 0.0555556 k( 29) = ( 0.0000000 0.3377271 -0.5065907), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5065907 -0.5065907), wk = 0.0138889 k( 31) = ( 0.1688636 0.1688636 0.1688636), wk = 0.0370370 k( 32) = ( 0.1688636 0.1688636 0.3377271), wk = 0.1111111 k( 33) = ( 0.1688636 0.1688636 -0.5065907), wk = 0.0555556 k( 34) = ( 0.1688636 0.3377271 0.3377271), wk = 0.1111111 k( 35) = ( 0.1688636 0.3377271 -0.5065907), wk = 0.1111111 k( 36) = ( 0.1688636 -0.5065907 -0.5065907), wk = 0.0277778 k( 37) = ( 0.3377271 0.3377271 0.3377271), wk = 0.0370370 k( 38) = ( 0.3377271 0.3377271 -0.5065907), wk = 0.0555556 k( 39) = ( 0.3377271 -0.5065907 -0.5065907), wk = 0.0277778 k( 40) = ( -0.5065907 -0.5065907 -0.5065907), 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 3218, 26) NL pseudopotentials 3.68 Mb ( 3218, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.77 Mb ( 100929) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 3218, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018218 Check: negative starting charge=(component2): -0.009311 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.864E-02 9.528E-03 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 825.0 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 negative rho (up, down): 1.360E-02 1.016E-02 Magnetic moment per site: atom: 1 charge: 10.9293 magn: 1.8973 constr: 0.0000 atom: 2 charge: 8.7166 magn: 0.3033 constr: 0.0000 atom: 3 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 4 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 5 charge: 5.4791 magn: 1.0468 constr: 0.0000 total cpu time spent up to now is 833.8 secs total energy = -378.63913812 Ry Harris-Foulkes estimate = -378.42800791 Ry estimated scf accuracy < 1.73490337 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 3.6 negative rho (up, down): 1.472E-02 1.184E-02 Magnetic moment per site: atom: 1 charge: 11.2126 magn: 1.0803 constr: 0.0000 atom: 2 charge: 8.5342 magn: 0.1196 constr: 0.0000 atom: 3 charge: 5.3091 magn: 0.6809 constr: 0.0000 atom: 4 charge: 5.3091 magn: 0.6809 constr: 0.0000 atom: 5 charge: 5.3091 magn: 0.6809 constr: 0.0000 total cpu time spent up to now is 840.9 secs total energy = -379.02489374 Ry Harris-Foulkes estimate = -379.42351555 Ry estimated scf accuracy < 0.94494453 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 1.08 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.0 negative rho (up, down): 1.448E-02 1.231E-02 Magnetic moment per site: atom: 1 charge: 11.2188 magn: 0.0353 constr: 0.0000 atom: 2 charge: 8.4236 magn: -0.1216 constr: 0.0000 atom: 3 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 4 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 5 charge: 5.4148 magn: 0.1666 constr: 0.0000 total cpu time spent up to now is 847.7 secs total energy = -379.30199500 Ry Harris-Foulkes estimate = -379.28173105 Ry estimated scf accuracy < 0.10630180 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.7 negative rho (up, down): 1.406E-02 1.201E-02 Magnetic moment per site: atom: 1 charge: 11.2102 magn: -0.0445 constr: 0.0000 atom: 2 charge: 8.5277 magn: -0.1353 constr: 0.0000 atom: 3 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 4 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 5 charge: 5.3761 magn: 0.1135 constr: 0.0000 total cpu time spent up to now is 854.9 secs total energy = -379.27902215 Ry Harris-Foulkes estimate = -379.37678361 Ry estimated scf accuracy < 0.35447927 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.9 negative rho (up, down): 1.376E-02 1.222E-02 Magnetic moment per site: atom: 1 charge: 11.1982 magn: -0.0505 constr: 0.0000 atom: 2 charge: 8.5214 magn: -0.0850 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0537 constr: 0.0000 total cpu time spent up to now is 861.8 secs total energy = -379.33096985 Ry Harris-Foulkes estimate = -379.33007993 Ry estimated scf accuracy < 0.00179769 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 5.0 negative rho (up, down): 1.320E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0100 constr: 0.0000 atom: 2 charge: 8.5244 magn: -0.0239 constr: 0.0000 atom: 3 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 4 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 5 charge: 5.3774 magn: 0.0175 constr: 0.0000 total cpu time spent up to now is 869.2 secs total energy = -379.33234214 Ry Harris-Foulkes estimate = -379.33190148 Ry estimated scf accuracy < 0.00040843 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 3.2 negative rho (up, down): 1.310E-02 1.323E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0006 constr: 0.0000 atom: 2 charge: 8.5238 magn: -0.0028 constr: 0.0000 atom: 3 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 4 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 5 charge: 5.3773 magn: 0.0018 constr: 0.0000 total cpu time spent up to now is 876.1 secs total energy = -379.33260256 Ry Harris-Foulkes estimate = -379.33257334 Ry estimated scf accuracy < 0.00003392 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 = 7.71E-08, avg # of iterations = 3.7 negative rho (up, down): 1.313E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0004 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 883.2 secs total energy = -379.33263461 Ry Harris-Foulkes estimate = -379.33263456 Ry estimated scf accuracy < 0.00000137 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 890.2 secs total energy = -379.33263532 Ry Harris-Foulkes estimate = -379.33263532 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 5.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 897.6 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.2E-09 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 = 2.79E-12, avg # of iterations = 5.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 904.8 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.9E-10 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 = 4.34E-13, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 911.7 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 5.2E-12 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 = 1.00E-13, avg # of iterations = 2.7 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 918.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3771 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3181 PWs) bands (ev): -45.4537 -21.8755 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1092 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4440 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5010 -4.3712 -4.3514 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7460 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.8007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3771 -4.2081 3.9915 6.8461 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3181 PWs) bands (ev): -45.4536 -21.8755 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2861 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1092 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1377 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4440 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5010 -4.3712 -4.3514 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7460 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3740 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 7.7E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28260453 Ry hartree contribution = 67.87240060 Ry xc contribution = -101.76172781 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 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): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000110 0.00000000 0.00000000 -0.16 0.00 0.00 0.00000000 -0.00000110 0.00000000 0.00 -0.16 0.00 0.00000000 0.00000000 -0.00000110 0.00 0.00 -0.16 kinetic stress (kbar) 22590.77 0.00 0.00 0.00 22590.77 0.00 0.00 0.00 22590.77 local stress (kbar) 1850.54 -0.00 -0.00 -0.00 1850.54 -0.00 -0.00 -0.00 1850.54 nonloc. stress (kbar) 7561.85 0.00 0.00 0.00 7561.85 0.00 0.00 0.00 7561.85 hartree stress (kbar) 8185.64 0.00 -0.00 0.00 8185.64 0.00 -0.00 0.00 8185.64 exc-cor stress (kbar) 11055.03 0.00 0.00 0.00 11055.03 0.00 0.00 0.00 11055.03 corecor stress (kbar) -18661.71 0.00 0.00 0.00 -18661.71 0.00 0.00 0.00 -18661.71 ewald stress (kbar) -32582.29 0.00 0.00 0.00 -32582.29 0.00 0.00 0.00 -32582.29 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 : 19.09s CPU 19.38s WALL ( 2 calls) electrons : 648.89s CPU 654.53s WALL ( 5 calls) update_pot : 33.21s CPU 33.45s WALL ( 3 calls) forces : 69.02s CPU 69.33s WALL ( 5 calls) stress : 160.68s CPU 161.55s WALL ( 5 calls) Called by init_run: wfcinit : 1.09s CPU 1.11s WALL ( 2 calls) potinit : 2.91s CPU 2.95s WALL ( 2 calls) Called by electrons: c_bands : 125.20s CPU 126.22s WALL ( 92 calls) sum_band : 252.04s CPU 253.94s WALL ( 92 calls) v_of_rho : 39.64s CPU 40.30s WALL ( 96 calls) v_h : 1.46s CPU 1.47s WALL ( 96 calls) v_xc : 41.86s CPU 42.55s WALL ( 106 calls) newd : 234.33s CPU 235.81s WALL ( 96 calls) mix_rho : 6.69s CPU 6.77s WALL ( 92 calls) Called by c_bands: init_us_2 : 2.82s CPU 2.93s WALL ( 980 calls) cegterg : 108.64s CPU 109.37s WALL ( 460 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.04s WALL ( 460 calls) addusdens : 217.47s CPU 219.10s WALL ( 92 calls) Called by *egterg: h_psi : 87.69s CPU 88.14s WALL ( 1834 calls) s_psi : 4.59s CPU 4.49s WALL ( 1834 calls) g_psi : 0.68s CPU 0.66s WALL ( 1364 calls) cdiaghg : 2.48s CPU 2.37s WALL ( 1804 calls) cegterg:over : 4.08s CPU 4.27s WALL ( 1364 calls) cegterg:upda : 3.52s CPU 3.55s WALL ( 1364 calls) cegterg:last : 1.46s CPU 1.52s WALL ( 470 calls) Called by h_psi: h_psi:vloc : 78.44s CPU 78.74s WALL ( 1834 calls) h_psi:vnl : 8.75s CPU 8.88s WALL ( 1834 calls) add_vuspsi : 4.52s CPU 4.68s WALL ( 1834 calls) General routines calbec : 5.90s CPU 5.90s WALL ( 2344 calls) fft : 22.68s CPU 22.78s WALL ( 3154 calls) ffts : 0.58s CPU 0.54s WALL ( 376 calls) fftw : 79.06s CPU 79.41s WALL ( 72234 calls) interpolate : 3.95s CPU 3.95s WALL ( 376 calls) Parallel routines fft_scatter : 12.86s CPU 12.84s WALL ( 75764 calls) PWSCF : 15m39.33s CPU 15m50.44s WALL This run was terminated on: 18:45:46 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915442 resources: utime ~7554s, stime ~29s, Rss ~175148, inblocks ~380528, outblocks ~277564 ; . 12 0/data-file.xml 4f222e64a048522057b52a157e58b469 a43dcb6a89ffd83468b540ef93629c7020d0e3e8 ? output ;
T T F F None free 7.505901266200261E+000 7.505901266200261E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249939999559E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249939999559E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249939999559E+000 1.013181429756230E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013181429756230E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013181429756230E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Pb 2.072000000000000E+002 pb_pbesol_v1.uspp.F.UPF Ti 4.786700000000000E+001 ti_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 3218 F 100929 25533 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 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 2 F 31 26 4.400000000000000E+001 4.371515938795016E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.688635716260384E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.377271432520768E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.065907148781152E-001 1.388888888888888E-002 0.000000000000000E+000 1.688635716260384E-001 1.688635716260384E-001 5.555555555555554E-002 0.000000000000000E+000 1.688635716260384E-001 3.377271432520768E-001 1.111111111111111E-001 0.000000000000000E+000 1.688635716260384E-001 -5.065907148781152E-001 5.555555555555554E-002 0.000000000000000E+000 3.377271432520768E-001 3.377271432520768E-001 5.555555555555554E-002 0.000000000000000E+000 3.377271432520768E-001 -5.065907148781152E-001 5.555555555555554E-002 0.000000000000000E+000 -5.065907148781152E-001 -5.065907148781152E-001 1.388888888888888E-002 1.688635716260384E-001 1.688635716260384E-001 1.688635716260384E-001 3.703703703703703E-002 1.688635716260384E-001 1.688635716260384E-001 3.377271432520768E-001 1.111111111111111E-001 1.688635716260384E-001 1.688635716260384E-001 -5.065907148781152E-001 5.555555555555554E-002 1.688635716260384E-001 3.377271432520768E-001 3.377271432520768E-001 1.111111111111111E-001 1.688635716260384E-001 3.377271432520768E-001 -5.065907148781152E-001 1.111111111111111E-001 1.688635716260384E-001 -5.065907148781152E-001 -5.065907148781152E-001 2.777777777777777E-002 3.377271432520768E-001 3.377271432520768E-001 3.377271432520768E-001 3.703703703703703E-002 3.377271432520768E-001 3.377271432520768E-001 -5.065907148781152E-001 5.555555555555554E-002 3.377271432520768E-001 -5.065907148781152E-001 -5.065907148781152E-001 2.777777777777777E-002 -5.065907148781152E-001 -5.065907148781152E-001 -5.065907148781152E-001 4.629629629629629E-003 3218 3191 3190 3174 3218 3183 3181 3204 3203 3206 3168 3164 3185 3190 3187 3208 3200 3217 3190 3176 3184
; . 13 1/ . . ? ? . . 14 1/.aiida/ . . ? input . . 15 1/.aiida/calcinfo.json 71d4e8a415e9fd4cd8c414bbbeb57b63 d61b3c9257ca502b8fff78e538c1536917cab5a3 ? 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/18/d8/5189-f77c-4acd-adf8-bc4aaf62f74d/path/pb_pbesol_v1.uspp.F.UPF", "./pseudo/pb_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/75/54/acce-7131-4a45-841a-0f1f55dedc0f/path/ti_pbesol_v1.uspp.F.UPF", "./pseudo/ti_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": "a7b8caef-4b3c-4f2a-a132-e12688a603f4"}' . 16 1/.aiida/job_tmpl.json 4c3abbc0fef6e51b04f96ee6cd84b6d4 ef9d5c1be5e68508dfd97219bc4e605597f10e2f ? 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-34715", "stdin_name": null}' . 17 1/_aiidasubmit.sh f2b45fb1c66f37282fc7fe02d9468cfa da7307fc885f607b5ebbbfc9e3945305aed3278a ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34715" #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 c72b8948834a449d69fe5e1075dac4af 4450cfa66996db14ebe1cc9bcfcd28d002c7708b ? 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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Pb 207.2 pb_pbesol_v1.uspp.F.UPF Ti 47.867 ti_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Pb 0.0000000000 0.0000000000 0.0000000000 Ti 1.9601385119 1.9601385119 1.9601385119 O 1.9601385119 1.9601385119 0.0000000000 O 1.9601385119 -0.0000000000 1.9601385119 O 0.0000000000 1.9601385119 1.9601385119 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9202770238 0.0000000000 0.0000000000 0.0000000000 3.9202770238 0.0000000000 0.0000000000 0.0000000000 3.9202770238 ; . 19 1/out/ . . ? input . . 20 1/pseudo/ . . ? input . . 21 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 3.00507537280E-04 3.10940645372E-04 3.21552092887E-04 3.32344928287E-04 3.43322252146E-04 3.54487218036E-04 3.65843033437E-04 3.77392960653E-04 3.89140317755E-04 4.01088479533E-04 4.13240878461E-04 4.25601005689E-04 4.38172412041E-04 4.50958709041E-04 4.63963569943E-04 4.77190730792E-04 4.90643991496E-04 5.04327216916E-04 5.18244337978E-04 5.32399352802E-04 5.46796327850E-04 5.61439399093E-04 5.76332773203E-04 5.91480728758E-04 6.06887617473E-04 6.22557865448E-04 6.38495974442E-04 6.54706523167E-04 6.71194168598E-04 6.87963647318E-04 7.05019776872E-04 7.22367457158E-04 7.40011671827E-04 7.57957489721E-04 7.76210066327E-04 7.94774645257E-04 8.13656559754E-04 8.32861234228E-04 8.52394185810E-04 8.72261025938E-04 8.92467461973E-04 9.13019298830E-04 9.33922440657E-04 9.55182892520E-04 9.76806762136E-04 9.98800261625E-04 1.02116970929E-03 1.04392153145E-03 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3.18763542423E-03 3.24741995424E-03 3.30822641735E-03 3.37007228208E-03 3.43297531556E-03 3.49695358861E-03 3.56202548094E-03 3.62820968646E-03 3.69552521861E-03 3.76399141583E-03 3.83362794714E-03 3.90445481777E-03 3.97649237491E-03 4.04976131354E-03 4.12428268243E-03 4.20007789012E-03 4.27716871110E-03 4.35557729208E-03 4.43532615832E-03 4.51643822013E-03 4.59893677943E-03 4.68284553647E-03 4.76818859661E-03 4.85499047726E-03 4.94327611491E-03 5.03307087233E-03 5.12440054580E-03 5.21729137258E-03 5.31177003841E-03 5.40786368517E-03 5.50559991872E-03 5.60500681678E-03 5.70611293702E-03 5.80894732528E-03 5.91353952390E-03 6.01991958018E-03 6.12811805506E-03 6.23816603186E-03 6.35009512524E-03 6.46393749026E-03 6.57972583163E-03 6.69749341310E-03 6.81727406702E-03 6.93910220405E-03 7.06301282306E-03 7.18904152117E-03 7.31722450399E-03 7.44759859600E-03 7.58020125116E-03 7.71507056366E-03 7.85224527882E-03 7.99176480430E-03 8.13366922135E-03 8.27799929636E-03 8.42479649258E-03 8.57410298199E-03 8.72596165747E-03 8.88041614507E-03 9.03751081658E-03 9.19729080225E-03 9.35980200378E-03 9.52509110751E-03 9.69320559778E-03 9.86419377064E-03 1.00381047477E-02 1.02149884902E-02 1.03948958134E-02 1.05778784012E-02 1.07639888209E-02 1.09532805386E-02 1.11458079340E-02 1.13416263165E-02 1.15407919410E-02 1.17433620239E-02 1.19493947596E-02 1.21589493374E-02 1.23720859583E-02 1.25888658522E-02 1.28093512959E-02 1.30336056306E-02 1.32616932801E-02 1.34936797696E-02 1.37296317445E-02 1.39696169890E-02 1.42137044464E-02 1.44619642382E-02 1.47144676847E-02 1.49712873252E-02 1.52324969390E-02 1.54981715666E-02 1.57683875312E-02 1.60432224606E-02 1.63227553096E-02 1.66070663825E-02 1.68962373564E-02 1.71903513045E-02 1.74894927201E-02 1.77937475407E-02 1.81032031729E-02 1.84179485172E-02 1.87380739939E-02 1.90636715688E-02 1.93948347799E-02 1.97316587639E-02 2.00742402838E-02 2.04226777567E-02 2.07770712820E-02 2.11375226699E-02 2.15041354713E-02 2.18770150068E-02 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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 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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 ; . 22 1/pseudo/pb_pbesol_v1.uspp.F.UPF 529dbbde8b747540451de028f8a4aa01 7305e11b168c44a31ce2f59102b4e842db264824 ? 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 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.10000000000 -1.55534632800 6S 6 0 2.00 0.00000000000 2.30000000000 -0.88901088400 6P 6 1 2.00 0.00000000000 2.30000000000 -0.25846794200 0 Version Number Pb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -163.59691392700 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 2.00 0.00000000000E+00 6.97811114178E-10 1.41328740082E-09 2.14687605588E-09 2.89903559617E-09 3.67023614587E-09 4.46095973043E-09 5.27170057784E-09 6.10296542751E-09 6.95527384705E-09 7.82915855694E-09 8.72516576360E-09 9.64385550068E-09 1.05858019792E-08 1.15515939463E-08 1.25418350535E-08 1.35571442336E-08 1.45981560881E-08 1.56655212830E-08 1.67599069566E-08 1.78819971353E-08 1.90324931622E-08 2.02121141347E-08 2.14215973542E-08 2.26616987873E-08 2.39331935375E-08 2.52368763306E-08 2.65735620108E-08 2.79440860500E-08 2.93493050705E-08 3.07900973799E-08 3.22673635202E-08 3.37820268309E-08 3.53350340258E-08 3.69273557851E-08 3.85599873616E-08 4.02339492033E-08 4.19502875907E-08 4.37100752913E-08 4.55144122296E-08 4.73644261750E-08 4.92612734463E-08 5.12061396350E-08 5.32002403456E-08 5.52448219561E-08 5.73411623964E-08 5.94905719477E-08 6.16943940608E-08 6.39540061963E-08 6.62708206853E-08 6.86462856124E-08 7.10818857204E-08 7.35791433387E-08 7.61396193346E-08 7.87649140889E-08 8.14566684964E-08 8.42165649911E-08 8.70463285981E-08 8.99477280120E-08 9.29225767017E-08 9.59727340445E-08 9.91001064881E-08 1.02306648742E-07 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1.63084699993E-07 1.76406399792E-07 1.90779753781E-07 2.06288528960E-07 2.23021472106E-07 2.41073042557E-07 2.60548665942E-07 2.81556996700E-07 3.04219078174E-07 3.28664116968E-07 3.55030243198E-07 3.83469673649E-07 4.14141416994E-07 4.47221089043E-07 4.82896936546E-07 5.21369454120E-07 5.62860128683E-07 6.07600619316E-07 6.55845906116E-07 7.07869562905E-07 7.63963936823E-07 8.24449965935E-07 8.89664684004E-07 9.59980332758E-07 1.03579173365E-06 1.11752672896E-06 1.20564938212E-06 1.30065153856E-06 1.40307226053E-06 1.51348713852E-06 1.63251647917E-06 1.76083424942E-06 1.89915677741E-06 2.04826529116E-06 2.20899609007E-06 2.38225134489E-06 2.56900789397E-06 2.77030648617E-06 2.98728211995E-06 3.22114840271E-06 3.47321336896E-06 3.74489557072E-06 4.03770719056E-06 4.35328997982E-06 4.69340918698E-06 5.05996004879E-06 5.45499761141E-06 5.88071710509E-06 6.33949652013E-06 6.83389451270E-06 7.36665824457E-06 7.94076067576E-06 8.55938535919E-06 9.22597525331E-06 9.94422762590E-06 1.07181262919E-05 1.15519659643E-05 1.24503543516E-05 1.34182647254E-05 1.44610473094E-05 1.55844514067E-05 1.67946813630E-05 1.80983883210E-05 1.95027537984E-05 2.10154856238E-05 2.26448811301E-05 2.43998753086E-05 2.62900519559E-05 2.83257431830E-05 3.05180432301E-05 3.28788816879E-05 3.54210889797E-05 3.81584373802E-05 4.11057471379E-05 4.42789240434E-05 4.76950602610E-05 5.13725241501E-05 5.53310104279E-05 5.95916932270E-05 6.41772837774E-05 6.91121487809E-05 7.44224495868E-05 8.01362156039E-05 8.62835220907E-05 9.28966045772E-05 1.00009989876E-04 1.07660694441E-04 1.15888316397E-04 1.24735279070E-04 1.34246952361E-04 1.44471868841E-04 1.55461930625E-04 1.67272551078E-04 1.79962966099E-04 1.93596364226E-04 2.08240165805E-04 2.23966273599E-04 2.40851229603E-04 2.58976588570E-04 2.78429060470E-04 2.99300822220E-04 3.21689781045E-04 3.45699755340E-04 3.71440812619E-04 3.99029451759E-04 4.28588824429E-04 4.60249004251E-04 4.94147055060E-04 5.30427302832E-04 5.69241369960E-04 6.10748257086E-04 6.55114369898E-04 7.02513386192E-04 7.53126168640E-04 8.07140454179E-04 8.64750467802E-04 9.26156441261E-04 9.91563775684E-04 1.06118229524E-03 1.13522497300E-03 1.21390653875E-03 1.29744180278E-03 1.38604340286E-03 1.47991943027E-03 1.57927028042E-03 1.68428511813E-03 1.79513769067E-03 1.91198120454E-03 2.03494274525E-03 2.16411633218E-03 2.29955514973E-03 2.44126251349E-03 2.58918125317E-03 2.74318183046E-03 2.90304836813E-03 3.06846287735E-03 3.23898715039E-03 3.41404199040E-03 3.59288392180E-03 3.77457830732E-03 3.95796918285E-03 4.14164512540E-03 4.32390035301E-03 4.50269150483E-03 4.67558843540E-03 4.83971930441E-03 4.99170909666E-03 5.12761043851E-03 5.24282725239E-03 5.33202884225E-03 5.38905488957E-03 5.40681077856E-03 5.37715034200E-03 5.29074874666E-03 5.13696081154E-03 4.90366696642E-03 4.57710526058E-03 4.14168717563E-03 3.57980025143E-03 2.87159323972E-03 1.99474660606E-03 9.24228141740E-04 -3.67967899158E-04 -1.91309280962E-03 -3.74592953321E-03 -5.90508667140E-03 -8.43329816703E-03 -1.13777259532E-02 -1.47902556636E-02 -1.87277827916E-02 -2.32524765286E-02 -2.84320111676E-02 -3.43397534300E-02 -4.10548852141E-02 -4.86624472673E-02 -5.72532775224E-02 -6.69238182150E-02 -7.77757641632E-02 -8.99155118535E-02 -1.03453375950E-01 -1.18502524825E-01 -1.35177587247E-01 -1.53592880672E-01 -1.73860197737E-01 -1.96086099451E-01 -2.20368647283E-01 -2.46793517178E-01 -2.75429439407E-01 -3.06322909351E-01 -3.39492136042E-01 -3.74920202022E-01 -4.12547437663E-01 -4.52263047788E-01 -4.93896061528E-01 -5.37205743482E-01 -5.81871659596E-01 -6.27483678069E-01 -6.73532284688E-01 -7.19399692370E-01 -7.64352365085E-01 -8.07535698361E-01 -8.47971749301E-01 -8.84561052266E-01 -9.16089674720E-01 -9.41242782734E-01 -9.58626022407E-01 -9.66796002294E-01 -9.64301024289E-01 -9.49732904211E-01 -9.21790240341E-01 -8.79352720957E-01 -8.21565005483E-01 -7.47927297004E-01 -6.58387910995E-01 -5.53430979045E-01 -4.34149928451E-01 -3.02294762894E-01 -1.60278739738E-01 -1.11283378621E-02 1.41639646212E-01 2.94227154478E-01 4.42855518196E-01 5.84147530833E-01 7.15553403297E-01 8.35738413364E-01 9.44780748035E-01 1.04392407836E+00 1.13447810307E+00 1.21524224293E+00 1.27754605767E+00 1.29639232037E+00 1.21746512018E+00 9.27912096966E-01 5.21954846247E-01 1.85426979212E-01 -2.40031260001E-02 -2.93560118137E-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 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 3.56283568155E-01 1 2 -2.61189859246E+00 2 2 -1.53685727317E+00 3 3 -1.25200825553E+00 3 4 -4.01779355834E+00 4 4 4.05592938804E-01 5 5 5.49614402829E+00 5 6 -8.64610843024E+00 6 6 1.34837051123E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -6.95033168928E-01 Q_int 0.00000000000E+00 -9.00369101459E-19 -3.69322522145E-18 -8.52233816161E-18 -1.55400321855E-17 -2.49076545691E-17 -3.67960689316E-17 -5.13861746391E-17 -6.88694536337E-17 -8.94485461184E-17 -1.13337856595E-16 -1.40764191832E-16 -1.71967432428E-16 -2.07201239704E-16 -2.46733799766E-16 -2.90848606672E-16 -3.39845286720E-16 -3.94040465998E-16 -4.53768683439E-16 -5.19383351740E-16 -5.91257768619E-16 -6.69786181031E-16 -7.55384905073E-16 -8.48493504469E-16 -9.49576030670E-16 -1.05912232775E-15 -1.17764940545E-15 -1.30570288392E-15 -1.44385851385E-15 -1.59272377582E-15 -1.75293956315E-15 -1.92518195236E-15 -2.11016406588E-15 -2.30863803174E-15 -2.52139704530E-15 -2.74927753822E-15 -2.99316146024E-15 -3.25397867961E-15 -3.53270950829E-15 -3.83038735832E-15 -4.14810153617E-15 -4.48700018218E-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 ; . 23 1/pseudo/ti_pbesol_v1.uspp.F.UPF cbc5c8def766b270aacf77ad2a6f23f7 4994a58ec805a5047716a1c4a86286850e889dce ? 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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.80000000000 -5.54170617000 3P 3 1 6.00 0.00000000000 1.80000000000 -3.78290873900 4S 4 0 2.00 0.00000000000 1.80000000000 -0.87843098000 3D 3 2 1.00 0.00000000000 1.80000000000 -1.16756845600 0 Version Number Ti Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 12.00000000000 Z valence -117.08276875900 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 851 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 1.00 0.00000000000E+00 1.92594586727E-06 3.88481309127E-06 5.87716441663E-06 7.90357220736E-06 9.96461861118E-06 1.20608957269E-05 1.41930057742E-05 1.63615612673E-05 1.85671851900E-05 2.08105111754E-05 2.30921836878E-05 2.54128582075E-05 2.77732014193E-05 3.01738914042E-05 3.26156178339E-05 3.50990821692E-05 3.76249978614E-05 4.01940905572E-05 4.28070983071E-05 4.54647717778E-05 4.81678744673E-05 5.09171829249E-05 5.37134869735E-05 5.65575899374E-05 5.94503088721E-05 6.23924747999E-05 6.53849329480E-05 6.84285429920E-05 7.15241793019E-05 7.46727311942E-05 7.78751031870E-05 8.11322152597E-05 8.44450031176E-05 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3.83673295290E-03 4.03815852739E-03 4.25018763253E-03 4.47338084427E-03 4.70832853560E-03 4.95565252086E-03 5.21600763583E-03 5.49008361919E-03 5.77860687921E-03 6.08234254244E-03 6.40209644183E-03 6.73871736641E-03 7.09309929896E-03 7.46618387897E-03 7.85896290131E-03 8.27248103625E-03 8.70783862196E-03 9.16619464050E-03 9.64876984122E-03 1.01568500347E-02 1.06917895276E-02 1.12550147945E-02 1.18480282591E-02 1.24724123568E-02 1.31298337059E-02 1.38220476304E-02 1.45509027212E-02 1.53183458069E-02 1.61264270595E-02 1.69773053843E-02 1.78732540890E-02 1.88166667840E-02 1.98100636143E-02 2.08560977088E-02 2.19575620527E-02 2.31173965018E-02 2.43386952828E-02 2.56247146789E-02 2.69788811601E-02 2.84047997481E-02 2.99062628112E-02 3.14872591411E-02 3.31519834128E-02 3.49048459658E-02 3.67504828993E-02 3.86937666424E-02 4.07398165661E-02 4.28940102489E-02 4.51619947110E-02 4.75496981549E-02 5.00633417928E-02 5.27094519152E-02 5.54948721068E-02 5.84267755812E-02 6.15126774633E-02 6.47604471202E-02 6.81783202595E-02 7.17749108573E-02 7.55592226512E-02 7.95406601882E-02 8.37290391113E-02 8.81345957094E-02 9.27679952812E-02 9.76403392655E-02 1.02763170823E-01 1.08148478407E-01 1.13808697277E-01 1.19756708284E-01 1.26005833700E-01 1.32569829399E-01 1.39462873227E-01 1.46699548394E-01 1.54294821886E-01 1.62264016492E-01 1.70622776569E-01 1.79387025078E-01 1.88572913383E-01 1.98196759629E-01 2.08274977990E-01 2.18823994040E-01 2.29860148462E-01 2.41399583935E-01 2.53458117574E-01 2.66051093270E-01 2.79193216087E-01 2.92898363128E-01 3.07179372599E-01 3.22047805417E-01 3.37513681063E-01 3.53585181632E-01 3.70268326126E-01 3.87566608769E-01 4.05480603373E-01 4.24007528052E-01 4.43140772104E-01 4.62869381153E-01 4.83177500162E-01 5.04043775514E-01 5.25440712361E-01 5.47333993112E-01 5.69681753460E-01 5.92433823693E-01 6.15530935072E-01 6.38903901244E-01 6.62472777806E-01 6.86146014610E-01 7.09819607924E-01 7.33376272640E-01 7.56684647608E-01 7.79598560919E-01 8.01956375821E-01 8.23580452279E-01 8.44276754129E-01 8.63834645361E-01 8.82026918113E-01 8.98610102469E-01 9.13325115874E-01 9.25898308452E-01 9.36042974222E-01 9.43461391887E-01 9.47847471116E-01 9.48890071789E-01 9.46277070638E-01 9.39700236499E-01 9.28860975119E-01 9.13476981428E-01 8.93289827373E-01 8.68073474967E-01 8.37643679404E-01 8.01868189189E-01 7.60677603725E-01 7.14076666025E-01 6.62155694272E-01 6.05101746798E-01 5.43209005433E-01 4.76887733908E-01 4.06671022458E-01 3.33218391257E-01 2.57315167966E-01 1.79866426633E-01 1.01884153507E-01 2.44662445839E-02 -5.12340658650E-02 -1.24049631754E-01 -1.92852716742E-01 -2.56620787809E-01 -3.14514650306E-01 -3.65967734446E-01 -4.10783890156E-01 -4.49239082946E-01 -4.82179871875E-01 -5.11108404841E-01 -5.38239914479E-01 -5.66514384453E-01 -5.99539421666E-01 -6.41436817244E-01 -6.96561582679E-01 -7.69060645454E-01 -8.62240848711E-01 -9.77725450688E-01 -1.11439943719E+00 -1.26718328681E+00 -1.42574189369E+00 -1.57334385461E+00 -1.68625560350E+00 -1.73431216792E+00 -1.68368925585E+00 -1.50346527153E+00 -1.17835354057E+00 -7.31352940178E-01 -2.59747733683E-01 -9.21859415143E-03 4.75025834366E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 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 -4.44200204752E-02 1 2 -3.52565499958E-01 2 2 1.75935892354E+00 3 3 9.83781624921E+00 3 4 -1.55343391598E+01 4 4 2.36164228517E+01 5 5 4.73822319273E+01 5 6 5.06040547176E+01 6 6 5.39545559397E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -6.31965716785E-02 Q_int 0.00000000000E+00 -2.21343827827E-11 -9.00574241304E-11 -2.06117537219E-10 -3.72757263140E-10 -5.92516741265E-10 -8.68037303091E-10 -1.20206519393E-09 -1.59745542689E-09 -2.05717577376E-09 -2.58431089765E-09 -3.18206663230E-09 -3.85377441314E-09 -4.60289586555E-09 -5.43302755562E-09 -6.34790590928E-09 -7.35141230554E-09 -8.44757834998E-09 -9.64059133479E-09 -1.09347998919E-08 -1.23347198457E-08 -1.38450402729E-08 -1.54706297760E-08 -1.72165429784E-08 -1.90880272483E-08 -2.10905296607E-08 -2.32297042034E-08 -2.55114192385E-08 -2.79417652253E-08 -3.05270627164E-08 -3.32738706340E-08 -3.61889948392E-08 -3.92794970005E-08 -4.25527037764E-08 -4.60162163187E-08 -4.96779201118E-08 -5.35459951556E-08 -5.76289265080E-08 -6.19355151957E-08 -6.64748895092E-08 -7.12565166935E-08 -7.62902150490E-08 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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 ; . 24 1/aiida.out ff185b687d7ecacb6c0df861ddde5859 6c3469209bec734b4e342e8b1d94a0a4507ab639 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2617 1049 305 100929 25533 4139 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5280 (a.u.) for type 1 new r_m : 0.2917 (alat units) 2.1608 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.5280 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.4082 a.u. unit-cell volume = 406.5808 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.408250 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 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 3218, 26) NL pseudopotentials 3.68 Mb ( 3218, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.77 Mb ( 100929) G-vector shells 0.77 Mb ( 100929) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 3218, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018218 Check: negative starting charge=(component2): -0.009311 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.864E-02 9.528E-03 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 85.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.312E-02 1.051E-02 Magnetic moment per site: atom: 1 charge: 10.9307 magn: 1.8992 constr: 0.0000 atom: 2 charge: 8.7122 magn: 0.3028 constr: 0.0000 atom: 3 charge: 5.4862 magn: 1.0482 constr: 0.0000 atom: 4 charge: 5.4862 magn: 1.0482 constr: 0.0000 atom: 5 charge: 5.4862 magn: 1.0482 constr: 0.0000 total cpu time spent up to now is 20.3 secs total energy = -378.62307312 Ry Harris-Foulkes estimate = -378.42157813 Ry estimated scf accuracy < 1.74893559 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.7 negative rho (up, down): 1.413E-02 1.236E-02 Magnetic moment per site: atom: 1 charge: 11.2144 magn: 1.0916 constr: 0.0000 atom: 2 charge: 8.5451 magn: 0.1212 constr: 0.0000 atom: 3 charge: 5.3047 magn: 0.6872 constr: 0.0000 atom: 4 charge: 5.3047 magn: 0.6872 constr: 0.0000 atom: 5 charge: 5.3047 magn: 0.6872 constr: 0.0000 total cpu time spent up to now is 27.4 secs total energy = -379.01171640 Ry Harris-Foulkes estimate = -379.43116274 Ry estimated scf accuracy < 0.98881721 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 1.05 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.1 negative rho (up, down): 1.388E-02 1.310E-02 Magnetic moment per site: atom: 1 charge: 11.2212 magn: 0.0690 constr: 0.0000 atom: 2 charge: 8.4179 magn: -0.1108 constr: 0.0000 atom: 3 charge: 5.4140 magn: 0.1829 constr: 0.0000 atom: 4 charge: 5.4140 magn: 0.1829 constr: 0.0000 atom: 5 charge: 5.4140 magn: 0.1829 constr: 0.0000 total cpu time spent up to now is 34.3 secs total energy = -379.29773697 Ry Harris-Foulkes estimate = -379.28360648 Ry estimated scf accuracy < 0.11879152 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 4.8 negative rho (up, down): 1.344E-02 1.276E-02 Magnetic moment per site: atom: 1 charge: 11.2102 magn: -0.0468 constr: 0.0000 atom: 2 charge: 8.5324 magn: -0.1341 constr: 0.0000 atom: 3 charge: 5.3749 magn: 0.1121 constr: 0.0000 atom: 4 charge: 5.3749 magn: 0.1121 constr: 0.0000 atom: 5 charge: 5.3749 magn: 0.1121 constr: 0.0000 total cpu time spent up to now is 41.4 secs total energy = -379.26874356 Ry Harris-Foulkes estimate = -379.38238488 Ry estimated scf accuracy < 0.40771022 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 3.9 negative rho (up, down): 1.326E-02 1.285E-02 Magnetic moment per site: atom: 1 charge: 11.1979 magn: -0.0514 constr: 0.0000 atom: 2 charge: 8.5231 magn: -0.0851 constr: 0.0000 atom: 3 charge: 5.3767 magn: 0.0540 constr: 0.0000 atom: 4 charge: 5.3767 magn: 0.0540 constr: 0.0000 atom: 5 charge: 5.3767 magn: 0.0540 constr: 0.0000 total cpu time spent up to now is 48.3 secs total energy = -379.33117270 Ry Harris-Foulkes estimate = -379.33053846 Ry estimated scf accuracy < 0.00244088 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 4.8 negative rho (up, down): 1.317E-02 1.302E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0070 constr: 0.0000 atom: 2 charge: 8.5239 magn: -0.0203 constr: 0.0000 atom: 3 charge: 5.3776 magn: 0.0162 constr: 0.0000 atom: 4 charge: 5.3776 magn: 0.0162 constr: 0.0000 atom: 5 charge: 5.3776 magn: 0.0162 constr: 0.0000 total cpu time spent up to now is 55.6 secs total energy = -379.33233393 Ry Harris-Foulkes estimate = -379.33186677 Ry estimated scf accuracy < 0.00033978 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 4.1 negative rho (up, down): 1.314E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.3773 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.3773 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.3773 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 62.6 secs total energy = -379.33260396 Ry Harris-Foulkes estimate = -379.33258408 Ry estimated scf accuracy < 0.00002679 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 = 6.09E-08, avg # of iterations = 4.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0001 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 69.9 secs total energy = -379.33263500 Ry Harris-Foulkes estimate = -379.33263506 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 77.2 secs total energy = -379.33263534 Ry Harris-Foulkes estimate = -379.33263534 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 84.7 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 5.1E-10 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 = 1.16E-12, avg # of iterations = 5.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 92.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0834 10.0834 10.0834 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0916 14.0916 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4537 -21.8755 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6002 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2256 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1953 9.9698 10.4986 14.1092 14.4985 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2072 14.2344 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7665 9.8472 9.9012 10.3926 13.3528 14.5428 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0134 14.4380 14.7947 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7447 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5740 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0834 10.0834 10.0834 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4545 -21.8424 -21.8245 -21.8245 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4537 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5320 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2786 10.0914 10.0914 11.1432 12.7292 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8419 -21.8414 -21.8238 -6.6538 -5.6739 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4537 -21.8756 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6002 8.1790 8.6335 9.1552 9.7011 9.7500 10.4967 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8217 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8122 13.2477 14.4588 14.4867 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4532 -21.8740 -21.8735 -21.8209 -6.2256 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4022 -5.3587 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7511 8.1643 8.2818 8.2908 9.1952 9.9698 10.4986 14.1091 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8195 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7376 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5277 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4283 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4532 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7665 9.8472 9.9013 10.3926 13.3527 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5485 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0998 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8888 -21.8888 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7252 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8459 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0222 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5952 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2933 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4519 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5740 7.0015 7.0610 10.4262 10.4262 10.7005 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 5.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28260380 Ry hartree contribution = 67.87239419 Ry xc contribution = -101.76172212 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000109 0.00000000 0.00000000 -0.16 0.00 0.00 0.00000000 -0.00000109 0.00000000 0.00 -0.16 0.00 0.00000000 0.00000000 -0.00000109 0.00 0.00 -0.16 kinetic stress (kbar) 22590.77 0.00 0.00 0.00 22590.77 0.00 0.00 0.00 22590.77 local stress (kbar) 1850.54 -0.00 0.00 -0.00 1850.54 0.00 0.00 0.00 1850.54 nonloc. stress (kbar) 7561.86 0.00 0.00 0.00 7561.86 0.00 0.00 0.00 7561.86 hartree stress (kbar) 8185.64 -0.00 -0.00 -0.00 8185.64 -0.00 -0.00 -0.00 8185.64 exc-cor stress (kbar) 11055.03 0.00 0.00 0.00 11055.03 0.00 0.00 0.00 11055.03 corecor stress (kbar) -18661.71 -0.00 0.00 -0.00 -18661.71 0.00 0.00 0.00 -18661.71 ewald stress (kbar) -32582.29 0.00 0.00 0.00 -32582.29 0.00 0.00 0.00 -32582.29 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 = -379.3326353515 Ry Begin final coordinates new unit-cell volume = 406.58081 a.u.^3 ( 60.24906 Ang^3 ) CELL_PARAMETERS (angstrom) 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.960138512 1.960138512 1.960138512 O 1.960138512 1.960138512 0.000000000 O 1.960138512 0.000000000 1.960138512 O 0.000000000 1.960138512 1.960138512 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2617 1049 305 100929 25533 4139 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.4082 a.u. unit-cell volume = 406.5808 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.408250 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 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 3218, 26) NL pseudopotentials 3.68 Mb ( 3218, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.77 Mb ( 100929) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 3218, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018218 Check: negative starting charge=(component2): -0.009311 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.864E-02 9.528E-03 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 146.3 secs per-process dynamical memory: 80.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.5 negative rho (up, down): 1.360E-02 1.016E-02 Magnetic moment per site: atom: 1 charge: 10.9293 magn: 1.8973 constr: 0.0000 atom: 2 charge: 8.7166 magn: 0.3033 constr: 0.0000 atom: 3 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 4 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 5 charge: 5.4791 magn: 1.0468 constr: 0.0000 total cpu time spent up to now is 155.0 secs total energy = -378.63914132 Ry Harris-Foulkes estimate = -378.42800819 Ry estimated scf accuracy < 1.73489970 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 3.6 negative rho (up, down): 1.472E-02 1.184E-02 Magnetic moment per site: atom: 1 charge: 11.2126 magn: 1.0803 constr: 0.0000 atom: 2 charge: 8.5342 magn: 0.1196 constr: 0.0000 atom: 3 charge: 5.3091 magn: 0.6808 constr: 0.0000 atom: 4 charge: 5.3091 magn: 0.6808 constr: 0.0000 atom: 5 charge: 5.3091 magn: 0.6808 constr: 0.0000 total cpu time spent up to now is 162.1 secs total energy = -379.02489719 Ry Harris-Foulkes estimate = -379.42351126 Ry estimated scf accuracy < 0.94492991 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 1.08 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.0 negative rho (up, down): 1.448E-02 1.231E-02 Magnetic moment per site: atom: 1 charge: 11.2188 magn: 0.0353 constr: 0.0000 atom: 2 charge: 8.4236 magn: -0.1216 constr: 0.0000 atom: 3 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 4 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 5 charge: 5.4148 magn: 0.1666 constr: 0.0000 total cpu time spent up to now is 168.9 secs total energy = -379.30199399 Ry Harris-Foulkes estimate = -379.28173277 Ry estimated scf accuracy < 0.10630529 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.7 negative rho (up, down): 1.406E-02 1.201E-02 Magnetic moment per site: atom: 1 charge: 11.2102 magn: -0.0445 constr: 0.0000 atom: 2 charge: 8.5277 magn: -0.1353 constr: 0.0000 atom: 3 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 4 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 5 charge: 5.3761 magn: 0.1135 constr: 0.0000 total cpu time spent up to now is 176.0 secs total energy = -379.27901998 Ry Harris-Foulkes estimate = -379.37678465 Ry estimated scf accuracy < 0.35448867 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.9 negative rho (up, down): 1.376E-02 1.222E-02 Magnetic moment per site: atom: 1 charge: 11.1982 magn: -0.0505 constr: 0.0000 atom: 2 charge: 8.5214 magn: -0.0850 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0537 constr: 0.0000 total cpu time spent up to now is 182.8 secs total energy = -379.33096977 Ry Harris-Foulkes estimate = -379.33007994 Ry estimated scf accuracy < 0.00179785 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 5.0 negative rho (up, down): 1.320E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0100 constr: 0.0000 atom: 2 charge: 8.5244 magn: -0.0239 constr: 0.0000 atom: 3 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 4 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 5 charge: 5.3774 magn: 0.0175 constr: 0.0000 total cpu time spent up to now is 190.1 secs total energy = -379.33234200 Ry Harris-Foulkes estimate = -379.33190139 Ry estimated scf accuracy < 0.00040842 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 3.2 negative rho (up, down): 1.310E-02 1.323E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0006 constr: 0.0000 atom: 2 charge: 8.5238 magn: -0.0028 constr: 0.0000 atom: 3 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 4 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 5 charge: 5.3773 magn: 0.0018 constr: 0.0000 total cpu time spent up to now is 197.0 secs total energy = -379.33260253 Ry Harris-Foulkes estimate = -379.33257331 Ry estimated scf accuracy < 0.00003393 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 = 7.71E-08, avg # of iterations = 3.7 negative rho (up, down): 1.313E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0004 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 204.0 secs total energy = -379.33263461 Ry Harris-Foulkes estimate = -379.33263457 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 211.0 secs total energy = -379.33263532 Ry Harris-Foulkes estimate = -379.33263532 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-11, avg # of iterations = 5.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 218.3 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.3E-09 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 = 2.91E-12, avg # of iterations = 5.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 225.4 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-13, avg # of iterations = 4.4 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 232.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4544 -21.8423 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0916 14.0916 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2730 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4536 -21.8755 -21.8401 -21.8223 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1092 14.4985 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2072 14.2344 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5767 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8896 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7947 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5010 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7460 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0834 10.0834 10.0834 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4537 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8419 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4537 -21.8756 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8217 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2477 14.4588 14.4867 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2861 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9698 10.4986 14.1092 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1377 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8888 -21.8888 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4519 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3740 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 3.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28260918 Ry hartree contribution = 67.87240525 Ry xc contribution = -101.76172781 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000107 0.00000000 0.00000000 -0.16 0.00 0.00 0.00000000 -0.00000107 0.00000000 0.00 -0.16 0.00 0.00000000 0.00000000 -0.00000107 0.00 0.00 -0.16 kinetic stress (kbar) 22590.77 0.00 0.00 0.00 22590.77 0.00 0.00 0.00 22590.77 local stress (kbar) 1850.54 0.00 -0.00 0.00 1850.54 -0.00 -0.00 -0.00 1850.54 nonloc. stress (kbar) 7561.86 0.00 0.00 0.00 7561.86 0.00 0.00 0.00 7561.86 hartree stress (kbar) 8185.64 -0.00 -0.00 -0.00 8185.64 0.00 -0.00 0.00 8185.64 exc-cor stress (kbar) 11055.03 0.00 0.00 0.00 11055.03 -0.00 0.00 -0.00 11055.03 corecor stress (kbar) -18661.71 -0.00 0.00 -0.00 -18661.71 -0.00 0.00 -0.00 -18661.71 ewald stress (kbar) -32582.29 0.00 0.00 0.00 -32582.29 0.00 0.00 0.00 -32582.29 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 18.53s CPU 18.72s WALL ( 2 calls) electrons : 163.01s CPU 164.70s WALL ( 2 calls) forces : 22.22s CPU 22.31s WALL ( 2 calls) stress : 56.00s CPU 56.34s WALL ( 2 calls) Called by init_run: wfcinit : 1.10s CPU 1.12s WALL ( 2 calls) potinit : 2.83s CPU 2.87s WALL ( 2 calls) Called by electrons: c_bands : 37.83s CPU 38.12s WALL ( 23 calls) sum_band : 59.74s CPU 60.22s WALL ( 23 calls) v_of_rho : 10.22s CPU 10.46s WALL ( 25 calls) v_h : 0.38s CPU 0.37s WALL ( 25 calls) v_xc : 11.34s CPU 11.60s WALL ( 29 calls) newd : 57.84s CPU 58.23s WALL ( 25 calls) mix_rho : 1.48s CPU 1.50s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.74s WALL ( 260 calls) cegterg : 31.83s CPU 32.00s WALL ( 115 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 115 calls) addusdens : 51.16s CPU 51.60s WALL ( 23 calls) Called by *egterg: h_psi : 25.82s CPU 25.94s WALL ( 620 calls) s_psi : 1.35s CPU 1.34s WALL ( 620 calls) g_psi : 0.26s CPU 0.20s WALL ( 495 calls) cdiaghg : 0.99s CPU 0.96s WALL ( 610 calls) cegterg:over : 1.38s CPU 1.46s WALL ( 495 calls) cegterg:upda : 1.26s CPU 1.31s WALL ( 495 calls) cegterg:last : 0.47s CPU 0.45s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 23.02s CPU 23.14s WALL ( 620 calls) h_psi:vnl : 2.67s CPU 2.67s WALL ( 620 calls) add_vuspsi : 1.51s CPU 1.41s WALL ( 620 calls) General routines calbec : 1.58s CPU 1.69s WALL ( 755 calls) fft : 5.97s CPU 5.99s WALL ( 843 calls) ffts : 0.17s CPU 0.14s WALL ( 96 calls) fftw : 22.56s CPU 22.58s WALL ( 20818 calls) interpolate : 1.00s CPU 1.00s WALL ( 96 calls) Parallel routines fft_scatter : 3.34s CPU 3.36s WALL ( 21757 calls) PWSCF : 4m20.44s CPU 4m26.25s WALL This run was terminated on: 18:56:39 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915765 resources: utime ~2112s, stime ~10s, Rss ~173816, inblocks ~215715, outblocks ~214332 ; . 25 1/data-file.xml 8bb613135ea0068c34e70151a63b5cf8 f8836145ee3b7afa4c38c7a963f359a4f5707f4c ? output ;
T T F F None free 7.408249940026013E+000 7.408249940026013E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249940026013E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249940026013E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249940026013E+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 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Pb 2.072000000000000E+002 pb_pbesol_v1.uspp.F.UPF Ti 4.786700000000000E+001 ti_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 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 3218 F 100929 25533 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 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 2 F 31 26 4.400000000000000E+001 4.371514792647820E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 1.388888888888888E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 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"mass": 47.867, "weights": [1.0], "name": "Ti"}, {"symbols": ["O"], "mass":= 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2": true, "pbc= 1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name": "Pb"}, {"pos= ition": [1.9601385119, 1.9601385119, 1.9601385119], "kind_name": "Ti"}, {"p= osition": [1.9601385119, 1.9601385119, 0.0], "kind_name": "O"}, {"position"= : [1.9601385119, 0.0, 1.9601385119], "kind_name": "O"}, {"position": [0.0, = 1.9601385119, 1.9601385119], "kind_name": "O"}], "cell": [[3.9202770238, 0.= 0, 0.0], [0.0, 3.9202770238, 0.0], [0.0, 0.0, 3.9202770238]]}, "2277": {"re= trieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-s= tdout.txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"46003= 5\", \"wallclock_time_seconds\": 270, \"title\": \"aiida-34715\", \"num_mac= hines\": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"normal\", \"num_m= piprocs\": 8, \"allocated_machines_raw\": \"nid02633\", \"submission_time\"= : {\"date\": \"2014-10-27T18:52:08.000000\", \"timezone\": null}, \"job_own= er\": \"mounet\", \"detailedJobinfo\": \"Detailed jobinfo obtained with com= mand 'sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,Ave= VMSize,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,= End,ExitCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize= ,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,Node= List,NTasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,S= tart,State,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU -= -parsable --jobs=3D460035'\\nReturn Code: 0\\n-----------------------------= --------------------------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveC= PU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExit= Code|Elapsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNod= e|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPU= Task|NCPUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserve= d|ResvCPU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelimit|Total= CPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||00:36:08|2168|0:0|00:04:31|18= :48:10|18:56:39|0:0|31143|ch3|460035|aiida-34715||||||||||8|1|nid02633||365= 42|normal|1|8|00:03:58|00:31:44|1904|18:52:08|COMPLETED|18:48:10|00:00:00|0= 0:00.164|00:30:00|00:01.572|22892|mounet|00:01.408|\\n1|ch3|1134|00:00:00|0= |8524K|77072K|daint||00:04:31|271||00:04:31|18:52:08|18:56:39|0:0|||460035.= batch|batch|8524K|nid02633|0|77072K|nid02633|0|00:00:00|nid02633|0|1|1|nid0= 2633|1||||1|INVALID|INVALID||18:52:08|COMPLETED|18:52:08|00:00:00|00:00.164= ||00:01.572|||00:01.408|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460035\", \= "R\", \"None\", \"daint05\", \"mounet\", \"1\", \"8\", \"nid02633\", \"norm= al\", \"30:00\", \"4:30\", \"2014-10-27T18:52:08\", \"aiida-34715\"], \"ann= otation\": \"None\", \"requested_wallclock_time_seconds\": 1800}", "job_id"= : "460035", "scheduler_state": "DONE", "parser": "quantumespresso.basicpw",= "max_wallclock_seconds": 1800, "jobresource_params": {"num_machines": 1, "= num_mpiprocs_per_machine": 8, "default_mpiprocs_per_machine": 8}, "remote_w= orkdir": "/scratch/daint/mounet/aiida_run/a7/b8/caef-4b3c-4f2a-a132-e12688a= 603f4", "state": "FINISHED", "linkname_retrieved": "retrieved", "custom_sch= eduler_commands": "#SBATCH --account=3Dch3", "retrieve_singlefile_list": []= , "scheduler_lastchecktime": "2014-10-27T17:57:36.856391"}, "2531": {"remot= e_path": "/scratch/daint/mounet/aiida_run/27/a2/db6e-accb-49aa-b710-bcf1d60= 7e5a5"}, "4012": {"CONTROL": {"calculation": "vc-relax", "restart_mode": "f= rom_scratch", "max_seconds": 1710, "wf_collect": true}, "ELECTRONS": {"diag= onalization": "david", "mixing_mode": "plain", "mixing_beta": 0.7, "electro= n_maxstep": 50, "conv_thr": 1e-10}, "SYSTEM": {"nspin": 2, "ecutwfc": 60, "= occupations": "smearing", "degauss": 0.02, "smearing": "gaussian", "startin= g_magnetization": [0.5, 0.5, 0.1], "ecutrho": 600}}, "3988": {"mesh": [6, 6= , 6], "offset": [0.0, 0.0, 0.0]}, "2165": {"retrieve_list": ["aiida.out", "= ./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stder= r.txt"], "last_jobinfo": "{\"job_id\": \"459912\", \"wallclock_time_seconds= \": 946, \"title\": \"aiida-33966\", \"num_machines\": 1, \"job_state\": \"= RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_mac= hines_raw\": \"nid03448\", \"submission_time\": {\"date\": \"2014-10-27T18:= 29:50.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJ= obinfo\": \"Detailed jobinfo obtained with command 'sacct --format=3DAllocC= PUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTim= e,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,= JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,= MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partitio= n,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,S= ystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D459912'\\n= Return Code: 0\\n----------------------------------------------------------= ---\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|= Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|Exi= tCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMS= izeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NT= asks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|St= ate|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3= |1134|||||daint||02:07:28|7648|0:0|00:15:56|17:45:19|18:45:46|0:0|31143|ch3= |459912|aiida-33966||||||||||8|1|nid03448||36542|normal|1|8|00:44:31|05:56:= 08|21368|18:29:50|COMPLETED|17:45:19|00:00:00|00:00.212|00:30:00|00:01.916|= 22892|mounet|00:01.704|\\n1|ch3|1134|00:00:00|0|8520K|77072K|daint||00:15:5= 6|956||00:15:56|18:29:50|18:45:46|0:0|||459912.batch|batch|112828K|nid03448= |0|259868K|nid03448|0|00:00:00|nid03448|0|1|1|nid03448|1||||1|INVALID|INVAL= ID||18:29:50|COMPLETED|18:29:50|00:00:00|00:00.212||00:01.916|||00:01.704|\= \n\\nstderr:\\n\\n\", \"raw_data\": [\"459912\", \"R\", \"None\", \"daint05= \", \"mounet\", \"1\", \"8\", \"nid03448\", \"normal\", \"30:00\", \"15:46\= ", \"2014-10-27T18:29:50\", \"aiida-33966\"], \"annotation\": \"None\", \"r= equested_wallclock_time_seconds\": 1800}", "job_id": "459912", "scheduler_s= tate": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock_seconds"= : 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_machine= ": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/daint= /mounet/aiida_run/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5", "state": "FINISH= ED", "linkname_retrieved": "retrieved", "custom_scheduler_commands": "#SBAT= CH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastcheckti= me": "2014-10-27T17:46:33.571411"}, "1571": {"xml_warnings": [], "inversion= _symmetry": true, "total_magnetization_units": "Bohrmag / cell", "fixed_occ= upations": false, "monkhorst_pack_grid": [6, 6, 6], "number_of_symmetries":= 48, "pointgroup_international": "m-3m", "lsda": true, "pp_check_flag": tru= e, "starting_magnetization": [0.5, 0.5, 0.1], "wall_time": " 4m26.25s "= , "smooth_fft_grid": [40, 40, 40], "k_points_units": "2 pi / Angstrom", "ho= mo_units": "eV", "do_not_use_time_reversal": false, "scf_iterations": 12, "= symmetries_units": "crystal", "pointgroup_schoenflies": "O_h", "wfc_cutoff"= : 816.341503518, "time_reversal_flag": true, "rho_cutoff": 8163.41503518, "= q_real_space": false, "fermi_energy_units": "eV", "number_of_atoms": 5, "mo= nkhorst_pack_offset": [0, 0, 0], "format_version": "1.4.0", "parser_info": = "AiiDA QE Parser v0.1", "absolute_magnetization_units": "Bohrmag / cell", "= energy": -5161.08289791774, "homo": 11.895496528271, "fermi_energy": 11.895= 496528271, "energy_ewald": -3675.72324756695, "no_time_rev_operations": fal= se, "energy_accuracy_units": "eV", "energy_one_electron_units": "eV", "wall= _time_seconds": 266.25, "constraint_mag": 0, "absolute_magnetization": 0.0,= "charge_density": "./charge-density.dat", "total_magnetization": 0.0, "tet= rahedron_method": false, "energy_hartree_units": "eV", "smearing_method": t= rue, "lkpoint_dir": true, "non_colinear_calculation": false, "rho_cutoff_un= its": "eV", "magnetization_angle2": [0.0, 0.0, 0.0], "magnetization_angle1"= : [0.0, 0.0, 0.0], "number_of_bands": 26, "spin_orbit_domag": false, "wfc_c= utoff_units": "eV", "fft_grid": [60, 60, 60], "number_of_bravais_symmetries= ": 48, "beta_real_space": false, "energy_threshold": 3.75e-13, "forces_unit= s": "ev / angstrom", "has_dipole_correction": false, "dft_exchange_correlat= ion": "SLA PW PSX PSC", "parser_warnings": [], "ethr": [], "spin_orbit_= calculation": false, "has_electric_field": false, "format_name": "qexml", "= total_force": 0.0, "number_of_electrons": 44.0, "energy_hartree": 923.45102= 2486133, "symmetries": [{"symmetry_number": 0, "t_rev": "0"}, {"symmetry_nu= mber": 33, "t_rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetry= _number": 35, "t_rev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symme= try_number": 37, "t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"sy= mmetry_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_number": 48, "t_r= ev": "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_numbe= r": 32, "t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_nu= mber": 34, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry= _number": 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symme= try_number": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"sy= mmetry_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_number": 49, "t_r= ev": "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"}], "energy_smearing": -2.176910676048e-06, "number_of_spi= n_components": 2, "energy_xc": -1384.53869801675, "energy_ewald_units": "eV= ", "number_of_species": 3, "energy_smearing_units": "eV", "warnings": [], "= lda_plus_u_calculation": false, "volume": 60.2490594780703, "stress": [[-0.= 0157402407799897, 0.0, 0.0], [0.0, -0.0157402407799897, 0.0], [0.0, 0.0, -0= .0157402407799897]], "creator_name": "pwscf", "energy_accuracy": 5.03410593= 8361e-11, "number_of_atomic_wfc": 31, "creator_version": "5.1", "stress_uni= ts": "GPascal", "energy_one_electron": -1024.27197277932, "total_force_unit= s": "ev / angstrom", "number_of_k_points": 20, "energy_units": "eV", "energ= y_xc_units": "eV"}, "1570": {"array|energy_accuracy": [2], "array|energy_xc= ": [2], "array|lattice_vectors_relax": [1, 3, 3], "array|energy_threshold":= [2], "array|energy_one_electron": [2], "array|energy_smearing": [2], "arra= y|atomic_positions_relax": [1, 5, 3], "array|fermi_energy": [2], "array|ato= mic_species_name": [5], "array|forces": [2, 5, 3], "array|scf_iterations": = [2], "array|energy_ewald": [2], "array|absolute_magnetization": [2], "array= |energy_hartree": [2], "array|energy": [2], "array|total_magnetization": [2= ], "array|total_force": [2], "array|stress": [2, 3, 3]}, "2161": {"cmdline"= : ["-nk", "8"]}}} ; quoted-printable 27 aiida/metadata.json 8d14255a6837daee24c392f1729c8459 62d2c4483a043d9bb2d156d6ae1ff61480670f53 ? ? '{"export_version": "0.2", "aiida_version": "0.8.0rc2", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 28 aiida/nodes/ . . ? ? . . 29 aiida/nodes/0c/ . . ? ? . . 30 aiida/nodes/0c/d5/ . . ? ? . . 31 aiida/nodes/0c/d5/20c7-b63c-4f19-bedd-136ec4cc3207/ . . ? ? . . 32 aiida/nodes/0c/d5/20c7-b63c-4f19-bedd-136ec4cc3207/path/ . . ? ? . . 33 aiida/nodes/0c/d5/20c7-b63c-4f19-bedd-136ec4cc3207/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 34 aiida/nodes/0c/d5/20c7-b63c-4f19-bedd-136ec4cc3207/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 35 aiida/nodes/0c/d5/20c7-b63c-4f19-bedd-136ec4cc3207/path/aiida.out 620771e38b680129a2c491bd68a80307 1125e65119a972b47101bf02c0372ea017137a0c ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:29:56 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 2701 1085 325 105015 26745 4385 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5481 (a.u.) for type 1 new r_m : 0.2917 (alat units) 2.1893 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.5481 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5059 a.u. unit-cell volume = 422.8716 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.505901 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 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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: 105015 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26745 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 3362, 26) NL pseudopotentials 3.85 Mb ( 3362, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.80 Mb ( 105015) G-vector shells 0.80 Mb ( 105015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.34 Mb ( 3362, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018226 Check: negative starting charge=(component2): -0.009320 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.865E-02 9.537E-03 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 87.2 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): 1.309E-02 1.042E-02 Magnetic moment per site: atom: 1 charge: 10.9975 magn: 1.9030 constr: 0.0000 atom: 2 charge: 8.7566 magn: 0.2873 constr: 0.0000 atom: 3 charge: 5.5220 magn: 1.0630 constr: 0.0000 atom: 4 charge: 5.5220 magn: 1.0630 constr: 0.0000 atom: 5 charge: 5.5220 magn: 1.0630 constr: 0.0000 total cpu time spent up to now is 21.3 secs total energy = -378.63375293 Ry Harris-Foulkes estimate = -378.41948946 Ry estimated scf accuracy < 1.72391321 Ry total magnetization = 1.19 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 3.7 negative rho (up, down): 1.413E-02 1.225E-02 Magnetic moment per site: atom: 1 charge: 11.2816 magn: 1.1048 constr: 0.0000 atom: 2 charge: 8.5977 magn: 0.1102 constr: 0.0000 atom: 3 charge: 5.3350 magn: 0.7081 constr: 0.0000 atom: 4 charge: 5.3350 magn: 0.7081 constr: 0.0000 atom: 5 charge: 5.3350 magn: 0.7081 constr: 0.0000 total cpu time spent up to now is 28.7 secs total energy = -378.99049877 Ry Harris-Foulkes estimate = -379.42535605 Ry estimated scf accuracy < 1.01618468 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.0 negative rho (up, down): 1.390E-02 1.301E-02 Magnetic moment per site: atom: 1 charge: 11.2817 magn: 0.1004 constr: 0.0000 atom: 2 charge: 8.4610 magn: -0.1132 constr: 0.0000 atom: 3 charge: 5.4497 magn: 0.2098 constr: 0.0000 atom: 4 charge: 5.4497 magn: 0.2098 constr: 0.0000 atom: 5 charge: 5.4497 magn: 0.2098 constr: 0.0000 total cpu time spent up to now is 35.9 secs total energy = -379.28694391 Ry Harris-Foulkes estimate = -379.28219496 Ry estimated scf accuracy < 0.13897923 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.86 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 4.8 negative rho (up, down): 1.339E-02 1.262E-02 Magnetic moment per site: atom: 1 charge: 11.2685 magn: -0.0444 constr: 0.0000 atom: 2 charge: 8.5868 magn: -0.1457 constr: 0.0000 atom: 3 charge: 5.4098 magn: 0.1263 constr: 0.0000 atom: 4 charge: 5.4098 magn: 0.1263 constr: 0.0000 atom: 5 charge: 5.4098 magn: 0.1263 constr: 0.0000 total cpu time spent up to now is 43.3 secs total energy = -379.24555949 Ry Harris-Foulkes estimate = -379.38730666 Ry estimated scf accuracy < 0.53694643 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.56 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 3.8 negative rho (up, down): 1.320E-02 1.272E-02 Magnetic moment per site: atom: 1 charge: 11.2551 magn: -0.0567 constr: 0.0000 atom: 2 charge: 8.5740 magn: -0.0959 constr: 0.0000 atom: 3 charge: 5.4124 magn: 0.0608 constr: 0.0000 atom: 4 charge: 5.4124 magn: 0.0608 constr: 0.0000 atom: 5 charge: 5.4124 magn: 0.0608 constr: 0.0000 total cpu time spent up to now is 50.5 secs total energy = -379.32697834 Ry Harris-Foulkes estimate = -379.32656599 Ry estimated scf accuracy < 0.00396483 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.31 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 4.8 negative rho (up, down): 1.309E-02 1.291E-02 Magnetic moment per site: atom: 1 charge: 11.2528 magn: -0.0075 constr: 0.0000 atom: 2 charge: 8.5724 magn: -0.0231 constr: 0.0000 atom: 3 charge: 5.4139 magn: 0.0183 constr: 0.0000 atom: 4 charge: 5.4139 magn: 0.0183 constr: 0.0000 atom: 5 charge: 5.4139 magn: 0.0183 constr: 0.0000 total cpu time spent up to now is 58.1 secs total energy = -379.32839516 Ry Harris-Foulkes estimate = -379.32786143 Ry estimated scf accuracy < 0.00043657 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 4.1 negative rho (up, down): 1.304E-02 1.302E-02 Magnetic moment per site: atom: 1 charge: 11.2534 magn: 0.0002 constr: 0.0000 atom: 2 charge: 8.5722 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.4135 magn: 0.0008 constr: 0.0000 atom: 4 charge: 5.4135 magn: 0.0008 constr: 0.0000 atom: 5 charge: 5.4135 magn: 0.0008 constr: 0.0000 total cpu time spent up to now is 65.4 secs total energy = -379.32873230 Ry Harris-Foulkes estimate = -379.32871026 Ry estimated scf accuracy < 0.00003816 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 = 8.67E-08, avg # of iterations = 4.3 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2538 magn: -0.0001 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.4132 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4132 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4132 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 73.0 secs total energy = -379.32877236 Ry Harris-Foulkes estimate = -379.32877295 Ry estimated scf accuracy < 0.00000238 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 3.8 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2537 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 80.4 secs total energy = -379.32877318 Ry Harris-Foulkes estimate = -379.32877323 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 3.6 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2536 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 87.8 secs total energy = -379.32877321 Ry Harris-Foulkes estimate = -379.32877322 Ry estimated scf accuracy < 5.7E-09 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 = 1.30E-11, avg # of iterations = 4.2 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2536 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 95.5 secs total energy = -379.32877322 Ry Harris-Foulkes estimate = -379.32877322 Ry estimated scf accuracy < 2.8E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-13, avg # of iterations = 3.7 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.2536 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5727 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.4133 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.4133 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 102.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -46.2202 -22.5622 -22.5622 -22.5622 -7.3207 -6.2466 -6.2466 -5.0819 -5.0819 -5.0819 -4.9283 -4.9283 4.4428 6.6027 6.6027 6.6027 8.9904 8.9904 8.9904 9.4691 9.4691 9.4691 12.0356 12.0356 12.0356 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3303 PWs) bands (ev): -46.2200 -22.5763 -22.5616 -22.5616 -7.1985 -6.2031 -6.1999 -5.0922 -5.0922 -5.0810 -4.9814 -4.9230 3.9925 6.7115 6.7115 6.8537 8.7146 8.7146 8.9279 9.1061 9.4012 9.4012 12.0373 12.5179 12.5179 14.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3346 PWs) bands (ev): -46.2196 -22.6043 -22.5605 -22.5605 -6.9367 -6.1203 -6.0916 -5.1126 -5.1126 -5.1022 -5.0794 -4.9151 3.4128 6.3306 7.0022 7.0022 8.0979 8.0979 8.8085 9.4495 9.4495 9.6517 12.0406 13.3192 13.3192 14.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -46.2194 -22.6182 -22.5600 -22.5600 -6.7937 -6.0838 -6.0261 -5.1741 -5.1228 -5.1228 -5.0785 -4.9128 3.2067 5.8767 7.3020 7.3020 7.6673 7.6673 8.7513 9.4947 9.4947 10.4042 12.0423 13.0685 13.6828 13.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3295 PWs) bands (ev): -46.2198 -22.5759 -22.5755 -22.5611 -7.0815 -6.1706 -6.1553 -5.1060 -5.0919 -5.0911 -4.9710 -4.9472 3.7009 6.6051 6.8205 7.0913 8.2205 8.6028 8.6891 9.1640 9.1743 9.4426 12.4896 12.5516 12.8474 14.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3326 PWs) bands (ev): -46.2194 -22.6036 -22.5745 -22.5599 -6.8407 -6.0964 -6.0611 -5.1316 -5.1124 -5.0902 -5.0167 -4.9404 3.2464 6.3119 6.9386 7.1092 7.6703 8.1139 8.5951 9.1093 9.2021 9.8241 12.5252 13.3244 13.4999 14.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3340 PWs) bands (ev): -46.2192 -22.6174 -22.5739 -22.5594 -6.7183 -6.0341 -6.0277 -5.1587 -5.1227 -5.0896 -5.0264 -4.9429 3.0672 5.8895 7.2076 7.2133 7.4233 7.6889 8.7695 9.1419 9.1591 10.0896 12.5292 13.6880 13.6889 13.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3321 PWs) bands (ev): -46.2190 -22.6023 -22.6020 -22.5588 -6.6882 -6.0254 -5.9485 -5.1219 -5.1121 -5.1114 -5.0014 -4.9035 2.9397 6.3112 6.3446 7.3757 7.5001 7.7449 8.0457 8.6795 9.5434 9.7198 13.3030 13.3600 13.9078 14.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3314 PWs) bands (ev): -46.2188 -22.6159 -22.6015 -22.5582 -6.6409 -5.9315 -5.9007 -5.1338 -5.1224 -5.1115 -5.0115 -4.8633 2.8002 5.8926 6.3790 7.2689 7.6839 7.7576 7.7936 8.6012 9.2716 9.9046 13.3357 13.6984 14.1487 14.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -46.2186 -22.6152 -22.6152 -22.5576 -6.6365 -5.8258 -5.8258 -5.1345 -5.1223 -5.1223 -5.0436 -4.7927 2.6726 5.7690 6.1039 7.4226 7.4226 7.8250 7.8250 8.3466 8.8687 10.1378 13.7036 13.7036 14.3517 15.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -46.2196 -22.5754 -22.5749 -22.5749 -6.9666 -6.1348 -6.1348 -5.1110 -5.1110 -5.0839 -4.9524 -4.9524 3.5259 6.5949 6.5949 7.2558 7.9920 7.9920 9.0969 9.0969 9.1921 9.2445 12.8205 12.8361 12.8361 15.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3320 PWs) bands (ev): -46.2192 -22.6029 -22.5740 -22.5738 -6.7364 -6.0928 -6.0531 -5.1364 -5.1026 -5.0655 -4.9767 -4.9346 3.1974 6.3118 6.5404 6.8998 7.5408 7.8774 8.5805 9.2322 9.3470 9.5825 12.7199 13.4306 13.4528 14.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3316 PWs) bands (ev): -46.2190 -22.6167 -22.5733 -22.5732 -6.6245 -6.0714 -6.0027 -5.1421 -5.0964 -5.0423 -4.9963 -4.9406 3.0519 5.8974 6.4911 6.9444 7.4091 8.0811 8.2345 9.2824 9.3495 9.6961 12.6272 13.7463 13.7822 14.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3329 PWs) bands (ev): -46.2188 -22.6017 -22.6014 -22.5727 -6.5683 -6.0615 -6.0010 -5.1223 -5.0960 -5.0256 -4.9433 -4.8809 3.0594 6.2403 6.3119 6.3613 6.8725 7.5800 8.7536 9.0191 9.2663 9.7290 13.1718 13.3974 13.7525 14.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3312 PWs) bands (ev): -46.2186 -22.6153 -22.6008 -22.5721 -6.5192 -6.0215 -5.9554 -5.1175 -5.0789 -5.0017 -4.9544 -4.8413 2.9767 5.8891 6.2314 6.2857 6.7464 7.6275 8.4648 9.0065 9.1155 9.8846 13.2477 13.6480 13.9826 15.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev): -46.2184 -22.6145 -22.6145 -22.5715 -6.5149 -5.9335 -5.9335 -5.1105 -5.0423 -4.9815 -4.9815 -4.7689 2.9172 5.7560 6.1080 6.3200 6.3200 7.6290 8.0834 8.9681 8.9681 10.1272 13.6275 13.6275 14.1508 15.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3296 PWs) bands (ev): -46.2184 -22.6005 -22.6001 -22.6001 -6.3541 -6.0895 -6.0895 -5.0800 -5.0800 -4.9064 -4.8264 -4.8264 3.2976 5.7477 5.7477 6.2149 6.5757 6.5757 7.9242 9.6539 9.6539 9.7950 13.2653 13.6855 13.6855 15.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3316 PWs) bands (ev): -46.2182 -22.6140 -22.5997 -22.5995 -6.2975 -6.1281 -6.0463 -5.0743 -5.0571 -4.8242 -4.8199 -4.7708 3.4015 5.4890 5.6917 5.8453 6.4566 6.5512 7.2947 9.7167 9.7586 9.9214 13.5074 13.7098 13.9313 16.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3316 PWs) bands (ev): -46.2180 -22.6133 -22.6133 -22.5990 -6.2688 -6.0855 -6.0855 -5.0624 -5.0397 -4.7610 -4.7610 -4.7067 3.6503 5.4185 5.4185 5.6824 6.1163 6.4813 6.5050 9.8446 9.8446 10.1060 13.7868 13.7868 14.0317 16.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -46.2178 -22.6127 -22.6127 -22.6127 -6.1459 -6.1459 -6.1459 -5.0383 -5.0383 -4.6652 -4.6652 -4.6652 4.6718 5.0925 5.0925 5.0925 5.5400 6.1204 6.1204 10.0955 10.0955 10.0955 14.0033 14.0033 14.0033 16.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -46.2202 -22.5622 -22.5622 -22.5622 -7.3207 -6.2466 -6.2466 -5.0819 -5.0819 -5.0819 -4.9283 -4.9283 4.4428 6.6027 6.6027 6.6027 8.9904 8.9904 8.9904 9.4691 9.4691 9.4691 12.0356 12.0356 12.0356 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3303 PWs) bands (ev): -46.2200 -22.5763 -22.5616 -22.5616 -7.1985 -6.2031 -6.1999 -5.0922 -5.0922 -5.0810 -4.9814 -4.9230 3.9925 6.7115 6.7115 6.8537 8.7146 8.7146 8.9279 9.1061 9.4012 9.4012 12.0372 12.5179 12.5179 14.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3346 PWs) bands (ev): -46.2196 -22.6043 -22.5605 -22.5605 -6.9367 -6.1203 -6.0916 -5.1126 -5.1126 -5.1022 -5.0794 -4.9151 3.4128 6.3306 7.0022 7.0022 8.0979 8.0979 8.8085 9.4495 9.4495 9.6517 12.0406 13.3192 13.3192 14.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -46.2194 -22.6182 -22.5600 -22.5600 -6.7937 -6.0838 -6.0261 -5.1741 -5.1228 -5.1228 -5.0785 -4.9128 3.2067 5.8767 7.3020 7.3020 7.6673 7.6673 8.7514 9.4947 9.4947 10.4042 12.0423 13.0685 13.6828 13.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3295 PWs) bands (ev): -46.2198 -22.5759 -22.5755 -22.5611 -7.0815 -6.1706 -6.1553 -5.1060 -5.0919 -5.0911 -4.9710 -4.9472 3.7009 6.6051 6.8205 7.0913 8.2205 8.6028 8.6891 9.1640 9.1743 9.4426 12.4896 12.5516 12.8474 14.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3326 PWs) bands (ev): -46.2194 -22.6036 -22.5745 -22.5599 -6.8407 -6.0964 -6.0611 -5.1316 -5.1124 -5.0902 -5.0167 -4.9404 3.2464 6.3119 6.9386 7.1092 7.6703 8.1139 8.5951 9.1093 9.2021 9.8241 12.5252 13.3244 13.4999 14.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3340 PWs) bands (ev): -46.2192 -22.6174 -22.5739 -22.5594 -6.7183 -6.0341 -6.0277 -5.1587 -5.1227 -5.0896 -5.0264 -4.9429 3.0672 5.8895 7.2076 7.2133 7.4233 7.6889 8.7695 9.1419 9.1591 10.0896 12.5292 13.6880 13.6889 13.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3321 PWs) bands (ev): -46.2190 -22.6024 -22.6020 -22.5588 -6.6882 -6.0254 -5.9485 -5.1219 -5.1121 -5.1114 -5.0014 -4.9035 2.9397 6.3112 6.3446 7.3757 7.5001 7.7449 8.0457 8.6795 9.5434 9.7198 13.3030 13.3600 13.9078 14.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3314 PWs) bands (ev): -46.2188 -22.6159 -22.6015 -22.5582 -6.6409 -5.9315 -5.9007 -5.1338 -5.1224 -5.1115 -5.0115 -4.8633 2.8002 5.8926 6.3790 7.2689 7.6839 7.7576 7.7936 8.6012 9.2716 9.9046 13.3357 13.6984 14.1487 14.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -46.2186 -22.6152 -22.6152 -22.5576 -6.6365 -5.8258 -5.8258 -5.1345 -5.1223 -5.1223 -5.0436 -4.7927 2.6726 5.7690 6.1039 7.4226 7.4226 7.8250 7.8250 8.3466 8.8687 10.1378 13.7036 13.7036 14.3517 15.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -46.2196 -22.5754 -22.5749 -22.5749 -6.9666 -6.1348 -6.1348 -5.1110 -5.1110 -5.0839 -4.9524 -4.9524 3.5259 6.5949 6.5949 7.2558 7.9920 7.9920 9.0969 9.0969 9.1921 9.2445 12.8205 12.8361 12.8361 15.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3320 PWs) bands (ev): -46.2192 -22.6029 -22.5740 -22.5738 -6.7364 -6.0928 -6.0531 -5.1364 -5.1026 -5.0655 -4.9767 -4.9346 3.1974 6.3118 6.5404 6.8998 7.5408 7.8774 8.5805 9.2322 9.3470 9.5825 12.7199 13.4305 13.4528 14.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3316 PWs) bands (ev): -46.2190 -22.6167 -22.5733 -22.5732 -6.6245 -6.0714 -6.0027 -5.1421 -5.0964 -5.0423 -4.9963 -4.9406 3.0519 5.8974 6.4911 6.9444 7.4091 8.0811 8.2345 9.2824 9.3495 9.6961 12.6272 13.7463 13.7822 14.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3329 PWs) bands (ev): -46.2188 -22.6017 -22.6014 -22.5727 -6.5683 -6.0615 -6.0010 -5.1223 -5.0960 -5.0256 -4.9433 -4.8809 3.0594 6.2403 6.3119 6.3613 6.8725 7.5800 8.7536 9.0191 9.2663 9.7290 13.1718 13.3974 13.7525 14.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3312 PWs) bands (ev): -46.2186 -22.6153 -22.6009 -22.5721 -6.5192 -6.0215 -5.9554 -5.1175 -5.0789 -5.0017 -4.9544 -4.8413 2.9767 5.8891 6.2314 6.2857 6.7464 7.6275 8.4648 9.0065 9.1155 9.8846 13.2477 13.6480 13.9826 15.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev): -46.2184 -22.6145 -22.6145 -22.5715 -6.5149 -5.9335 -5.9335 -5.1105 -5.0423 -4.9815 -4.9815 -4.7689 2.9172 5.7559 6.1080 6.3200 6.3200 7.6290 8.0834 8.9681 8.9681 10.1272 13.6275 13.6275 14.1508 15.7625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3296 PWs) bands (ev): -46.2184 -22.6005 -22.6001 -22.6001 -6.3541 -6.0895 -6.0895 -5.0800 -5.0800 -4.9064 -4.8264 -4.8264 3.2976 5.7477 5.7477 6.2149 6.5757 6.5757 7.9242 9.6539 9.6539 9.7950 13.2653 13.6855 13.6855 15.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3316 PWs) bands (ev): -46.2182 -22.6140 -22.5997 -22.5995 -6.2975 -6.1281 -6.0463 -5.0743 -5.0571 -4.8242 -4.8199 -4.7708 3.4015 5.4890 5.6917 5.8453 6.4566 6.5512 7.2947 9.7167 9.7586 9.9214 13.5074 13.7098 13.9313 16.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3316 PWs) bands (ev): -46.2180 -22.6133 -22.6133 -22.5990 -6.2688 -6.0855 -6.0855 -5.0624 -5.0397 -4.7610 -4.7610 -4.7067 3.6503 5.4185 5.4185 5.6824 6.1163 6.4813 6.5050 9.8446 9.8446 10.1060 13.7867 13.7867 14.0317 16.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -46.2178 -22.6127 -22.6127 -22.6127 -6.1459 -6.1459 -6.1459 -5.0383 -5.0383 -4.6652 -4.6652 -4.6652 4.6718 5.0925 5.0925 5.0925 5.5400 6.1204 6.1204 10.0955 10.0955 10.0955 14.0033 14.0033 14.0033 16.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1830 ev ! total energy = -379.32877322 Ry Harris-Foulkes estimate = -379.32877322 Ry estimated scf accuracy < 1.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -80.43680335 Ry hartree contribution = 69.37739338 Ry xc contribution = -101.62343428 Ry ewald contribution = -266.64592888 Ry smearing contrib. (-TS) = -0.00000009 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.304E-02 1.304E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.304E-02 1.304E-02 total stress (Ry/bohr**3) (kbar) P= -68.76 -0.00046740 0.00000000 0.00000000 -68.76 0.00 0.00 0.00000000 -0.00046740 0.00000000 0.00 -68.76 0.00 0.00000000 0.00000000 -0.00046740 0.00 0.00 -68.76 kinetic stress (kbar) 21642.98 0.00 0.00 0.00 21642.98 0.00 0.00 0.00 21642.98 local stress (kbar) 1200.72 -0.00 -0.00 -0.00 1200.72 -0.00 -0.00 -0.00 1200.72 nonloc. stress (kbar) 7260.89 0.00 0.00 0.00 7260.89 0.00 0.00 0.00 7260.89 hartree stress (kbar) 8044.81 -0.00 0.00 -0.00 8044.81 0.00 0.00 0.00 8044.81 exc-cor stress (kbar) 10643.12 -0.00 0.00 -0.00 10643.12 0.00 0.00 0.00 10643.12 corecor stress (kbar) -17941.76 0.00 0.00 0.00 -17941.76 -0.00 0.00 -0.00 -17941.76 ewald stress (kbar) -30919.52 -0.00 0.00 -0.00 -30919.52 0.00 0.00 0.00 -30919.52 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 = -379.3287732175 Ry new trust radius = 0.0480580848 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 408.22028 a.u.^3 ( 60.49200 Ang^3 ) CELL_PARAMETERS (angstrom) 3.925539250 0.000000000 0.000000000 0.000000000 3.925539250 0.000000000 0.000000000 0.000000000 3.925539250 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.962769625 1.962769625 1.962769625 O 1.962769625 1.962769625 0.000000000 O 1.962769625 0.000000000 1.962769625 O 0.000000000 1.962769625 1.962769625 Writing output data file aiida.save Check: negative starting charge=(component1): -0.027546 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge=(component1): -0.027527 negative rho (up, down): 1.253E-02 1.253E-02 extrapolated charge 42.45677, renormalised to 44.00000 total cpu time spent up to now is 167.3 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.4 negative rho (up, down): 1.131E-02 1.131E-02 Magnetic moment per site: atom: 1 charge: 11.1896 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.9385 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3876 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3876 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3876 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 176.0 secs total energy = -378.99304088 Ry Harris-Foulkes estimate = -381.65564378 Ry estimated scf accuracy < 0.27106249 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 4.8 negative rho (up, down): 1.201E-02 1.201E-02 Magnetic moment per site: atom: 1 charge: 11.2119 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.6700 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.4198 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.4198 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.4198 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 183.7 secs total energy = -379.30381912 Ry Harris-Foulkes estimate = -379.66041635 Ry estimated scf accuracy < 0.88841082 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 4.0 negative rho (up, down): 1.223E-02 1.223E-02 Magnetic moment per site: atom: 1 charge: 11.2163 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.6313 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3958 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3958 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3958 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 191.1 secs total energy = -379.35096280 Ry Harris-Foulkes estimate = -379.37833566 Ry estimated scf accuracy < 0.13326414 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.0 negative rho (up, down): 1.253E-02 1.253E-02 Magnetic moment per site: atom: 1 charge: 11.2105 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5701 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3920 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3920 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3920 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 197.9 secs total energy = -379.33150177 Ry Harris-Foulkes estimate = -379.35427277 Ry estimated scf accuracy < 0.07485418 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.4 negative rho (up, down): 1.266E-02 1.266E-02 Magnetic moment per site: atom: 1 charge: 11.2061 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5490 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3885 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3885 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3885 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 204.9 secs total energy = -379.33258588 Ry Harris-Foulkes estimate = -379.33641283 Ry estimated scf accuracy < 0.01519527 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 3.0 negative rho (up, down): 1.279E-02 1.279E-02 Magnetic moment per site: atom: 1 charge: 11.2047 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5394 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3851 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3851 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3851 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 212.0 secs total energy = -379.33270013 Ry Harris-Foulkes estimate = -379.33377601 Ry estimated scf accuracy < 0.00425980 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 3.5 negative rho (up, down): 1.276E-02 1.276E-02 Magnetic moment per site: atom: 1 charge: 11.2048 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5368 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3848 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3848 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3848 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 219.1 secs total energy = -379.33292822 Ry Harris-Foulkes estimate = -379.33305466 Ry estimated scf accuracy < 0.00131092 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 2.3 negative rho (up, down): 1.296E-02 1.296E-02 Magnetic moment per site: atom: 1 charge: 11.2029 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5292 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3831 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3831 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3831 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 226.1 secs total energy = -379.33258029 Ry Harris-Foulkes estimate = -379.33296769 Ry estimated scf accuracy < 0.00092838 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 3.5 negative rho (up, down): 1.315E-02 1.315E-02 Magnetic moment per site: atom: 1 charge: 11.2018 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5288 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3814 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3814 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3814 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 233.2 secs total energy = -379.33265216 Ry Harris-Foulkes estimate = -379.33270108 Ry estimated scf accuracy < 0.00010227 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.9 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.2021 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5280 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3813 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3813 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3813 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 240.6 secs total energy = -379.33267544 Ry Harris-Foulkes estimate = -379.33267725 Ry estimated scf accuracy < 0.00000519 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 = 1.18E-08, avg # of iterations = 4.0 negative rho (up, down): 1.315E-02 1.315E-02 Magnetic moment per site: atom: 1 charge: 11.2020 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5288 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3812 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3812 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3812 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 247.9 secs total energy = -379.33267598 Ry Harris-Foulkes estimate = -379.33267720 Ry estimated scf accuracy < 0.00000493 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.8 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.2026 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5286 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3808 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3808 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3808 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 254.9 secs total energy = -379.33267566 Ry Harris-Foulkes estimate = -379.33267682 Ry estimated scf accuracy < 0.00000169 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 = 3.84E-09, avg # of iterations = 3.3 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 262.2 secs total energy = -379.33267615 Ry Harris-Foulkes estimate = -379.33267655 Ry estimated scf accuracy < 0.00000117 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 = 2.67E-09, avg # of iterations = 2.8 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5288 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 269.1 secs total energy = -379.33267624 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 4.0 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 276.5 secs total energy = -379.33267626 Ry Harris-Foulkes estimate = -379.33267629 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.9 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 283.6 secs total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-12, avg # of iterations = 5.2 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 291.1 secs total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-13, avg # of iterations = 2.4 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 298.2 secs total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 1.0E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-13, avg # of iterations = 1.5 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.2025 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3809 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3809 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 305.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.5343 -21.9017 -21.9017 -21.9017 -6.9564 -5.8076 -5.8076 -4.4530 -4.4530 -4.4530 -4.3024 -4.3024 5.0987 7.0375 7.0375 7.0375 9.4617 9.4617 9.4617 10.0191 10.0191 10.0191 12.6537 12.6537 12.6537 14.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 3303 PWs) bands (ev): -45.5340 -21.9185 -21.9010 -21.9010 -6.8247 -5.7593 -5.7567 -4.4650 -4.4650 -4.4520 -4.3587 -4.2947 4.5699 7.1478 7.1478 7.3563 9.1854 9.1854 9.3994 9.6401 9.9428 9.9428 12.6547 13.1626 13.1626 15.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3373 ( 3346 PWs) bands (ev): -45.5335 -21.9519 -21.8997 -21.8997 -6.5441 -5.6573 -5.6488 -4.4890 -4.4890 -4.4851 -4.4500 -4.2816 3.9316 6.7921 7.4356 7.4356 8.5728 8.5728 9.2804 9.9840 9.9840 10.2533 12.6568 14.0111 14.0111 14.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5059 ( 3362 PWs) bands (ev): -45.5333 -21.9685 -21.8990 -21.8990 -6.3921 -5.6111 -5.5835 -4.5584 -4.5009 -4.5009 -4.4490 -4.2767 3.7131 6.2989 7.7061 7.7061 8.1714 8.1714 9.2235 10.0290 10.0290 11.0658 12.6579 13.7360 14.3978 14.3978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 3295 PWs) bands (ev): -45.5338 -21.9180 -21.9175 -21.9003 -6.6983 -5.7255 -5.7045 -4.4819 -4.4648 -4.4638 -4.3455 -4.3193 4.2403 7.0424 7.2595 7.6201 8.6835 9.0630 9.1909 9.6497 9.7158 9.9890 13.1325 13.1977 13.5115 15.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3373 ( 3326 PWs) bands (ev): -45.5333 -21.9511 -21.9163 -21.8989 -6.4393 -5.6438 -5.5975 -4.5119 -4.4888 -4.4628 -4.3917 -4.3082 3.7398 6.7600 7.4054 7.5490 8.1258 8.5793 9.0966 9.6391 9.6929 10.4262 13.1691 14.0167 14.2029 15.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5059 ( 3340 PWs) bands (ev): -45.5330 -21.9676 -21.9156 -21.8982 -6.3088 -5.5831 -5.5508 -4.5410 -4.5009 -4.4620 -4.4018 -4.3080 3.5472 6.3135 7.6266 7.6997 7.8357 8.1849 9.2690 9.6501 9.6684 10.7365 13.1730 14.3786 14.4035 14.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373 0.3373 ( 3321 PWs) bands (ev): -45.5328 -21.9496 -21.9491 -21.8975 -6.2738 -5.5588 -5.4723 -4.5013 -4.4887 -4.4877 -4.3692 -4.2724 3.3919 6.7696 6.7850 7.8249 7.9540 8.1893 8.4912 9.2154 10.1633 10.2339 13.9936 14.0549 14.6340 15.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373-0.5059 ( 3314 PWs) bands (ev): -45.5325 -21.9657 -21.9485 -21.8968 -6.2225 -5.4575 -5.4153 -4.5132 -4.5008 -4.4879 -4.3777 -4.2290 3.2360 6.3273 6.8197 7.7008 8.1142 8.2272 8.2390 9.1328 9.8968 10.4365 14.0286 14.4151 14.8903 15.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5059-0.5059 ( 3348 PWs) bands (ev): -45.5323 -21.9648 -21.9648 -21.8961 -6.2166 -5.3365 -5.3365 -4.5140 -4.5007 -4.5007 -4.4087 -4.1526 3.0897 6.2143 6.5130 7.8473 7.8473 8.2652 8.2652 8.8994 9.5093 10.6750 14.4209 14.4209 15.1072 15.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 3320 PWs) bands (ev): -45.5335 -21.9175 -21.9168 -21.9168 -6.5735 -5.6825 -5.6825 -4.4870 -4.4870 -4.4572 -4.3241 -4.3241 4.0461 7.0204 7.0204 7.8015 8.4619 8.4619 9.5997 9.5997 9.7287 9.7523 13.4843 13.4987 13.4987 16.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3373 ( 3320 PWs) bands (ev): -45.5330 -21.9502 -21.9157 -21.9154 -6.3244 -5.6377 -5.5837 -4.5158 -4.4773 -4.4395 -4.3505 -4.3020 3.6818 6.7564 6.9344 7.3581 8.0269 8.3704 9.0754 9.7354 9.8407 10.1803 13.3764 14.1263 14.1530 15.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5059 ( 3316 PWs) bands (ev): -45.5328 -21.9667 -21.9149 -21.9147 -6.2042 -5.6148 -5.5224 -4.5220 -4.4703 -4.4166 -4.3724 -4.3057 3.5225 6.3227 6.8678 7.3934 7.9071 8.5854 8.7110 9.7883 9.8437 10.3196 13.2773 14.4598 14.5036 15.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373 0.3373 ( 3329 PWs) bands (ev): -45.5325 -21.9488 -21.9483 -21.9141 -6.1397 -5.5919 -5.5235 -4.4997 -4.4703 -4.3990 -4.3117 -4.2492 3.5169 6.6435 6.7377 6.7969 7.2946 8.0920 9.3086 9.5084 9.8140 10.2427 13.8488 14.0930 14.4657 15.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373-0.5059 ( 3312 PWs) bands (ev): -45.5323 -21.9649 -21.9477 -21.9134 -6.0859 -5.5458 -5.4680 -4.4941 -4.4511 -4.3766 -4.3225 -4.2068 3.4187 6.3253 6.6053 6.7030 7.1693 8.1413 9.0340 9.5260 9.6097 10.4077 13.9337 14.3558 14.7101 16.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5059-0.5059 ( 3304 PWs) bands (ev): -45.5320 -21.9640 -21.9640 -21.9126 -6.0797 -5.4424 -5.4424 -4.4861 -4.4071 -4.3568 -4.3568 -4.1280 3.3414 6.2025 6.5174 6.6975 6.6975 8.1461 8.6799 9.4544 9.4544 10.6628 14.3372 14.3372 14.8866 16.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373 0.3373 ( 3296 PWs) bands (ev): -45.5320 -21.9473 -21.9469 -21.9469 -5.8989 -5.6117 -5.6117 -4.4510 -4.4510 -4.2744 -4.1922 -4.1922 3.7590 6.0993 6.0993 6.7066 7.0149 7.0149 8.4919 10.1711 10.1711 10.3087 13.9435 14.3979 14.3979 16.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373-0.5059 ( 3316 PWs) bands (ev): -45.5318 -21.9633 -21.9463 -21.9461 -5.8347 -5.6507 -5.5578 -4.4441 -4.4246 -4.1894 -4.1834 -4.1342 3.8559 5.8261 6.0472 6.2909 6.9062 6.9921 7.8416 10.2332 10.2799 10.4428 14.2078 14.4185 14.6599 16.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373-0.5059-0.5059 ( 3316 PWs) bands (ev): -45.5315 -21.9625 -21.9625 -21.9455 -5.8003 -5.5972 -5.5972 -4.4303 -4.4040 -4.1230 -4.1230 -4.0632 4.1010 5.7545 5.7545 6.1381 6.5262 6.9495 6.9997 10.3656 10.3656 10.6385 14.5050 14.5050 14.7648 17.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5059-0.5059-0.5059 ( 3328 PWs) bands (ev): -45.5313 -21.9617 -21.9617 -21.9617 -5.6594 -5.6594 -5.6594 -4.4025 -4.4025 -4.0196 -4.0196 -4.0196 5.3010 5.4123 5.4123 5.4123 5.9989 6.5306 6.5306 10.6263 10.6263 10.6263 14.7359 14.7359 14.7359 17.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.5343 -21.9017 -21.9017 -21.9017 -6.9564 -5.8076 -5.8076 -4.4530 -4.4530 -4.4530 -4.3024 -4.3024 5.0987 7.0375 7.0375 7.0375 9.4617 9.4617 9.4617 10.0191 10.0191 10.0191 12.6537 12.6537 12.6537 14.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 3303 PWs) bands (ev): -45.5340 -21.9185 -21.9010 -21.9010 -6.8247 -5.7593 -5.7567 -4.4650 -4.4650 -4.4520 -4.3587 -4.2947 4.5699 7.1478 7.1478 7.3563 9.1854 9.1854 9.3994 9.6401 9.9428 9.9428 12.6547 13.1626 13.1626 15.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3373 ( 3346 PWs) bands (ev): -45.5335 -21.9519 -21.8997 -21.8997 -6.5441 -5.6573 -5.6488 -4.4890 -4.4890 -4.4851 -4.4500 -4.2816 3.9316 6.7921 7.4356 7.4356 8.5728 8.5728 9.2804 9.9840 9.9840 10.2533 12.6568 14.0111 14.0111 14.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5059 ( 3362 PWs) bands (ev): -45.5333 -21.9685 -21.8990 -21.8990 -6.3921 -5.6111 -5.5835 -4.5584 -4.5009 -4.5009 -4.4490 -4.2767 3.7131 6.2989 7.7061 7.7061 8.1714 8.1714 9.2235 10.0290 10.0290 11.0658 12.6579 13.7360 14.3978 14.3978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 3295 PWs) bands (ev): -45.5338 -21.9180 -21.9175 -21.9003 -6.6983 -5.7255 -5.7045 -4.4819 -4.4648 -4.4638 -4.3455 -4.3193 4.2403 7.0424 7.2595 7.6201 8.6835 9.0630 9.1909 9.6497 9.7158 9.9890 13.1325 13.1977 13.5115 15.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3373 ( 3326 PWs) bands (ev): -45.5333 -21.9511 -21.9163 -21.8989 -6.4393 -5.6438 -5.5975 -4.5119 -4.4888 -4.4628 -4.3917 -4.3082 3.7398 6.7600 7.4054 7.5490 8.1258 8.5793 9.0966 9.6391 9.6929 10.4262 13.1691 14.0167 14.2029 15.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5059 ( 3340 PWs) bands (ev): -45.5330 -21.9676 -21.9156 -21.8982 -6.3088 -5.5831 -5.5508 -4.5410 -4.5009 -4.4620 -4.4018 -4.3080 3.5472 6.3135 7.6266 7.6997 7.8357 8.1849 9.2690 9.6501 9.6684 10.7365 13.1730 14.3786 14.4035 14.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373 0.3373 ( 3321 PWs) bands (ev): -45.5328 -21.9496 -21.9491 -21.8975 -6.2738 -5.5588 -5.4723 -4.5013 -4.4887 -4.4877 -4.3692 -4.2724 3.3919 6.7696 6.7850 7.8249 7.9540 8.1893 8.4912 9.2154 10.1633 10.2339 13.9936 14.0549 14.6340 15.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373-0.5059 ( 3314 PWs) bands (ev): -45.5325 -21.9657 -21.9485 -21.8968 -6.2225 -5.4575 -5.4153 -4.5132 -4.5008 -4.4879 -4.3777 -4.2290 3.2360 6.3273 6.8197 7.7008 8.1142 8.2272 8.2390 9.1328 9.8968 10.4365 14.0286 14.4151 14.8903 15.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5059-0.5059 ( 3348 PWs) bands (ev): -45.5323 -21.9648 -21.9648 -21.8961 -6.2166 -5.3365 -5.3365 -4.5140 -4.5007 -4.5007 -4.4087 -4.1526 3.0897 6.2143 6.5130 7.8473 7.8473 8.2652 8.2652 8.8994 9.5093 10.6750 14.4209 14.4209 15.1072 15.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 3320 PWs) bands (ev): -45.5335 -21.9175 -21.9168 -21.9168 -6.5735 -5.6825 -5.6825 -4.4870 -4.4870 -4.4572 -4.3241 -4.3241 4.0461 7.0204 7.0204 7.8015 8.4619 8.4619 9.5997 9.5997 9.7287 9.7523 13.4843 13.4987 13.4987 16.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3373 ( 3320 PWs) bands (ev): -45.5330 -21.9502 -21.9157 -21.9154 -6.3244 -5.6377 -5.5837 -4.5158 -4.4773 -4.4395 -4.3505 -4.3020 3.6818 6.7564 6.9344 7.3581 8.0269 8.3704 9.0754 9.7354 9.8407 10.1803 13.3764 14.1263 14.1530 15.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5059 ( 3316 PWs) bands (ev): -45.5328 -21.9667 -21.9149 -21.9147 -6.2042 -5.6148 -5.5224 -4.5220 -4.4703 -4.4166 -4.3724 -4.3057 3.5225 6.3227 6.8678 7.3934 7.9071 8.5854 8.7110 9.7883 9.8437 10.3196 13.2773 14.4598 14.5036 15.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373 0.3373 ( 3329 PWs) bands (ev): -45.5325 -21.9488 -21.9483 -21.9141 -6.1397 -5.5919 -5.5235 -4.4997 -4.4703 -4.3990 -4.3117 -4.2492 3.5169 6.6435 6.7377 6.7969 7.2946 8.0920 9.3086 9.5084 9.8140 10.2427 13.8488 14.0930 14.4657 15.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3373-0.5059 ( 3312 PWs) bands (ev): -45.5323 -21.9649 -21.9477 -21.9134 -6.0859 -5.5458 -5.4680 -4.4941 -4.4511 -4.3766 -4.3225 -4.2068 3.4187 6.3253 6.6053 6.7030 7.1693 8.1413 9.0340 9.5260 9.6097 10.4077 13.9337 14.3558 14.7101 16.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5059-0.5059 ( 3304 PWs) bands (ev): -45.5320 -21.9640 -21.9640 -21.9126 -6.0797 -5.4424 -5.4424 -4.4861 -4.4071 -4.3568 -4.3568 -4.1280 3.3414 6.2025 6.5174 6.6975 6.6975 8.1461 8.6799 9.4544 9.4544 10.6628 14.3372 14.3372 14.8866 16.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373 0.3373 ( 3296 PWs) bands (ev): -45.5320 -21.9473 -21.9469 -21.9469 -5.8989 -5.6117 -5.6117 -4.4510 -4.4510 -4.2744 -4.1922 -4.1922 3.7590 6.0993 6.0993 6.7066 7.0149 7.0149 8.4919 10.1711 10.1711 10.3087 13.9435 14.3979 14.3979 16.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373-0.5059 ( 3316 PWs) bands (ev): -45.5318 -21.9633 -21.9463 -21.9461 -5.8347 -5.6507 -5.5578 -4.4441 -4.4246 -4.1894 -4.1834 -4.1342 3.8559 5.8261 6.0472 6.2909 6.9062 6.9921 7.8416 10.2332 10.2799 10.4428 14.2078 14.4185 14.6599 16.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373-0.5059-0.5059 ( 3316 PWs) bands (ev): -45.5315 -21.9625 -21.9625 -21.9455 -5.8003 -5.5972 -5.5972 -4.4303 -4.4040 -4.1230 -4.1230 -4.0632 4.1010 5.7545 5.7545 6.1381 6.5262 6.9495 6.9997 10.3656 10.3656 10.6385 14.5050 14.5050 14.7648 17.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5059-0.5059-0.5059 ( 3328 PWs) bands (ev): -45.5313 -21.9617 -21.9617 -21.9617 -5.6594 -5.6594 -5.6594 -4.4025 -4.4025 -4.0196 -4.0196 -4.0196 5.3010 5.4123 5.4123 5.4123 5.9989 6.5306 6.5306 10.6263 10.6263 10.6263 14.7359 14.7359 14.7359 17.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8212 ev ! total energy = -379.33267627 Ry Harris-Foulkes estimate = -379.33267627 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -75.81271525 Ry hartree contribution = 68.02583185 Ry xc contribution = -101.74724252 Ry ewald contribution = -269.79855021 Ry smearing contrib. (-TS) = -0.00000015 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.312E-02 1.312E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.312E-02 1.312E-02 total stress (Ry/bohr**3) (kbar) P= -7.62 -0.00005183 0.00000000 0.00000000 -7.62 0.00 0.00 0.00000000 -0.00005183 0.00000000 0.00 -7.62 0.00 0.00000000 0.00000000 -0.00005183 0.00 0.00 -7.62 kinetic stress (kbar) 22491.45 0.00 0.00 0.00 22491.45 0.00 0.00 0.00 22491.45 local stress (kbar) 1781.46 -0.00 -0.00 -0.00 1781.46 -0.00 -0.00 -0.00 1781.46 nonloc. stress (kbar) 7530.72 0.00 0.00 0.00 7530.72 0.00 0.00 0.00 7530.72 hartree stress (kbar) 8171.20 0.00 0.00 0.00 8171.20 -0.00 0.00 -0.00 8171.20 exc-cor stress (kbar) 11012.14 0.00 -0.00 0.00 11012.14 -0.00 -0.00 -0.00 11012.14 corecor stress (kbar) -18586.65 -0.00 0.00 -0.00 -18586.65 0.00 0.00 0.00 -18586.65 ewald stress (kbar) -32407.94 -0.00 0.00 -0.00 -32407.94 0.00 0.00 0.00 -32407.94 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 = -379.3287732175 Ry enthalpy new = -379.3326762733 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0058031677 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 406.46406 a.u.^3 ( 60.23176 Ang^3 ) CELL_PARAMETERS (angstrom) 3.919901742 0.000000000 0.000000000 0.000000000 3.919901742 0.000000000 0.000000000 0.000000000 3.919901742 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.959950871 1.959950871 1.959950871 O 1.959950871 1.959950871 0.000000000 O 1.959950871 0.000000000 1.959950871 O 0.000000000 1.959950871 1.959950871 Writing output data file aiida.save Check: negative starting charge=(component1): -0.027527 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge=(component1): -0.027523 negative rho (up, down): 1.306E-02 1.306E-02 extrapolated charge 43.81422, renormalised to 44.00000 total cpu time spent up to now is 370.4 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 negative rho (up, down): 1.304E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 11.1957 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5583 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3825 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3825 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3825 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 378.1 secs total energy = -379.32933456 Ry Harris-Foulkes estimate = -379.60718458 Ry estimated scf accuracy < 0.00242522 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 4.7 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1982 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5317 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3839 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3839 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3839 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 385.9 secs total energy = -379.33183321 Ry Harris-Foulkes estimate = -379.33576679 Ry estimated scf accuracy < 0.01091220 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 3.5 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1984 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5319 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3799 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3799 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3799 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 393.2 secs total energy = -379.33285869 Ry Harris-Foulkes estimate = -379.33315008 Ry estimated scf accuracy < 0.00123931 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-06, avg # of iterations = 1.9 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1974 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5287 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3787 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3787 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3787 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 400.1 secs total energy = -379.33277642 Ry Harris-Foulkes estimate = -379.33292784 Ry estimated scf accuracy < 0.00061839 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.1 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1968 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5256 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3777 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3777 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3777 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 406.9 secs total energy = -379.33271568 Ry Harris-Foulkes estimate = -379.33279777 Ry estimated scf accuracy < 0.00025186 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.9 negative rho (up, down): 1.311E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5246 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3775 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3775 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3775 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 413.8 secs total energy = -379.33272070 Ry Harris-Foulkes estimate = -379.33273215 Ry estimated scf accuracy < 0.00005414 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.2 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5238 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 420.7 secs total energy = -379.33271802 Ry Harris-Foulkes estimate = -379.33272421 Ry estimated scf accuracy < 0.00001869 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-08, avg # of iterations = 2.2 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1962 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 427.6 secs total energy = -379.33271831 Ry Harris-Foulkes estimate = -379.33271950 Ry estimated scf accuracy < 0.00000368 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 3.5 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1962 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 434.7 secs total energy = -379.33271897 Ry Harris-Foulkes estimate = -379.33271897 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.4 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1962 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5232 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 441.6 secs total energy = -379.33271855 Ry Harris-Foulkes estimate = -379.33271899 Ry estimated scf accuracy < 0.00000081 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 = 1.81E-09, avg # of iterations = 3.0 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5231 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 448.8 secs total energy = -379.33271879 Ry Harris-Foulkes estimate = -379.33271875 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 2.5 negative rho (up, down): 1.312E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5230 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 455.8 secs total energy = -379.33271897 Ry Harris-Foulkes estimate = -379.33271880 Ry estimated scf accuracy < 0.00000026 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 = 3.13E-10, avg # of iterations = 2.4 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5228 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 463.0 secs total energy = -379.33271927 Ry Harris-Foulkes estimate = -379.33271900 Ry estimated scf accuracy < 0.00000080 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 = 3.13E-10, avg # of iterations = 2.9 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5228 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 470.1 secs total energy = -379.33271922 Ry Harris-Foulkes estimate = -379.33271930 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5230 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 476.9 secs total energy = -379.33271885 Ry Harris-Foulkes estimate = -379.33271922 Ry estimated scf accuracy < 0.00000148 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 4.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5230 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 484.3 secs total energy = -379.33271886 Ry Harris-Foulkes estimate = -379.33271889 Ry estimated scf accuracy < 0.00000052 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5231 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 491.1 secs total energy = -379.33271881 Ry Harris-Foulkes estimate = -379.33271886 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 497.9 secs total energy = -379.33271865 Ry Harris-Foulkes estimate = -379.33271881 Ry estimated scf accuracy < 0.00000033 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 505.2 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271870 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-12, avg # of iterations = 2.7 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 512.3 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-12, avg # of iterations = 2.8 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 519.3 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-13, avg # of iterations = 4.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 526.6 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 9.2E-11 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-13, avg # of iterations = 2.5 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 533.6 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 3.0E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.2 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 540.6 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 2.4E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 547.5 secs total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 1.2E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 554.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4490 -21.8197 -21.8197 -21.8197 -6.9110 -5.7533 -5.7533 -4.3750 -4.3750 -4.3750 -4.2246 -4.2246 5.1804 7.0918 7.0918 7.0918 9.5204 9.5204 9.5204 10.0879 10.0879 10.0879 12.7305 12.7305 12.7305 15.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4487 -21.8369 -21.8190 -21.8190 -6.7782 -5.7047 -5.7013 -4.3873 -4.3873 -4.3740 -4.2813 -4.2166 4.6412 7.2023 7.2023 7.4197 9.2440 9.2440 9.4581 9.7069 10.0106 10.0106 12.7315 13.2427 13.2427 15.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3346 PWs) bands (ev): -45.4482 -21.8710 -21.8176 -21.8176 -6.4952 -5.5997 -5.5938 -4.4118 -4.4118 -4.4086 -4.3720 -4.2029 3.9957 6.8500 7.4895 7.4895 8.6322 8.6322 9.3393 10.0509 10.0509 10.3287 12.7334 14.0972 14.0972 14.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4479 -21.8879 -21.8169 -21.8169 -6.3421 -5.5522 -5.5284 -4.4822 -4.4239 -4.4239 -4.3710 -4.1976 3.7758 6.3517 7.7564 7.7564 8.2345 8.2345 9.2824 10.0959 10.0959 11.1487 12.7343 13.8191 14.4868 14.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4484 -21.8364 -21.8359 -21.8183 -6.6506 -5.6702 -5.6485 -4.4046 -4.3871 -4.3860 -4.2678 -4.2413 4.3069 7.0971 7.3143 7.6867 8.7413 9.1203 9.2535 9.7102 9.7836 10.0574 13.2124 13.2780 13.5941 15.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3326 PWs) bands (ev): -45.4479 -21.8701 -21.8346 -21.8168 -6.3893 -5.5877 -5.5396 -4.4352 -4.4115 -4.3850 -4.3141 -4.2297 3.8007 6.8160 7.4638 7.6038 8.1828 8.6374 9.1593 9.7055 9.7541 10.5017 13.2492 14.1028 14.2904 15.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4477 -21.8870 -21.8338 -21.8161 -6.2578 -5.5270 -5.4914 -4.4645 -4.4239 -4.3843 -4.3243 -4.2291 3.6065 6.3664 7.6789 7.7606 7.8870 8.2469 9.3315 9.7113 9.7344 10.8176 13.2530 14.4645 14.4927 14.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3321 PWs) bands (ev): -45.4474 -21.8686 -21.8681 -21.8154 -6.2222 -5.5007 -5.4129 -4.4244 -4.4115 -4.4104 -4.2907 -4.1940 3.4476 6.8227 6.8444 7.8809 8.0106 8.2448 8.5468 9.2827 10.2411 10.2980 14.0796 14.1414 14.7244 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5066 ( 3314 PWs) bands (ev): -45.4471 -21.8851 -21.8674 -21.8147 -6.1705 -5.3983 -5.3547 -4.4364 -4.4238 -4.4107 -4.2991 -4.1502 3.2896 6.3815 6.8750 7.7546 8.1678 8.2857 8.2945 9.1997 9.9749 10.5031 14.1149 14.5044 14.9827 15.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4469 -21.8841 -21.8841 -21.8139 -6.1645 -5.2752 -5.2752 -4.4371 -4.4238 -4.4238 -4.3300 -4.0730 3.1410 6.2701 6.5640 7.9002 7.9002 8.3201 8.3201 8.9688 9.5897 10.7420 14.5102 14.5102 15.2013 16.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4482 -21.8358 -21.8351 -21.8351 -6.5245 -5.6264 -5.6264 -4.4097 -4.4097 -4.3796 -4.2461 -4.2461 4.1103 7.0735 7.0735 7.8702 8.5207 8.5207 9.6624 9.6624 9.7890 9.8225 13.5669 13.5811 13.5811 16.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3320 PWs) bands (ev): -45.4477 -21.8693 -21.8340 -21.8337 -6.2730 -5.5811 -5.5252 -4.4389 -4.3999 -4.3620 -4.2727 -4.2234 3.7415 6.8119 6.9834 7.4154 8.0879 8.4324 9.1372 9.7982 9.9023 10.2554 13.4580 14.2129 14.2401 15.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4474 -21.8861 -21.8332 -21.8330 -6.1519 -5.5580 -5.4625 -4.4452 -4.3928 -4.3391 -4.2950 -4.2268 3.5806 6.3758 6.9148 7.4494 7.9695 8.6488 8.7704 9.8514 9.9053 10.3978 13.3581 14.5486 14.5934 15.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3329 PWs) bands (ev): -45.4471 -21.8678 -21.8673 -21.8323 -6.0864 -5.5334 -5.4640 -4.4226 -4.3928 -4.3213 -4.2333 -4.1707 3.5732 6.6937 6.7863 6.8560 7.3474 8.1563 9.3772 9.5694 9.8834 10.3067 13.9330 14.1796 14.5544 15.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5066 ( 3312 PWs) bands (ev): -45.4469 -21.8842 -21.8667 -21.8316 -6.0320 -5.4865 -5.4072 -4.4169 -4.3733 -4.2990 -4.2439 -4.1279 3.4730 6.3797 6.6519 6.7551 7.2224 8.2058 9.1044 9.5918 9.6713 10.4729 14.0190 14.4438 14.8007 16.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4466 -21.8833 -21.8833 -21.8308 -6.0256 -5.3811 -5.3811 -4.4088 -4.3284 -4.2792 -4.2792 -4.0483 3.3935 6.2584 6.5684 6.7446 6.7446 8.2110 8.7548 9.5150 9.5150 10.7296 14.4255 14.4255 14.9782 16.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3296 PWs) bands (ev): -45.4466 -21.8662 -21.8658 -21.8658 -5.8421 -5.5522 -5.5522 -4.3731 -4.3731 -4.1959 -4.1133 -4.1133 3.8157 6.1431 6.1431 6.7684 7.0698 7.0698 8.5632 10.2356 10.2356 10.3727 14.0279 14.4866 14.4866 16.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5066 ( 3316 PWs) bands (ev): -45.4464 -21.8826 -21.8652 -21.8650 -5.7770 -5.5913 -5.4969 -4.3660 -4.3462 -4.1105 -4.1042 -4.0550 3.9115 5.8681 6.0913 6.3466 6.9628 7.0472 7.9104 10.2975 10.3449 10.5078 14.2950 14.5067 14.7506 16.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4461 -21.8818 -21.8818 -21.8644 -5.7420 -5.5363 -5.5363 -4.3520 -4.3252 -4.0436 -4.0436 -3.9831 4.1558 5.7964 5.7964 6.1952 6.5773 7.0052 7.0654 10.4305 10.4305 10.7048 14.5945 14.5945 14.8560 17.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4459 -21.8810 -21.8810 -21.8810 -5.5989 -5.5989 -5.5989 -4.3236 -4.3236 -3.9392 -3.9392 -3.9392 5.3791 5.4521 5.4521 5.4521 6.0565 6.5818 6.5818 10.6925 10.6925 10.6925 14.8271 14.8271 14.8271 17.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4490 -21.8197 -21.8197 -21.8197 -6.9110 -5.7533 -5.7533 -4.3750 -4.3750 -4.3750 -4.2246 -4.2246 5.1804 7.0918 7.0918 7.0918 9.5204 9.5204 9.5204 10.0879 10.0879 10.0879 12.7305 12.7305 12.7305 15.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4487 -21.8369 -21.8190 -21.8190 -6.7782 -5.7047 -5.7013 -4.3873 -4.3873 -4.3740 -4.2813 -4.2166 4.6412 7.2023 7.2023 7.4197 9.2440 9.2440 9.4581 9.7069 10.0106 10.0106 12.7315 13.2427 13.2427 15.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3378 ( 3346 PWs) bands (ev): -45.4482 -21.8710 -21.8176 -21.8176 -6.4952 -5.5997 -5.5938 -4.4118 -4.4118 -4.4086 -4.3720 -4.2029 3.9957 6.8500 7.4895 7.4895 8.6322 8.6322 9.3393 10.0509 10.0509 10.3287 12.7334 14.0972 14.0972 14.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4479 -21.8879 -21.8169 -21.8169 -6.3421 -5.5522 -5.5284 -4.4822 -4.4239 -4.4239 -4.3710 -4.1976 3.7758 6.3517 7.7564 7.7564 8.2345 8.2345 9.2824 10.0959 10.0959 11.1487 12.7343 13.8191 14.4868 14.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4484 -21.8364 -21.8359 -21.8183 -6.6506 -5.6702 -5.6485 -4.4046 -4.3871 -4.3860 -4.2678 -4.2413 4.3069 7.0971 7.3143 7.6867 8.7413 9.1203 9.2535 9.7102 9.7836 10.0574 13.2124 13.2780 13.5941 15.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3326 PWs) bands (ev): -45.4479 -21.8701 -21.8346 -21.8168 -6.3893 -5.5877 -5.5396 -4.4352 -4.4115 -4.3850 -4.3141 -4.2297 3.8007 6.8160 7.4638 7.6038 8.1828 8.6374 9.1593 9.7055 9.7541 10.5017 13.2492 14.1028 14.2904 15.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4477 -21.8870 -21.8338 -21.8161 -6.2578 -5.5270 -5.4914 -4.4645 -4.4239 -4.3843 -4.3243 -4.2291 3.6065 6.3664 7.6789 7.7606 7.8870 8.2469 9.3315 9.7113 9.7344 10.8176 13.2530 14.4645 14.4927 14.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3321 PWs) bands (ev): -45.4474 -21.8686 -21.8681 -21.8154 -6.2222 -5.5007 -5.4129 -4.4244 -4.4115 -4.4104 -4.2907 -4.1940 3.4476 6.8227 6.8444 7.8809 8.0106 8.2448 8.5468 9.2827 10.2411 10.2980 14.0796 14.1414 14.7244 15.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5066 ( 3314 PWs) bands (ev): -45.4471 -21.8851 -21.8674 -21.8147 -6.1705 -5.3983 -5.3547 -4.4364 -4.4238 -4.4107 -4.2991 -4.1502 3.2896 6.3815 6.8750 7.7546 8.1678 8.2857 8.2945 9.1997 9.9749 10.5031 14.1149 14.5044 14.9827 15.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4469 -21.8841 -21.8841 -21.8139 -6.1645 -5.2752 -5.2752 -4.4371 -4.4238 -4.4238 -4.3300 -4.0730 3.1410 6.2701 6.5640 7.9002 7.9002 8.3201 8.3201 8.9688 9.5897 10.7420 14.5102 14.5102 15.2013 16.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4482 -21.8358 -21.8351 -21.8351 -6.5245 -5.6264 -5.6264 -4.4097 -4.4097 -4.3796 -4.2461 -4.2461 4.1103 7.0735 7.0735 7.8702 8.5207 8.5207 9.6624 9.6624 9.7890 9.8225 13.5669 13.5811 13.5811 16.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3320 PWs) bands (ev): -45.4477 -21.8693 -21.8340 -21.8337 -6.2730 -5.5811 -5.5252 -4.4389 -4.3999 -4.3620 -4.2727 -4.2234 3.7415 6.8119 6.9834 7.4154 8.0879 8.4324 9.1372 9.7982 9.9023 10.2554 13.4580 14.2129 14.2401 15.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4474 -21.8861 -21.8332 -21.8330 -6.1519 -5.5580 -5.4625 -4.4452 -4.3928 -4.3391 -4.2950 -4.2268 3.5806 6.3758 6.9148 7.4494 7.9695 8.6488 8.7704 9.8514 9.9053 10.3978 13.3581 14.5486 14.5934 15.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3329 PWs) bands (ev): -45.4471 -21.8678 -21.8673 -21.8323 -6.0864 -5.5334 -5.4640 -4.4226 -4.3928 -4.3213 -4.2333 -4.1707 3.5732 6.6937 6.7863 6.8560 7.3474 8.1563 9.3772 9.5694 9.8834 10.3067 13.9330 14.1796 14.5544 15.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5066 ( 3312 PWs) bands (ev): -45.4469 -21.8842 -21.8667 -21.8316 -6.0320 -5.4865 -5.4072 -4.4169 -4.3733 -4.2990 -4.2439 -4.1279 3.4730 6.3797 6.6519 6.7551 7.2224 8.2058 9.1044 9.5918 9.6713 10.4729 14.0190 14.4438 14.8007 16.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4466 -21.8833 -21.8833 -21.8308 -6.0256 -5.3811 -5.3811 -4.4088 -4.3284 -4.2792 -4.2792 -4.0483 3.3935 6.2584 6.5684 6.7446 6.7446 8.2110 8.7548 9.5150 9.5150 10.7296 14.4255 14.4255 14.9782 16.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3296 PWs) bands (ev): -45.4466 -21.8662 -21.8658 -21.8658 -5.8421 -5.5522 -5.5522 -4.3731 -4.3731 -4.1959 -4.1133 -4.1133 3.8157 6.1431 6.1431 6.7684 7.0698 7.0698 8.5632 10.2356 10.2356 10.3727 14.0279 14.4866 14.4866 16.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5066 ( 3316 PWs) bands (ev): -45.4464 -21.8826 -21.8652 -21.8650 -5.7770 -5.5913 -5.4969 -4.3660 -4.3462 -4.1105 -4.1042 -4.0550 3.9115 5.8681 6.0913 6.3466 6.9628 7.0472 7.9104 10.2975 10.3449 10.5078 14.2950 14.5067 14.7506 16.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4461 -21.8818 -21.8818 -21.8644 -5.7420 -5.5363 -5.5363 -4.3520 -4.3252 -4.0436 -4.0436 -3.9831 4.1558 5.7964 5.7964 6.1952 6.5773 7.0052 7.0654 10.4305 10.4305 10.7048 14.5945 14.5945 14.8560 17.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4459 -21.8810 -21.8810 -21.8810 -5.5989 -5.5989 -5.5989 -4.3236 -4.3236 -3.9392 -3.9392 -3.9392 5.3791 5.4521 5.4521 5.4521 6.0565 6.5818 6.5818 10.6925 10.6925 10.6925 14.8271 14.8271 14.8271 17.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9008 ev ! total energy = -379.33271869 Ry Harris-Foulkes estimate = -379.33271869 Ry estimated scf accuracy < 2.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -75.24493313 Ry hartree contribution = 67.86155617 Ry xc contribution = -101.76277362 Ry ewald contribution = -270.18656796 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 26 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= 0.55 0.00000371 0.00000000 0.00000000 0.55 0.00 0.00 0.00000000 0.00000371 0.00000000 0.00 0.55 0.00 0.00000000 0.00000000 0.00000371 0.00 0.00 0.55 kinetic stress (kbar) 22597.73 0.00 0.00 0.00 22597.73 0.00 0.00 0.00 22597.73 local stress (kbar) 1855.42 -0.00 -0.00 -0.00 1855.42 -0.00 -0.00 -0.00 1855.42 nonloc. stress (kbar) 7564.48 0.00 0.00 0.00 7564.48 0.00 0.00 0.00 7564.48 hartree stress (kbar) 8186.68 0.00 -0.00 0.00 8186.68 0.00 -0.00 0.00 8186.68 exc-cor stress (kbar) 11058.09 0.00 0.00 0.00 11058.09 0.00 0.00 0.00 11058.09 corecor stress (kbar) -18667.08 -0.00 -0.00 -0.00 -18667.08 -0.00 -0.00 -0.00 -18667.08 ewald stress (kbar) -32594.77 0.00 0.00 0.00 -32594.77 0.00 0.00 0.00 -32594.77 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 = 3 number of bfgs steps = 2 enthalpy old = -379.3326762733 Ry enthalpy new = -379.3327186947 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003860317 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 406.58081 a.u.^3 ( 60.24906 Ang^3 ) CELL_PARAMETERS (angstrom) 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.960138512 1.960138512 1.960138512 O 1.960138512 1.960138512 0.000000000 O 1.960138512 -0.000000000 1.960138512 O 0.000000000 1.960138512 1.960138512 Writing output data file aiida.save Check: negative starting charge=(component1): -0.027523 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge=(component1): -0.027523 negative rho (up, down): 1.314E-02 1.314E-02 extrapolated charge 44.01235, renormalised to 44.00000 total cpu time spent up to now is 618.4 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.0 negative rho (up, down): 1.314E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5215 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3767 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 629.5 secs total energy = -379.33270487 Ry Harris-Foulkes estimate = -379.31449746 Ry estimated scf accuracy < 0.00000989 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5232 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3767 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3767 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 637.0 secs total energy = -379.33271513 Ry Harris-Foulkes estimate = -379.33273115 Ry estimated scf accuracy < 0.00004465 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 3.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5231 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3769 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3769 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 644.2 secs total energy = -379.33271943 Ry Harris-Foulkes estimate = -379.33272074 Ry estimated scf accuracy < 0.00000548 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5233 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 651.0 secs total energy = -379.33271918 Ry Harris-Foulkes estimate = -379.33271978 Ry estimated scf accuracy < 0.00000251 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 1.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 657.8 secs total energy = -379.33271885 Ry Harris-Foulkes estimate = -379.33271927 Ry estimated scf accuracy < 0.00000109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 664.7 secs total energy = -379.33271893 Ry Harris-Foulkes estimate = -379.33271895 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 671.7 secs total energy = -379.33271890 Ry Harris-Foulkes estimate = -379.33271893 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 678.6 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 9.1E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 3.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 685.8 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 1.6E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-13, avg # of iterations = 4.6 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 693.3 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 2.3E-10 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 = 3.63E-13, avg # of iterations = 2.8 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 700.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 1.8E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-13, avg # of iterations = 2.6 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 707.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 7.7E-11 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 = 1.75E-13, avg # of iterations = 1.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 714.2 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.8E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 721.0 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.9E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 727.8 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 9.1E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 734.6 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.9E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 741.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 8.5E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 748.3 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 7.8E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-13, avg # of iterations = 4.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 755.4 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 9.0E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 762.3 secs total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 3.6E-12 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5237 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3772 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3772 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 769.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4547 -21.8251 -21.8251 -21.8251 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5165 9.5165 9.5165 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4544 -21.8423 -21.8244 -21.8244 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7263 13.2374 13.2374 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3346 PWs) bands (ev): -45.4539 -21.8764 -21.8230 -21.8230 -6.4985 -5.6035 -5.5975 -4.4169 -4.4169 -4.4137 -4.3772 -4.2082 3.9915 6.8461 7.4859 7.4859 8.6283 8.6283 9.3353 10.0464 10.0464 10.3236 12.7283 14.0915 14.0915 14.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3454 -5.5561 -5.5320 -4.4873 -4.4290 -4.4290 -4.3762 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1432 12.7292 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4541 -21.8418 -21.8413 -21.8237 -6.6537 -5.6739 -5.6522 -4.4098 -4.3923 -4.3912 -4.2730 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1164 9.2493 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3326 PWs) bands (ev): -45.4536 -21.8755 -21.8400 -21.8223 -6.3927 -5.5914 -5.5435 -4.4403 -4.4167 -4.3902 -4.3193 -4.2349 3.7966 6.8122 7.4599 7.6001 8.1790 8.6335 9.1551 9.7011 9.7500 10.4966 13.2439 14.0971 14.2845 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4534 -21.8923 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3895 -4.3295 -4.2344 3.6025 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2477 14.4588 14.4867 14.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3321 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2256 -5.5045 -5.4168 -4.4295 -4.4166 -4.4156 -4.2960 -4.1992 3.4439 6.8192 6.8404 7.8772 8.0068 8.2411 8.5431 9.2782 10.2359 10.2937 14.0738 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3314 PWs) bands (ev): -45.4528 -21.8904 -21.8729 -21.8201 -6.1739 -5.4022 -5.3587 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1091 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1679 -5.2793 -5.2793 -4.4423 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2663 6.5606 7.8967 7.8967 8.3164 8.3164 8.9642 9.5844 10.7375 14.5043 14.5043 15.1950 16.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4539 -21.8412 -21.8406 -21.8406 -6.5277 -5.6301 -5.6301 -4.4149 -4.4149 -4.3847 -4.2513 -4.2513 4.1060 7.0699 7.0699 7.8656 8.5168 8.5168 9.6582 9.6582 9.7850 9.8178 13.5614 13.5756 13.5756 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3320 PWs) bands (ev): -45.4534 -21.8747 -21.8394 -21.8391 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7375 6.8082 6.9802 7.4116 8.0838 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4531 -21.8914 -21.8386 -21.8384 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3002 -4.2321 3.5767 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3527 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3329 PWs) bands (ev): -45.4528 -21.8732 -21.8727 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8520 7.3439 8.1520 9.3727 9.5653 9.8788 10.3024 13.9274 14.1738 14.5485 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3312 PWs) bands (ev): -45.4526 -21.8896 -21.8721 -21.8370 -6.0356 -5.4904 -5.4113 -4.4221 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4523 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2066 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3296 PWs) bands (ev): -45.4523 -21.8716 -21.8712 -21.8712 -5.8459 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8119 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0222 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3316 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8704 -5.7809 -5.5952 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9058 10.2932 10.3406 10.5034 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8499 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3289 -4.3289 -3.9446 -3.9446 -3.9446 5.3739 5.4494 5.4494 5.4494 6.0526 6.5783 6.5783 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -45.4547 -21.8251 -21.8251 -21.8251 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5165 9.5165 9.5165 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3303 PWs) bands (ev): -45.4544 -21.8423 -21.8244 -21.8244 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7263 13.2374 13.2374 15.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3346 PWs) bands (ev): -45.4539 -21.8764 -21.8230 -21.8230 -6.4985 -5.6035 -5.5975 -4.4169 -4.4169 -4.4137 -4.3772 -4.2082 3.9915 6.8461 7.4859 7.4859 8.6283 8.6283 9.3353 10.0464 10.0464 10.3236 12.7283 14.0915 14.0915 14.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3362 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3454 -5.5561 -5.5320 -4.4873 -4.4290 -4.4290 -4.3762 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1432 12.7292 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3295 PWs) bands (ev): -45.4541 -21.8418 -21.8413 -21.8237 -6.6537 -5.6739 -5.6522 -4.4098 -4.3923 -4.3912 -4.2730 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1164 9.2493 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3326 PWs) bands (ev): -45.4536 -21.8755 -21.8400 -21.8223 -6.3927 -5.5914 -5.5435 -4.4403 -4.4167 -4.3902 -4.3193 -4.2349 3.7966 6.8122 7.4599 7.6001 8.1790 8.6335 9.1551 9.7011 9.7500 10.4966 13.2439 14.0971 14.2845 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3340 PWs) bands (ev): -45.4534 -21.8923 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3895 -4.3295 -4.2344 3.6025 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2477 14.4588 14.4867 14.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3321 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2256 -5.5045 -5.4168 -4.4295 -4.4166 -4.4156 -4.2960 -4.1992 3.4439 6.8192 6.8404 7.8772 8.0068 8.2411 8.5431 9.2782 10.2359 10.2937 14.0738 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3314 PWs) bands (ev): -45.4528 -21.8904 -21.8729 -21.8201 -6.1739 -5.4022 -5.3587 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1091 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3348 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1679 -5.2793 -5.2793 -4.4423 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2663 6.5606 7.8967 7.8967 8.3164 8.3164 8.9642 9.5844 10.7375 14.5043 14.5043 15.1950 16.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3320 PWs) bands (ev): -45.4539 -21.8412 -21.8406 -21.8406 -6.5277 -5.6301 -5.6301 -4.4149 -4.4149 -4.3847 -4.2513 -4.2513 4.1060 7.0699 7.0699 7.8656 8.5168 8.5168 9.6582 9.6582 9.7850 9.8178 13.5614 13.5756 13.5756 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3320 PWs) bands (ev): -45.4534 -21.8747 -21.8394 -21.8391 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7375 6.8082 6.9802 7.4116 8.0838 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3316 PWs) bands (ev): -45.4531 -21.8914 -21.8386 -21.8384 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3002 -4.2321 3.5767 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3527 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3329 PWs) bands (ev): -45.4528 -21.8732 -21.8727 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8520 7.3439 8.1520 9.3727 9.5653 9.8788 10.3024 13.9274 14.1738 14.5485 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3312 PWs) bands (ev): -45.4526 -21.8896 -21.8721 -21.8370 -6.0356 -5.4904 -5.4113 -4.4221 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3304 PWs) bands (ev): -45.4523 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2066 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3296 PWs) bands (ev): -45.4523 -21.8716 -21.8712 -21.8712 -5.8459 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8119 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0222 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3316 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8704 -5.7809 -5.5952 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9058 10.2932 10.3406 10.5034 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3316 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8499 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3328 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3289 -4.3289 -3.9446 -3.9446 -3.9446 5.3739 5.4494 5.4494 5.4494 6.0526 6.5783 6.5783 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33271891 Ry Harris-Foulkes estimate = -379.33271891 Ry estimated scf accuracy < 3.3E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28277545 Ry hartree contribution = 67.87249695 Ry xc contribution = -101.76173679 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.00 -0.00000001 0.00000000 0.00000000 -0.00 0.00 0.00 0.00000000 -0.00000001 0.00000000 0.00 -0.00 0.00 0.00000000 0.00000000 -0.00000001 0.00 0.00 -0.00 kinetic stress (kbar) 22590.63 0.00 0.00 0.00 22590.63 0.00 0.00 0.00 22590.63 local stress (kbar) 1850.47 -0.00 -0.00 -0.00 1850.47 -0.00 -0.00 -0.00 1850.47 nonloc. stress (kbar) 7562.23 0.00 0.00 0.00 7562.23 0.00 0.00 0.00 7562.23 hartree stress (kbar) 8185.65 -0.00 -0.00 -0.00 8185.65 -0.00 -0.00 -0.00 8185.65 exc-cor stress (kbar) 11055.02 -0.00 0.00 -0.00 11055.02 0.00 0.00 0.00 11055.02 corecor stress (kbar) -18661.71 0.00 0.00 0.00 -18661.71 -0.00 0.00 -0.00 -18661.71 ewald stress (kbar) -32582.29 -0.00 0.00 -0.00 -32582.29 0.00 0.00 0.00 -32582.29 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 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -379.3327189101 Ry Begin final coordinates new unit-cell volume = 406.58081 a.u.^3 ( 60.24906 Ang^3 ) CELL_PARAMETERS (angstrom) 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.960138512 1.960138512 1.960138512 O 1.960138512 1.960138512 0.000000000 O 1.960138512 -0.000000000 1.960138512 O 0.000000000 1.960138512 1.960138512 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2617 1049 305 100929 25533 4139 Generating pointlists ... new r_m : 0.2036 (alat units) 1.5280 (a.u.) for type 1 new r_m : 0.2879 (alat units) 2.1608 (a.u.) for type 2 new r_m : 0.2036 (alat units) 1.5280 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5059 a.u. unit-cell volume = 406.5808 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.505901 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) = ( 0.986990 0.000000 0.000000 ) a(2) = ( 0.000000 0.986990 0.000000 ) a(3) = ( 0.000000 0.000000 0.986990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013181 0.000000 0.000000 ) b(2) = ( 0.000000 1.013181 0.000000 ) b(3) = ( 0.000000 0.000000 1.013181 ) PseudoPot. # 1 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.4934950 0.4934950 0.4934950 ) 3 O tau( 3) = ( 0.4934950 0.4934950 0.0000000 ) 4 O tau( 4) = ( 0.4934950 -0.0000000 0.4934950 ) 5 O tau( 5) = ( 0.0000000 0.4934950 0.4934950 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 0.1688636), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3377271), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5065907), wk = 0.0138889 k( 5) = ( 0.0000000 0.1688636 0.1688636), wk = 0.0555556 k( 6) = ( 0.0000000 0.1688636 0.3377271), wk = 0.1111111 k( 7) = ( 0.0000000 0.1688636 -0.5065907), wk = 0.0555556 k( 8) = ( 0.0000000 0.3377271 0.3377271), wk = 0.0555556 k( 9) = ( 0.0000000 0.3377271 -0.5065907), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5065907 -0.5065907), wk = 0.0138889 k( 11) = ( 0.1688636 0.1688636 0.1688636), wk = 0.0370370 k( 12) = ( 0.1688636 0.1688636 0.3377271), wk = 0.1111111 k( 13) = ( 0.1688636 0.1688636 -0.5065907), wk = 0.0555556 k( 14) = ( 0.1688636 0.3377271 0.3377271), wk = 0.1111111 k( 15) = ( 0.1688636 0.3377271 -0.5065907), wk = 0.1111111 k( 16) = ( 0.1688636 -0.5065907 -0.5065907), wk = 0.0277778 k( 17) = ( 0.3377271 0.3377271 0.3377271), wk = 0.0370370 k( 18) = ( 0.3377271 0.3377271 -0.5065907), wk = 0.0555556 k( 19) = ( 0.3377271 -0.5065907 -0.5065907), wk = 0.0277778 k( 20) = ( -0.5065907 -0.5065907 -0.5065907), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1688636), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3377271), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5065907), wk = 0.0138889 k( 25) = ( 0.0000000 0.1688636 0.1688636), wk = 0.0555556 k( 26) = ( 0.0000000 0.1688636 0.3377271), wk = 0.1111111 k( 27) = ( 0.0000000 0.1688636 -0.5065907), wk = 0.0555556 k( 28) = ( 0.0000000 0.3377271 0.3377271), wk = 0.0555556 k( 29) = ( 0.0000000 0.3377271 -0.5065907), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5065907 -0.5065907), wk = 0.0138889 k( 31) = ( 0.1688636 0.1688636 0.1688636), wk = 0.0370370 k( 32) = ( 0.1688636 0.1688636 0.3377271), wk = 0.1111111 k( 33) = ( 0.1688636 0.1688636 -0.5065907), wk = 0.0555556 k( 34) = ( 0.1688636 0.3377271 0.3377271), wk = 0.1111111 k( 35) = ( 0.1688636 0.3377271 -0.5065907), wk = 0.1111111 k( 36) = ( 0.1688636 -0.5065907 -0.5065907), wk = 0.0277778 k( 37) = ( 0.3377271 0.3377271 0.3377271), wk = 0.0370370 k( 38) = ( 0.3377271 0.3377271 -0.5065907), wk = 0.0555556 k( 39) = ( 0.3377271 -0.5065907 -0.5065907), wk = 0.0277778 k( 40) = ( -0.5065907 -0.5065907 -0.5065907), 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 3218, 26) NL pseudopotentials 3.68 Mb ( 3218, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.77 Mb ( 100929) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 3218, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018218 Check: negative starting charge=(component2): -0.009311 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.864E-02 9.528E-03 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 825.0 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 negative rho (up, down): 1.360E-02 1.016E-02 Magnetic moment per site: atom: 1 charge: 10.9293 magn: 1.8973 constr: 0.0000 atom: 2 charge: 8.7166 magn: 0.3033 constr: 0.0000 atom: 3 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 4 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 5 charge: 5.4791 magn: 1.0468 constr: 0.0000 total cpu time spent up to now is 833.8 secs total energy = -378.63913812 Ry Harris-Foulkes estimate = -378.42800791 Ry estimated scf accuracy < 1.73490337 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 3.6 negative rho (up, down): 1.472E-02 1.184E-02 Magnetic moment per site: atom: 1 charge: 11.2126 magn: 1.0803 constr: 0.0000 atom: 2 charge: 8.5342 magn: 0.1196 constr: 0.0000 atom: 3 charge: 5.3091 magn: 0.6809 constr: 0.0000 atom: 4 charge: 5.3091 magn: 0.6809 constr: 0.0000 atom: 5 charge: 5.3091 magn: 0.6809 constr: 0.0000 total cpu time spent up to now is 840.9 secs total energy = -379.02489374 Ry Harris-Foulkes estimate = -379.42351555 Ry estimated scf accuracy < 0.94494453 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 1.08 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.0 negative rho (up, down): 1.448E-02 1.231E-02 Magnetic moment per site: atom: 1 charge: 11.2188 magn: 0.0353 constr: 0.0000 atom: 2 charge: 8.4236 magn: -0.1216 constr: 0.0000 atom: 3 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 4 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 5 charge: 5.4148 magn: 0.1666 constr: 0.0000 total cpu time spent up to now is 847.7 secs total energy = -379.30199500 Ry Harris-Foulkes estimate = -379.28173105 Ry estimated scf accuracy < 0.10630180 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.7 negative rho (up, down): 1.406E-02 1.201E-02 Magnetic moment per site: atom: 1 charge: 11.2102 magn: -0.0445 constr: 0.0000 atom: 2 charge: 8.5277 magn: -0.1353 constr: 0.0000 atom: 3 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 4 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 5 charge: 5.3761 magn: 0.1135 constr: 0.0000 total cpu time spent up to now is 854.9 secs total energy = -379.27902215 Ry Harris-Foulkes estimate = -379.37678361 Ry estimated scf accuracy < 0.35447927 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.9 negative rho (up, down): 1.376E-02 1.222E-02 Magnetic moment per site: atom: 1 charge: 11.1982 magn: -0.0505 constr: 0.0000 atom: 2 charge: 8.5214 magn: -0.0850 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0537 constr: 0.0000 total cpu time spent up to now is 861.8 secs total energy = -379.33096985 Ry Harris-Foulkes estimate = -379.33007993 Ry estimated scf accuracy < 0.00179769 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 5.0 negative rho (up, down): 1.320E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0100 constr: 0.0000 atom: 2 charge: 8.5244 magn: -0.0239 constr: 0.0000 atom: 3 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 4 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 5 charge: 5.3774 magn: 0.0175 constr: 0.0000 total cpu time spent up to now is 869.2 secs total energy = -379.33234214 Ry Harris-Foulkes estimate = -379.33190148 Ry estimated scf accuracy < 0.00040843 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 3.2 negative rho (up, down): 1.310E-02 1.323E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0006 constr: 0.0000 atom: 2 charge: 8.5238 magn: -0.0028 constr: 0.0000 atom: 3 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 4 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 5 charge: 5.3773 magn: 0.0018 constr: 0.0000 total cpu time spent up to now is 876.1 secs total energy = -379.33260256 Ry Harris-Foulkes estimate = -379.33257334 Ry estimated scf accuracy < 0.00003392 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 = 7.71E-08, avg # of iterations = 3.7 negative rho (up, down): 1.313E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0004 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 883.2 secs total energy = -379.33263461 Ry Harris-Foulkes estimate = -379.33263456 Ry estimated scf accuracy < 0.00000137 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 890.2 secs total energy = -379.33263532 Ry Harris-Foulkes estimate = -379.33263532 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 5.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 897.6 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.2E-09 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 = 2.79E-12, avg # of iterations = 5.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 904.8 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.9E-10 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 = 4.34E-13, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 911.7 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 5.2E-12 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 = 1.00E-13, avg # of iterations = 2.7 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 918.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3771 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3181 PWs) bands (ev): -45.4537 -21.8755 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1092 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4440 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5010 -4.3712 -4.3514 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7460 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.8007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3377 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3771 -4.2081 3.9915 6.8461 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5066 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3377 ( 3181 PWs) bands (ev): -45.4536 -21.8755 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5066 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5066 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2861 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1092 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5066-0.5066 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1377 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3377 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4440 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5066 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377 0.3377 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3377-0.5066 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5066-0.5066 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5066 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5010 -4.3712 -4.3514 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5066-0.5066 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7460 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5066-0.5066-0.5066 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3740 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 7.7E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28260453 Ry hartree contribution = 67.87240060 Ry xc contribution = -101.76172781 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 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): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000110 0.00000000 0.00000000 -0.16 0.00 0.00 0.00000000 -0.00000110 0.00000000 0.00 -0.16 0.00 0.00000000 0.00000000 -0.00000110 0.00 0.00 -0.16 kinetic stress (kbar) 22590.77 0.00 0.00 0.00 22590.77 0.00 0.00 0.00 22590.77 local stress (kbar) 1850.54 -0.00 -0.00 -0.00 1850.54 -0.00 -0.00 -0.00 1850.54 nonloc. stress (kbar) 7561.85 0.00 0.00 0.00 7561.85 0.00 0.00 0.00 7561.85 hartree stress (kbar) 8185.64 0.00 -0.00 0.00 8185.64 0.00 -0.00 0.00 8185.64 exc-cor stress (kbar) 11055.03 0.00 0.00 0.00 11055.03 0.00 0.00 0.00 11055.03 corecor stress (kbar) -18661.71 0.00 0.00 0.00 -18661.71 0.00 0.00 0.00 -18661.71 ewald stress (kbar) -32582.29 0.00 0.00 0.00 -32582.29 0.00 0.00 0.00 -32582.29 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 : 19.09s CPU 19.38s WALL ( 2 calls) electrons : 648.89s CPU 654.53s WALL ( 5 calls) update_pot : 33.21s CPU 33.45s WALL ( 3 calls) forces : 69.02s CPU 69.33s WALL ( 5 calls) stress : 160.68s CPU 161.55s WALL ( 5 calls) Called by init_run: wfcinit : 1.09s CPU 1.11s WALL ( 2 calls) potinit : 2.91s CPU 2.95s WALL ( 2 calls) Called by electrons: c_bands : 125.20s CPU 126.22s WALL ( 92 calls) sum_band : 252.04s CPU 253.94s WALL ( 92 calls) v_of_rho : 39.64s CPU 40.30s WALL ( 96 calls) v_h : 1.46s CPU 1.47s WALL ( 96 calls) v_xc : 41.86s CPU 42.55s WALL ( 106 calls) newd : 234.33s CPU 235.81s WALL ( 96 calls) mix_rho : 6.69s CPU 6.77s WALL ( 92 calls) Called by c_bands: init_us_2 : 2.82s CPU 2.93s WALL ( 980 calls) cegterg : 108.64s CPU 109.37s WALL ( 460 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.04s WALL ( 460 calls) addusdens : 217.47s CPU 219.10s WALL ( 92 calls) Called by *egterg: h_psi : 87.69s CPU 88.14s WALL ( 1834 calls) s_psi : 4.59s CPU 4.49s WALL ( 1834 calls) g_psi : 0.68s CPU 0.66s WALL ( 1364 calls) cdiaghg : 2.48s CPU 2.37s WALL ( 1804 calls) cegterg:over : 4.08s CPU 4.27s WALL ( 1364 calls) cegterg:upda : 3.52s CPU 3.55s WALL ( 1364 calls) cegterg:last : 1.46s CPU 1.52s WALL ( 470 calls) Called by h_psi: h_psi:vloc : 78.44s CPU 78.74s WALL ( 1834 calls) h_psi:vnl : 8.75s CPU 8.88s WALL ( 1834 calls) add_vuspsi : 4.52s CPU 4.68s WALL ( 1834 calls) General routines calbec : 5.90s CPU 5.90s WALL ( 2344 calls) fft : 22.68s CPU 22.78s WALL ( 3154 calls) ffts : 0.58s CPU 0.54s WALL ( 376 calls) fftw : 79.06s CPU 79.41s WALL ( 72234 calls) interpolate : 3.95s CPU 3.95s WALL ( 376 calls) Parallel routines fft_scatter : 12.86s CPU 12.84s WALL ( 75764 calls) PWSCF : 15m39.33s CPU 15m50.44s WALL This run was terminated on: 18:45:46 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915442 resources: utime ~7554s, stime ~29s, Rss ~175148, inblocks ~380528, outblocks ~277564 ; . 36 aiida/nodes/0c/d5/20c7-b63c-4f19-bedd-136ec4cc3207/path/data-file.xml 4f222e64a048522057b52a157e58b469 a43dcb6a89ffd83468b540ef93629c7020d0e3e8 ? ? ;
T T F F None free 7.505901266200261E+000 7.505901266200261E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249939999559E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249939999559E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249939999559E+000 1.013181429756230E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013181429756230E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013181429756230E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Pb 2.072000000000000E+002 pb_pbesol_v1.uspp.F.UPF Ti 4.786700000000000E+001 ti_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 3218 F 100929 25533 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 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 2 F 31 26 4.400000000000000E+001 4.371515938795016E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.688635716260384E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.377271432520768E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.065907148781152E-001 1.388888888888888E-002 0.000000000000000E+000 1.688635716260384E-001 1.688635716260384E-001 5.555555555555554E-002 0.000000000000000E+000 1.688635716260384E-001 3.377271432520768E-001 1.111111111111111E-001 0.000000000000000E+000 1.688635716260384E-001 -5.065907148781152E-001 5.555555555555554E-002 0.000000000000000E+000 3.377271432520768E-001 3.377271432520768E-001 5.555555555555554E-002 0.000000000000000E+000 3.377271432520768E-001 -5.065907148781152E-001 5.555555555555554E-002 0.000000000000000E+000 -5.065907148781152E-001 -5.065907148781152E-001 1.388888888888888E-002 1.688635716260384E-001 1.688635716260384E-001 1.688635716260384E-001 3.703703703703703E-002 1.688635716260384E-001 1.688635716260384E-001 3.377271432520768E-001 1.111111111111111E-001 1.688635716260384E-001 1.688635716260384E-001 -5.065907148781152E-001 5.555555555555554E-002 1.688635716260384E-001 3.377271432520768E-001 3.377271432520768E-001 1.111111111111111E-001 1.688635716260384E-001 3.377271432520768E-001 -5.065907148781152E-001 1.111111111111111E-001 1.688635716260384E-001 -5.065907148781152E-001 -5.065907148781152E-001 2.777777777777777E-002 3.377271432520768E-001 3.377271432520768E-001 3.377271432520768E-001 3.703703703703703E-002 3.377271432520768E-001 3.377271432520768E-001 -5.065907148781152E-001 5.555555555555554E-002 3.377271432520768E-001 -5.065907148781152E-001 -5.065907148781152E-001 2.777777777777777E-002 -5.065907148781152E-001 -5.065907148781152E-001 -5.065907148781152E-001 4.629629629629629E-003 3218 3191 3190 3174 3218 3183 3181 3204 3203 3206 3168 3164 3185 3190 3187 3208 3200 3217 3190 3176 3184
; . 37 aiida/nodes/10/ . . ? ? . . 38 aiida/nodes/10/61/ . . ? ? . . 39 aiida/nodes/10/61/0338-895e-4db8-b52f-ccc0d2274b85/ . . ? ? . . 40 aiida/nodes/10/61/0338-895e-4db8-b52f-ccc0d2274b85/path/ . . ? ? . . 41 aiida/nodes/10/61/0338-895e-4db8-b52f-ccc0d2274b85/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 42 aiida/nodes/10/61/0338-895e-4db8-b52f-ccc0d2274b85/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 43 aiida/nodes/10/61/0338-895e-4db8-b52f-ccc0d2274b85/path/aiida.out ff185b687d7ecacb6c0df861ddde5859 6c3469209bec734b4e342e8b1d94a0a4507ab639 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2617 1049 305 100929 25533 4139 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5280 (a.u.) for type 1 new r_m : 0.2917 (alat units) 2.1608 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.5280 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.4082 a.u. unit-cell volume = 406.5808 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.408250 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 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 3218, 26) NL pseudopotentials 3.68 Mb ( 3218, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.77 Mb ( 100929) G-vector shells 0.77 Mb ( 100929) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 3218, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018218 Check: negative starting charge=(component2): -0.009311 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.864E-02 9.528E-03 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 85.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.312E-02 1.051E-02 Magnetic moment per site: atom: 1 charge: 10.9307 magn: 1.8992 constr: 0.0000 atom: 2 charge: 8.7122 magn: 0.3028 constr: 0.0000 atom: 3 charge: 5.4862 magn: 1.0482 constr: 0.0000 atom: 4 charge: 5.4862 magn: 1.0482 constr: 0.0000 atom: 5 charge: 5.4862 magn: 1.0482 constr: 0.0000 total cpu time spent up to now is 20.3 secs total energy = -378.62307312 Ry Harris-Foulkes estimate = -378.42157813 Ry estimated scf accuracy < 1.74893559 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.7 negative rho (up, down): 1.413E-02 1.236E-02 Magnetic moment per site: atom: 1 charge: 11.2144 magn: 1.0916 constr: 0.0000 atom: 2 charge: 8.5451 magn: 0.1212 constr: 0.0000 atom: 3 charge: 5.3047 magn: 0.6872 constr: 0.0000 atom: 4 charge: 5.3047 magn: 0.6872 constr: 0.0000 atom: 5 charge: 5.3047 magn: 0.6872 constr: 0.0000 total cpu time spent up to now is 27.4 secs total energy = -379.01171640 Ry Harris-Foulkes estimate = -379.43116274 Ry estimated scf accuracy < 0.98881721 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 1.05 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.1 negative rho (up, down): 1.388E-02 1.310E-02 Magnetic moment per site: atom: 1 charge: 11.2212 magn: 0.0690 constr: 0.0000 atom: 2 charge: 8.4179 magn: -0.1108 constr: 0.0000 atom: 3 charge: 5.4140 magn: 0.1829 constr: 0.0000 atom: 4 charge: 5.4140 magn: 0.1829 constr: 0.0000 atom: 5 charge: 5.4140 magn: 0.1829 constr: 0.0000 total cpu time spent up to now is 34.3 secs total energy = -379.29773697 Ry Harris-Foulkes estimate = -379.28360648 Ry estimated scf accuracy < 0.11879152 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 4.8 negative rho (up, down): 1.344E-02 1.276E-02 Magnetic moment per site: atom: 1 charge: 11.2102 magn: -0.0468 constr: 0.0000 atom: 2 charge: 8.5324 magn: -0.1341 constr: 0.0000 atom: 3 charge: 5.3749 magn: 0.1121 constr: 0.0000 atom: 4 charge: 5.3749 magn: 0.1121 constr: 0.0000 atom: 5 charge: 5.3749 magn: 0.1121 constr: 0.0000 total cpu time spent up to now is 41.4 secs total energy = -379.26874356 Ry Harris-Foulkes estimate = -379.38238488 Ry estimated scf accuracy < 0.40771022 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 3.9 negative rho (up, down): 1.326E-02 1.285E-02 Magnetic moment per site: atom: 1 charge: 11.1979 magn: -0.0514 constr: 0.0000 atom: 2 charge: 8.5231 magn: -0.0851 constr: 0.0000 atom: 3 charge: 5.3767 magn: 0.0540 constr: 0.0000 atom: 4 charge: 5.3767 magn: 0.0540 constr: 0.0000 atom: 5 charge: 5.3767 magn: 0.0540 constr: 0.0000 total cpu time spent up to now is 48.3 secs total energy = -379.33117270 Ry Harris-Foulkes estimate = -379.33053846 Ry estimated scf accuracy < 0.00244088 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 4.8 negative rho (up, down): 1.317E-02 1.302E-02 Magnetic moment per site: atom: 1 charge: 11.1961 magn: -0.0070 constr: 0.0000 atom: 2 charge: 8.5239 magn: -0.0203 constr: 0.0000 atom: 3 charge: 5.3776 magn: 0.0162 constr: 0.0000 atom: 4 charge: 5.3776 magn: 0.0162 constr: 0.0000 atom: 5 charge: 5.3776 magn: 0.0162 constr: 0.0000 total cpu time spent up to now is 55.6 secs total energy = -379.33233393 Ry Harris-Foulkes estimate = -379.33186677 Ry estimated scf accuracy < 0.00033978 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 4.1 negative rho (up, down): 1.314E-02 1.312E-02 Magnetic moment per site: atom: 1 charge: 11.1964 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5235 magn: -0.0013 constr: 0.0000 atom: 3 charge: 5.3773 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.3773 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.3773 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 62.6 secs total energy = -379.33260396 Ry Harris-Foulkes estimate = -379.33258408 Ry estimated scf accuracy < 0.00002679 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 = 6.09E-08, avg # of iterations = 4.3 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0001 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 69.9 secs total energy = -379.33263500 Ry Harris-Foulkes estimate = -379.33263506 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 77.2 secs total energy = -379.33263534 Ry Harris-Foulkes estimate = -379.33263534 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 84.7 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 5.1E-10 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 = 1.16E-12, avg # of iterations = 5.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 92.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0834 10.0834 10.0834 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0916 14.0916 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4537 -21.8755 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6002 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2256 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1953 9.9698 10.4986 14.1092 14.4985 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2072 14.2344 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7665 9.8472 9.9012 10.3926 13.3528 14.5428 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0134 14.4380 14.7947 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7447 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5740 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0834 10.0834 10.0834 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4545 -21.8424 -21.8245 -21.8245 -6.7813 -5.7083 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4537 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5320 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2786 10.0914 10.0914 11.1432 12.7292 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8419 -21.8414 -21.8238 -6.6538 -5.6739 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4537 -21.8756 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6002 8.1790 8.6335 9.1552 9.7011 9.7500 10.4967 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8217 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8122 13.2477 14.4588 14.4867 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4532 -21.8740 -21.8735 -21.8209 -6.2256 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4022 -5.3587 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7511 8.1643 8.2818 8.2908 9.1952 9.9698 10.4986 14.1091 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8195 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7376 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5277 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4283 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4532 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7665 9.8472 9.9013 10.3926 13.3527 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5485 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0998 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8888 -21.8888 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7252 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8459 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0222 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5952 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2933 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4519 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5740 7.0015 7.0610 10.4262 10.4262 10.7005 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 5.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28260380 Ry hartree contribution = 67.87239419 Ry xc contribution = -101.76172212 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000109 0.00000000 0.00000000 -0.16 0.00 0.00 0.00000000 -0.00000109 0.00000000 0.00 -0.16 0.00 0.00000000 0.00000000 -0.00000109 0.00 0.00 -0.16 kinetic stress (kbar) 22590.77 0.00 0.00 0.00 22590.77 0.00 0.00 0.00 22590.77 local stress (kbar) 1850.54 -0.00 0.00 -0.00 1850.54 0.00 0.00 0.00 1850.54 nonloc. stress (kbar) 7561.86 0.00 0.00 0.00 7561.86 0.00 0.00 0.00 7561.86 hartree stress (kbar) 8185.64 -0.00 -0.00 -0.00 8185.64 -0.00 -0.00 -0.00 8185.64 exc-cor stress (kbar) 11055.03 0.00 0.00 0.00 11055.03 0.00 0.00 0.00 11055.03 corecor stress (kbar) -18661.71 -0.00 0.00 -0.00 -18661.71 0.00 0.00 0.00 -18661.71 ewald stress (kbar) -32582.29 0.00 0.00 0.00 -32582.29 0.00 0.00 0.00 -32582.29 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 = -379.3326353515 Ry Begin final coordinates new unit-cell volume = 406.58081 a.u.^3 ( 60.24906 Ang^3 ) CELL_PARAMETERS (angstrom) 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 0.000000000 0.000000000 0.000000000 3.920277024 ATOMIC_POSITIONS (angstrom) Pb 0.000000000 0.000000000 0.000000000 Ti 1.960138512 1.960138512 1.960138512 O 1.960138512 1.960138512 0.000000000 O 1.960138512 0.000000000 1.960138512 O 0.000000000 1.960138512 1.960138512 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2617 1049 305 100929 25533 4139 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.4082 a.u. unit-cell volume = 406.5808 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.408250 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 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. # 2 for Pb read from file: ./pseudo/pb_pbesol_v1.uspp.F.UPF MD5 check sum: 529dbbde8b747540451de028f8a4aa01 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Ti read from file: ./pseudo/ti_pbesol_v1.uspp.F.UPF MD5 check sum: cbc5c8def766b270aacf77ad2a6f23f7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Pb 0.500 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti 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: 100929 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 3218, 26) NL pseudopotentials 3.68 Mb ( 3218, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.77 Mb ( 100929) G-vector shells 0.01 Mb ( 698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 3218, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 75, 26) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.018218 Check: negative starting charge=(component2): -0.009311 starting charge 42.99784, renormalised to 44.00000 negative rho (up, down): 1.864E-02 9.528E-03 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 146.3 secs per-process dynamical memory: 80.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.5 negative rho (up, down): 1.360E-02 1.016E-02 Magnetic moment per site: atom: 1 charge: 10.9293 magn: 1.8973 constr: 0.0000 atom: 2 charge: 8.7166 magn: 0.3033 constr: 0.0000 atom: 3 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 4 charge: 5.4791 magn: 1.0468 constr: 0.0000 atom: 5 charge: 5.4791 magn: 1.0468 constr: 0.0000 total cpu time spent up to now is 155.0 secs total energy = -378.63914132 Ry Harris-Foulkes estimate = -378.42800819 Ry estimated scf accuracy < 1.73489970 Ry total magnetization = 1.22 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 3.6 negative rho (up, down): 1.472E-02 1.184E-02 Magnetic moment per site: atom: 1 charge: 11.2126 magn: 1.0803 constr: 0.0000 atom: 2 charge: 8.5342 magn: 0.1196 constr: 0.0000 atom: 3 charge: 5.3091 magn: 0.6808 constr: 0.0000 atom: 4 charge: 5.3091 magn: 0.6808 constr: 0.0000 atom: 5 charge: 5.3091 magn: 0.6808 constr: 0.0000 total cpu time spent up to now is 162.1 secs total energy = -379.02489719 Ry Harris-Foulkes estimate = -379.42351126 Ry estimated scf accuracy < 0.94492991 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 1.08 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.0 negative rho (up, down): 1.448E-02 1.231E-02 Magnetic moment per site: atom: 1 charge: 11.2188 magn: 0.0353 constr: 0.0000 atom: 2 charge: 8.4236 magn: -0.1216 constr: 0.0000 atom: 3 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 4 charge: 5.4148 magn: 0.1666 constr: 0.0000 atom: 5 charge: 5.4148 magn: 0.1666 constr: 0.0000 total cpu time spent up to now is 168.9 secs total energy = -379.30199399 Ry Harris-Foulkes estimate = -379.28173277 Ry estimated scf accuracy < 0.10630529 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.7 negative rho (up, down): 1.406E-02 1.201E-02 Magnetic moment per site: atom: 1 charge: 11.2102 magn: -0.0445 constr: 0.0000 atom: 2 charge: 8.5277 magn: -0.1353 constr: 0.0000 atom: 3 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 4 charge: 5.3761 magn: 0.1135 constr: 0.0000 atom: 5 charge: 5.3761 magn: 0.1135 constr: 0.0000 total cpu time spent up to now is 176.0 secs total energy = -379.27901998 Ry Harris-Foulkes estimate = -379.37678465 Ry estimated scf accuracy < 0.35448867 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.9 negative rho (up, down): 1.376E-02 1.222E-02 Magnetic moment per site: atom: 1 charge: 11.1982 magn: -0.0505 constr: 0.0000 atom: 2 charge: 8.5214 magn: -0.0850 constr: 0.0000 atom: 3 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 4 charge: 5.3770 magn: 0.0537 constr: 0.0000 atom: 5 charge: 5.3770 magn: 0.0537 constr: 0.0000 total cpu time spent up to now is 182.8 secs total energy = -379.33096977 Ry Harris-Foulkes estimate = -379.33007994 Ry estimated scf accuracy < 0.00179785 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 5.0 negative rho (up, down): 1.320E-02 1.311E-02 Magnetic moment per site: atom: 1 charge: 11.1963 magn: -0.0100 constr: 0.0000 atom: 2 charge: 8.5244 magn: -0.0239 constr: 0.0000 atom: 3 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 4 charge: 5.3774 magn: 0.0175 constr: 0.0000 atom: 5 charge: 5.3774 magn: 0.0175 constr: 0.0000 total cpu time spent up to now is 190.1 secs total energy = -379.33234200 Ry Harris-Foulkes estimate = -379.33190139 Ry estimated scf accuracy < 0.00040842 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 3.2 negative rho (up, down): 1.310E-02 1.323E-02 Magnetic moment per site: atom: 1 charge: 11.1965 magn: -0.0006 constr: 0.0000 atom: 2 charge: 8.5238 magn: -0.0028 constr: 0.0000 atom: 3 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 4 charge: 5.3773 magn: 0.0018 constr: 0.0000 atom: 5 charge: 5.3773 magn: 0.0018 constr: 0.0000 total cpu time spent up to now is 197.0 secs total energy = -379.33260253 Ry Harris-Foulkes estimate = -379.33257331 Ry estimated scf accuracy < 0.00003393 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 = 7.71E-08, avg # of iterations = 3.7 negative rho (up, down): 1.313E-02 1.314E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0004 constr: 0.0000 atom: 2 charge: 8.5236 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0001 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 204.0 secs total energy = -379.33263461 Ry Harris-Foulkes estimate = -379.33263457 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 4.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 211.0 secs total energy = -379.33263532 Ry Harris-Foulkes estimate = -379.33263532 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-11, avg # of iterations = 5.1 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 218.3 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.3E-09 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 = 2.91E-12, avg # of iterations = 5.0 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 225.4 secs total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 1.7E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-13, avg # of iterations = 4.4 negative rho (up, down): 1.313E-02 1.313E-02 Magnetic moment per site: atom: 1 charge: 11.1966 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.5236 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.3771 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.3771 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 232.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0833 10.0833 10.0833 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4544 -21.8423 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6364 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0916 14.0916 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4536 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8418 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2730 -4.2465 4.3024 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2727 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4536 -21.8755 -21.8401 -21.8223 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8216 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2478 14.4588 14.4868 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2860 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9697 10.4986 14.1092 14.4985 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1376 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2072 14.2344 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5767 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8896 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7947 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8887 -21.8887 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5010 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4518 -21.8872 -21.8872 -21.8698 -5.7460 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1521 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3739 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8211 14.8211 14.8211 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -45.4547 -21.8252 -21.8252 -21.8252 -6.9141 -5.7569 -5.7569 -4.3802 -4.3802 -4.3802 -4.2298 -4.2298 5.1750 7.0882 7.0882 7.0882 9.5164 9.5164 9.5164 10.0834 10.0834 10.0834 12.7254 12.7254 12.7254 15.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3190 PWs) bands (ev): -45.4544 -21.8424 -21.8245 -21.8245 -6.7813 -5.7084 -5.7050 -4.3925 -4.3925 -4.3792 -4.2865 -4.2218 4.6365 7.1986 7.1986 7.4155 9.2401 9.2401 9.4542 9.7025 10.0061 10.0061 12.7264 13.2374 13.2374 15.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3174 PWs) bands (ev): -45.4539 -21.8764 -21.8231 -21.8231 -6.4985 -5.6036 -5.5975 -4.4169 -4.4169 -4.4136 -4.3772 -4.2081 3.9915 6.8462 7.4859 7.4859 8.6283 8.6283 9.3354 10.0464 10.0464 10.3237 12.7283 14.0915 14.0915 14.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3218 PWs) bands (ev): -45.4537 -21.8933 -21.8224 -21.8224 -6.3455 -5.5561 -5.5321 -4.4872 -4.4290 -4.4290 -4.3761 -4.2029 3.7717 6.3482 7.7531 7.7531 8.2303 8.2303 9.2785 10.0914 10.0914 11.1431 12.7293 13.8136 14.4809 14.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3183 PWs) bands (ev): -45.4542 -21.8419 -21.8413 -21.8238 -6.6538 -5.6740 -5.6522 -4.4097 -4.3923 -4.3912 -4.2729 -4.2465 4.3025 7.0934 7.3107 7.6823 8.7374 9.1165 9.2494 9.7062 9.7791 10.0528 13.2071 13.2726 13.5886 15.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3181 PWs) bands (ev): -45.4537 -21.8756 -21.8401 -21.8224 -6.3927 -5.5914 -5.5435 -4.4403 -4.4166 -4.3902 -4.3193 -4.2349 3.7967 6.8123 7.4599 7.6001 8.1790 8.6335 9.1552 9.7011 9.7500 10.4966 13.2439 14.0971 14.2846 15.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3204 PWs) bands (ev): -45.4534 -21.8924 -21.8393 -21.8217 -6.2612 -5.5308 -5.4953 -4.4696 -4.4290 -4.3894 -4.3294 -4.2344 3.6026 6.3629 7.6754 7.7566 7.8836 8.2428 9.3273 9.7072 9.7300 10.8121 13.2477 14.4588 14.4867 14.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3203 PWs) bands (ev): -45.4531 -21.8740 -21.8735 -21.8209 -6.2257 -5.5046 -5.4169 -4.4295 -4.4166 -4.4155 -4.2960 -4.1992 3.4439 6.8192 6.8405 7.8772 8.0069 8.2411 8.5431 9.2782 10.2359 10.2937 14.0739 14.1356 14.7184 15.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3206 PWs) bands (ev): -45.4529 -21.8905 -21.8729 -21.8202 -6.1740 -5.4023 -5.3588 -4.4415 -4.4289 -4.4158 -4.3043 -4.1555 3.2861 6.3779 6.8713 7.7510 8.1643 8.2818 8.2908 9.1952 9.9698 10.4986 14.1092 14.4984 14.9766 15.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3168 PWs) bands (ev): -45.4526 -21.8895 -21.8895 -21.8194 -6.1680 -5.2793 -5.2793 -4.4422 -4.4289 -4.4289 -4.3352 -4.0783 3.1377 6.2664 6.5606 7.8967 7.8967 8.3165 8.3165 8.9642 9.5844 10.7375 14.5043 14.5043 15.1951 16.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -45.4539 -21.8413 -21.8406 -21.8406 -6.5278 -5.6301 -5.6301 -4.4148 -4.4148 -4.3847 -4.2513 -4.2513 4.1060 7.0700 7.0700 7.8656 8.5168 8.5168 9.6583 9.6583 9.7850 9.8178 13.5615 13.5757 13.5757 16.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3185 PWs) bands (ev): -45.4534 -21.8747 -21.8395 -21.8392 -6.2765 -5.5849 -5.5291 -4.4441 -4.4050 -4.3671 -4.2779 -4.2286 3.7376 6.8082 6.9802 7.4116 8.0839 8.4282 9.1331 9.7940 9.8982 10.2504 13.4526 14.2071 14.2343 15.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3190 PWs) bands (ev): -45.4531 -21.8915 -21.8387 -21.8385 -6.1554 -5.5618 -5.4665 -4.4503 -4.3979 -4.3442 -4.3001 -4.2321 3.5768 6.3722 6.9117 7.4456 7.9653 8.6446 8.7664 9.8472 9.9012 10.3926 13.3528 14.5427 14.5874 15.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3187 PWs) bands (ev): -45.4529 -21.8732 -21.8728 -21.8378 -6.0899 -5.5373 -5.4680 -4.4277 -4.3979 -4.3264 -4.2385 -4.1759 3.5694 6.6903 6.7830 6.8521 7.3439 8.1520 9.3727 9.5654 9.8788 10.3024 13.9275 14.1739 14.5486 15.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3208 PWs) bands (ev): -45.4526 -21.8897 -21.8721 -21.8371 -6.0356 -5.4905 -5.4113 -4.4220 -4.3785 -4.3042 -4.2492 -4.1332 3.4694 6.3761 6.6488 6.7516 7.2188 8.2015 9.0997 9.5874 9.6672 10.4686 14.0133 14.4380 14.7946 16.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3200 PWs) bands (ev): -45.4524 -21.8888 -21.8888 -21.8363 -6.0292 -5.3852 -5.3852 -4.4139 -4.3336 -4.2844 -4.2844 -4.0536 3.3900 6.2547 6.5650 6.7415 6.7415 8.2067 8.7498 9.5110 9.5110 10.7251 14.4196 14.4196 14.9721 16.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3217 PWs) bands (ev): -45.4524 -21.8717 -21.8712 -21.8712 -5.8460 -5.5562 -5.5562 -4.3783 -4.3783 -4.2011 -4.1186 -4.1186 3.8120 6.1402 6.1402 6.7642 7.0661 7.0661 8.5585 10.2313 10.2313 10.3684 14.0223 14.4807 14.4807 16.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3190 PWs) bands (ev): -45.4521 -21.8880 -21.8707 -21.8705 -5.7809 -5.5953 -5.5009 -4.3712 -4.3515 -4.1157 -4.1095 -4.0603 3.9078 5.8653 6.0884 6.3429 6.9590 7.0435 7.9059 10.2932 10.3406 10.5035 14.2892 14.5008 14.7446 16.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3176 PWs) bands (ev): -45.4519 -21.8872 -21.8872 -21.8698 -5.7459 -5.5404 -5.5404 -4.3572 -4.3304 -4.0489 -4.0489 -3.9885 4.1522 5.7936 5.7936 6.1914 6.5739 7.0015 7.0610 10.4262 10.4262 10.7004 14.5885 14.5885 14.8500 17.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -45.4516 -21.8864 -21.8864 -21.8864 -5.6029 -5.6029 -5.6029 -4.3288 -4.3288 -3.9445 -3.9445 -3.9445 5.3740 5.4495 5.4495 5.4495 6.0527 6.5784 6.5784 10.6881 10.6881 10.6881 14.8210 14.8210 14.8210 17.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8955 ev ! total energy = -379.33263535 Ry Harris-Foulkes estimate = -379.33263535 Ry estimated scf accuracy < 3.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -75.28260918 Ry hartree contribution = 67.87240525 Ry xc contribution = -101.76172781 Ry ewald contribution = -270.16070346 Ry smearing contrib. (-TS) = -0.00000016 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.313E-02 1.313E-02 atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.313E-02 1.313E-02 total stress (Ry/bohr**3) (kbar) P= -0.16 -0.00000107 0.00000000 0.00000000 -0.16 0.00 0.00 0.00000000 -0.00000107 0.00000000 0.00 -0.16 0.00 0.00000000 0.00000000 -0.00000107 0.00 0.00 -0.16 kinetic stress (kbar) 22590.77 0.00 0.00 0.00 22590.77 0.00 0.00 0.00 22590.77 local stress (kbar) 1850.54 0.00 -0.00 0.00 1850.54 -0.00 -0.00 -0.00 1850.54 nonloc. stress (kbar) 7561.86 0.00 0.00 0.00 7561.86 0.00 0.00 0.00 7561.86 hartree stress (kbar) 8185.64 -0.00 -0.00 -0.00 8185.64 0.00 -0.00 0.00 8185.64 exc-cor stress (kbar) 11055.03 0.00 0.00 0.00 11055.03 -0.00 0.00 -0.00 11055.03 corecor stress (kbar) -18661.71 -0.00 0.00 -0.00 -18661.71 -0.00 0.00 -0.00 -18661.71 ewald stress (kbar) -32582.29 0.00 0.00 0.00 -32582.29 0.00 0.00 0.00 -32582.29 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 18.53s CPU 18.72s WALL ( 2 calls) electrons : 163.01s CPU 164.70s WALL ( 2 calls) forces : 22.22s CPU 22.31s WALL ( 2 calls) stress : 56.00s CPU 56.34s WALL ( 2 calls) Called by init_run: wfcinit : 1.10s CPU 1.12s WALL ( 2 calls) potinit : 2.83s CPU 2.87s WALL ( 2 calls) Called by electrons: c_bands : 37.83s CPU 38.12s WALL ( 23 calls) sum_band : 59.74s CPU 60.22s WALL ( 23 calls) v_of_rho : 10.22s CPU 10.46s WALL ( 25 calls) v_h : 0.38s CPU 0.37s WALL ( 25 calls) v_xc : 11.34s CPU 11.60s WALL ( 29 calls) newd : 57.84s CPU 58.23s WALL ( 25 calls) mix_rho : 1.48s CPU 1.50s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.74s WALL ( 260 calls) cegterg : 31.83s CPU 32.00s WALL ( 115 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 115 calls) addusdens : 51.16s CPU 51.60s WALL ( 23 calls) Called by *egterg: h_psi : 25.82s CPU 25.94s WALL ( 620 calls) s_psi : 1.35s CPU 1.34s WALL ( 620 calls) g_psi : 0.26s CPU 0.20s WALL ( 495 calls) cdiaghg : 0.99s CPU 0.96s WALL ( 610 calls) cegterg:over : 1.38s CPU 1.46s WALL ( 495 calls) cegterg:upda : 1.26s CPU 1.31s WALL ( 495 calls) cegterg:last : 0.47s CPU 0.45s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 23.02s CPU 23.14s WALL ( 620 calls) h_psi:vnl : 2.67s CPU 2.67s WALL ( 620 calls) add_vuspsi : 1.51s CPU 1.41s WALL ( 620 calls) General routines calbec : 1.58s CPU 1.69s WALL ( 755 calls) fft : 5.97s CPU 5.99s WALL ( 843 calls) ffts : 0.17s CPU 0.14s WALL ( 96 calls) fftw : 22.56s CPU 22.58s WALL ( 20818 calls) interpolate : 1.00s CPU 1.00s WALL ( 96 calls) Parallel routines fft_scatter : 3.34s CPU 3.36s WALL ( 21757 calls) PWSCF : 4m20.44s CPU 4m26.25s WALL This run was terminated on: 18:56:39 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915765 resources: utime ~2112s, stime ~10s, Rss ~173816, inblocks ~215715, outblocks ~214332 ; . 44 aiida/nodes/10/61/0338-895e-4db8-b52f-ccc0d2274b85/path/data-file.xml 8bb613135ea0068c34e70151a63b5cf8 f8836145ee3b7afa4c38c7a963f359a4f5707f4c ? ? ;
T T F F None free 7.408249940026013E+000 7.408249940026013E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249940026013E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249940026013E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.408249940026013E+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 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Pb 2.072000000000000E+002 pb_pbesol_v1.uspp.F.UPF Ti 4.786700000000000E+001 ti_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 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 3218 F 100929 25533 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 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 2 F 31 26 4.400000000000000E+001 4.371514792647820E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 1.388888888888888E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 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3206 3168 3164 3185 3190 3187 3208 3200 3217 3190 3176 3184
; . 45 aiida/nodes/12/ . . ? ? . . 46 aiida/nodes/12/d1/ . . ? ? . . 47 aiida/nodes/12/d1/f342-38fd-448f-ba80-502b3678bae3/ . . ? ? . . 48 aiida/nodes/12/d1/f342-38fd-448f-ba80-502b3678bae3/path/ . . ? ? . . 49 aiida/nodes/18/ . . ? ? . . 50 aiida/nodes/18/d8/ . . ? ? . . 51 aiida/nodes/18/d8/5189-f77c-4acd-adf8-bc4aaf62f74d/ . . ? ? . . 52 aiida/nodes/18/d8/5189-f77c-4acd-adf8-bc4aaf62f74d/path/ . . ? ? . . 53 aiida/nodes/18/d8/5189-f77c-4acd-adf8-bc4aaf62f74d/path/pb_pbesol_v1.uspp.F.UPF 529dbbde8b747540451de028f8a4aa01 7305e11b168c44a31ce2f59102b4e842db264824 ? ? ; 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 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.10000000000 -1.55534632800 6S 6 0 2.00 0.00000000000 2.30000000000 -0.88901088400 6P 6 1 2.00 0.00000000000 2.30000000000 -0.25846794200 0 Version Number Pb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -163.59691392700 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 2.00 0.00000000000E+00 6.97811114178E-10 1.41328740082E-09 2.14687605588E-09 2.89903559617E-09 3.67023614587E-09 4.46095973043E-09 5.27170057784E-09 6.10296542751E-09 6.95527384705E-09 7.82915855694E-09 8.72516576360E-09 9.64385550068E-09 1.05858019792E-08 1.15515939463E-08 1.25418350535E-08 1.35571442336E-08 1.45981560881E-08 1.56655212830E-08 1.67599069566E-08 1.78819971353E-08 1.90324931622E-08 2.02121141347E-08 2.14215973542E-08 2.26616987873E-08 2.39331935375E-08 2.52368763306E-08 2.65735620108E-08 2.79440860500E-08 2.93493050705E-08 3.07900973799E-08 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1.28473618507E-08 1.41424821730E-08 1.55451606314E-08 1.70649964191E-08 1.87111383483E-08 2.04930291096E-08 2.24226293257E-08 2.45104125218E-08 2.67695582535E-08 2.92134916333E-08 3.18566099533E-08 3.47155617425E-08 3.78060327348E-08 4.11471838032E-08 4.47586593313E-08 4.86611401370E-08 5.28790584463E-08 5.74355284744E-08 6.23578183669E-08 6.76753528112E-08 7.34176354709E-08 7.96204299739E-08 8.63173223843E-08 9.35485068901E-08 1.01355927923E-07 1.09783742003E-07 1.18882396035E-07 1.28702632488E-07 1.39301394549E-07 1.50740898330E-07 1.63084699993E-07 1.76406399792E-07 1.90779753781E-07 2.06288528960E-07 2.23021472106E-07 2.41073042557E-07 2.60548665942E-07 2.81556996700E-07 3.04219078174E-07 3.28664116968E-07 3.55030243198E-07 3.83469673649E-07 4.14141416994E-07 4.47221089043E-07 4.82896936546E-07 5.21369454120E-07 5.62860128683E-07 6.07600619316E-07 6.55845906116E-07 7.07869562905E-07 7.63963936823E-07 8.24449965935E-07 8.89664684004E-07 9.59980332758E-07 1.03579173365E-06 1.11752672896E-06 1.20564938212E-06 1.30065153856E-06 1.40307226053E-06 1.51348713852E-06 1.63251647917E-06 1.76083424942E-06 1.89915677741E-06 2.04826529116E-06 2.20899609007E-06 2.38225134489E-06 2.56900789397E-06 2.77030648617E-06 2.98728211995E-06 3.22114840271E-06 3.47321336896E-06 3.74489557072E-06 4.03770719056E-06 4.35328997982E-06 4.69340918698E-06 5.05996004879E-06 5.45499761141E-06 5.88071710509E-06 6.33949652013E-06 6.83389451270E-06 7.36665824457E-06 7.94076067576E-06 8.55938535919E-06 9.22597525331E-06 9.94422762590E-06 1.07181262919E-05 1.15519659643E-05 1.24503543516E-05 1.34182647254E-05 1.44610473094E-05 1.55844514067E-05 1.67946813630E-05 1.80983883210E-05 1.95027537984E-05 2.10154856238E-05 2.26448811301E-05 2.43998753086E-05 2.62900519559E-05 2.83257431830E-05 3.05180432301E-05 3.28788816879E-05 3.54210889797E-05 3.81584373802E-05 4.11057471379E-05 4.42789240434E-05 4.76950602610E-05 5.13725241501E-05 5.53310104279E-05 5.95916932270E-05 6.41772837774E-05 6.91121487809E-05 7.44224495868E-05 8.01362156039E-05 8.62835220907E-05 9.28966045772E-05 1.00009989876E-04 1.07660694441E-04 1.15888316397E-04 1.24735279070E-04 1.34246952361E-04 1.44471868841E-04 1.55461930625E-04 1.67272551078E-04 1.79962966099E-04 1.93596364226E-04 2.08240165805E-04 2.23966273599E-04 2.40851229603E-04 2.58976588570E-04 2.78429060470E-04 2.99300822220E-04 3.21689781045E-04 3.45699755340E-04 3.71440812619E-04 3.99029451759E-04 4.28588824429E-04 4.60249004251E-04 4.94147055060E-04 5.30427302832E-04 5.69241369960E-04 6.10748257086E-04 6.55114369898E-04 7.02513386192E-04 7.53126168640E-04 8.07140454179E-04 8.64750467802E-04 9.26156441261E-04 9.91563775684E-04 1.06118229524E-03 1.13522497300E-03 1.21390653875E-03 1.29744180278E-03 1.38604340286E-03 1.47991943027E-03 1.57927028042E-03 1.68428511813E-03 1.79513769067E-03 1.91198120454E-03 2.03494274525E-03 2.16411633218E-03 2.29955514973E-03 2.44126251349E-03 2.58918125317E-03 2.74318183046E-03 2.90304836813E-03 3.06846287735E-03 3.23898715039E-03 3.41404199040E-03 3.59288392180E-03 3.77457830732E-03 3.95796918285E-03 4.14164512540E-03 4.32390035301E-03 4.50269150483E-03 4.67558843540E-03 4.83971930441E-03 4.99170909666E-03 5.12761043851E-03 5.24282725239E-03 5.33202884225E-03 5.38905488957E-03 5.40681077856E-03 5.37715034200E-03 5.29074874666E-03 5.13696081154E-03 4.90366696642E-03 4.57710526058E-03 4.14168717563E-03 3.57980025143E-03 2.87159323972E-03 1.99474660606E-03 9.24228141740E-04 -3.67967899158E-04 -1.91309280962E-03 -3.74592953321E-03 -5.90508667140E-03 -8.43329816703E-03 -1.13777259532E-02 -1.47902556636E-02 -1.87277827916E-02 -2.32524765286E-02 -2.84320111676E-02 -3.43397534300E-02 -4.10548852141E-02 -4.86624472673E-02 -5.72532775224E-02 -6.69238182150E-02 -7.77757641632E-02 -8.99155118535E-02 -1.03453375950E-01 -1.18502524825E-01 -1.35177587247E-01 -1.53592880672E-01 -1.73860197737E-01 -1.96086099451E-01 -2.20368647283E-01 -2.46793517178E-01 -2.75429439407E-01 -3.06322909351E-01 -3.39492136042E-01 -3.74920202022E-01 -4.12547437663E-01 -4.52263047788E-01 -4.93896061528E-01 -5.37205743482E-01 -5.81871659596E-01 -6.27483678069E-01 -6.73532284688E-01 -7.19399692370E-01 -7.64352365085E-01 -8.07535698361E-01 -8.47971749301E-01 -8.84561052266E-01 -9.16089674720E-01 -9.41242782734E-01 -9.58626022407E-01 -9.66796002294E-01 -9.64301024289E-01 -9.49732904211E-01 -9.21790240341E-01 -8.79352720957E-01 -8.21565005483E-01 -7.47927297004E-01 -6.58387910995E-01 -5.53430979045E-01 -4.34149928451E-01 -3.02294762894E-01 -1.60278739738E-01 -1.11283378621E-02 1.41639646212E-01 2.94227154478E-01 4.42855518196E-01 5.84147530833E-01 7.15553403297E-01 8.35738413364E-01 9.44780748035E-01 1.04392407836E+00 1.13447810307E+00 1.21524224293E+00 1.27754605767E+00 1.29639232037E+00 1.21746512018E+00 9.27912096966E-01 5.21954846247E-01 1.85426979212E-01 -2.40031260001E-02 -2.93560118137E-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 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 3.56283568155E-01 1 2 -2.61189859246E+00 2 2 -1.53685727317E+00 3 3 -1.25200825553E+00 3 4 -4.01779355834E+00 4 4 4.05592938804E-01 5 5 5.49614402829E+00 5 6 -8.64610843024E+00 6 6 1.34837051123E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -6.95033168928E-01 Q_int 0.00000000000E+00 -9.00369101459E-19 -3.69322522145E-18 -8.52233816161E-18 -1.55400321855E-17 -2.49076545691E-17 -3.67960689316E-17 -5.13861746391E-17 -6.88694536337E-17 -8.94485461184E-17 -1.13337856595E-16 -1.40764191832E-16 -1.71967432428E-16 -2.07201239704E-16 -2.46733799766E-16 -2.90848606672E-16 -3.39845286720E-16 -3.94040465998E-16 -4.53768683439E-16 -5.19383351740E-16 -5.91257768619E-16 -6.69786181031E-16 -7.55384905073E-16 -8.48493504469E-16 -9.49576030670E-16 -1.05912232775E-15 -1.17764940545E-15 -1.30570288392E-15 -1.44385851385E-15 -1.59272377582E-15 -1.75293956315E-15 -1.92518195236E-15 -2.11016406588E-15 -2.30863803174E-15 -2.52139704530E-15 -2.74927753822E-15 -2.99316146024E-15 -3.25397867961E-15 -3.53270950829E-15 -3.83038735832E-15 -4.14810153617E-15 -4.48700018218E-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 ; . 54 aiida/nodes/1c/ . . ? ? . . 55 aiida/nodes/1c/59/ . . ? ? . . 56 aiida/nodes/1c/59/db50-a170-444c-8e95-6f70479496b1/ . . ? ? . . 57 aiida/nodes/1c/59/db50-a170-444c-8e95-6f70479496b1/path/ . . ? ? . . 58 aiida/nodes/1d/ . . ? ? . . 59 aiida/nodes/1d/2d/ . . ? ? . . 60 aiida/nodes/1d/2d/4fae-dc2e-419b-b4b4-9c501a61afbf/ . . ? ? . . 61 aiida/nodes/1d/2d/4fae-dc2e-419b-b4b4-9c501a61afbf/path/ . . ? ? . . 62 aiida/nodes/1e/ . . ? ? . . 63 aiida/nodes/1e/05/ . . ? ? . . 64 aiida/nodes/1e/05/7f06-f13e-47e4-8de7-0b2282fbd09f/ . . ? ? . . 65 aiida/nodes/1e/05/7f06-f13e-47e4-8de7-0b2282fbd09f/path/ . . ? ? . . 66 aiida/nodes/24/ . . ? ? . . 67 aiida/nodes/24/01/ . . ? ? . . 68 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 69 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 70 aiida/nodes/27/ . . ? ? . . 71 aiida/nodes/27/a2/ . . ? ? . . 72 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/ . . ? ? . . 73 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/path/ . . ? ? . . 74 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/ . . ? ? . . 75 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/.aiida/ . . ? ? . . 76 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/.aiida/calcinfo.json 21ab628cf913eb38d332a977f519f75b fef85d6f8b2ca0de561d6b785ea3eab63d7c466b ? ? '{"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/18/d8/5189-f77c-4acd-adf8-bc4aaf62f74d/path/pb_pbesol_v1.uspp.F.UPF", "./pseudo/pb_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/75/54/acce-7131-4a45-841a-0f1f55dedc0f/path/ti_pbesol_v1.uspp.F.UPF", "./pseudo/ti_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": "27a2db6e-accb-49aa-b710-bcf1d607e5a5"}' . 77 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/.aiida/job_tmpl.json 6a782c3f942a0921aa8e6dcfbe470eff 5f1cc749f47a6370f11b3ccd4ce5bb1fad84c153 ? ? '{"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-33966", "stdin_name": null}' . 78 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/_aiidasubmit.sh 3163ba1a6c0929e8abb560ca8c278dd7 38c34f4cc2bee80e96a0c548666a5266390eda39 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-33966" #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' ; . 79 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/aiida.in 535c7fde43b9d65fe73046bdf0feed15 c2ed1e63422a2613419d2a4dcba3156f8c80775c ? ? ;&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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Pb 207.2 pb_pbesol_v1.uspp.F.UPF Ti 47.867 ti_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Pb 0.0000000000 0.0000000000 0.0000000000 Ti 1.9859759400 1.9859759400 1.9859759400 O 1.9859759400 1.9859759400 0.0000000000 O 1.9859759400 0.0000000000 1.9859759400 O 0.0000000000 1.9859759400 1.9859759400 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.9719518800 0.0000000000 0.0000000000 0.0000000000 3.9719518800 0.0000000000 0.0000000000 0.0000000000 3.9719518800 ; . 80 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/out/ . . ? ? . . 81 aiida/nodes/27/a2/db6e-accb-49aa-b710-bcf1d607e5a5/raw_input/pseudo/ . . ? ? . . 82 aiida/nodes/3a/ . . ? ? . . 83 aiida/nodes/3a/b3/ . . ? ? . . 84 aiida/nodes/3a/b3/f2ef-b4a5-4c43-87d5-a955599fced1/ . . ? ? . . 85 aiida/nodes/3a/b3/f2ef-b4a5-4c43-87d5-a955599fced1/path/ . . ? ? . . 86 aiida/nodes/3b/ . . ? ? . . 87 aiida/nodes/3b/18/ . . ? ? . . 88 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 89 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 90 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 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 3.00507537280E-04 3.10940645372E-04 3.21552092887E-04 3.32344928287E-04 3.43322252146E-04 3.54487218036E-04 3.65843033437E-04 3.77392960653E-04 3.89140317755E-04 4.01088479533E-04 4.13240878461E-04 4.25601005689E-04 4.38172412041E-04 4.50958709041E-04 4.63963569943E-04 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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 5 2 Beta L 511 0.00000000000E+00 7.36776559233E-15 1.10093253132E-10 1.01441954537E-10 1.04536369160E-10 1.06532591701E-10 1.08702905570E-10 1.10929671950E-10 1.13233493384E-10 1.15621203346E-10 1.18102325608E-10 1.20687263963E-10 1.23385996883E-10 1.26210752805E-10 1.29173778270E-10 1.32289282293E-10 1.35570479951E-10 1.39034805492E-10 1.42697295497E-10 1.46577625426E-10 1.50693841545E-10 1.55068158735E-10 1.59721792161E-10 1.64679576155E-10 1.69965988175E-10 1.75609694561E-10 1.81639592442E-10 1.88086983761E-10 1.94985997424E-10 2.02372077792E-10 2.10282483867E-10 2.18760827807E-10 2.27848332308E-10 2.37591959792E-10 2.48043984003E-10 2.59252053222E-10 2.71278186596E-10 2.84180228914E-10 2.98019656270E-10 3.12870261915E-10 3.28798517384E-10 3.45888631537E-10 3.64213276889E-10 3.83865282514E-10 4.04947675316E-10 4.27530725021E-10 4.51754314834E-10 4.77705289556E-10 5.05507481678E-10 5.35295766342E-10 5.67187005454E-10 6.01341719325E-10 6.37893321762E-10 6.77017961645E-10 7.18864135982E-10 7.63631456654E-10 8.11496257067E-10 8.62670297903E-10 9.17365801875E-10 9.75795617723E-10 1.03822132056E-09 1.10488116594E-09 1.17606153259E-09 1.25202112152E-09 1.33309768174E-09 1.41957750435E-09 1.51182869112E-09 1.61019040615E-09 1.71506030956E-09 1.82681695652E-09 1.94590739851E-09 2.07278126776E-09 2.20790658053E-09 2.35179499737E-09 2.50497055622E-09 2.66801348825E-09 2.84148991416E-09 3.02610244488E-09 3.22242434409E-09 3.43122035327E-09 3.65324549680E-09 3.88922027038E-09 4.14007980545E-09 4.40663928850E-09 4.68980412753E-09 4.99065332818E-09 5.31011509012E-09 5.64939102335E-09 6.00958022469E-09 6.39189969266E-09 6.79771605884E-09 7.22829421902E-09 7.68517770652E-09 8.16983381280E-09 8.68389706413E-09 9.22902168718E-09 9.80710469764E-09 1.04199305190E-08 1.10695672322E-08 1.17581004274E-08 1.24877701439E-08 1.32609662737E-08 1.40800965692E-08 1.49478053672E-08 1.58669324074E-08 1.68402964723E-08 1.78710574934E-08 1.89624261062E-08 2.01177965595E-08 2.13408823579E-08 2.26353979096E-08 2.40054612324E-08 2.54552557964E-08 2.69892670643E-08 2.86122734663E-08 3.03291226756E-08 3.21453278937E-08 3.40661062605E-08 3.60975778025E-08 3.82457268731E-08 4.05171401622E-08 4.29186887664E-08 4.54574965151E-08 4.81412730836E-08 5.09780530881E-08 5.39762180881E-08 5.71447880942E-08 6.04930993635E-08 6.40311546177E-08 6.77693021425E-08 7.17186373155E-08 7.58907901973E-08 8.02978706495E-08 8.49530932053E-08 8.98696545677E-08 9.50621815446E-08 1.00545575642E-07 1.06336021053E-07 1.12449943513E-07 1.18905316240E-07 1.25720680683E-07 1.32915461241E-07 1.40510601171E-07 1.48527906859E-07 1.56989951814E-07 1.65921456044E-07 1.75347308552E-07 1.85294917906E-07 1.95792188878E-07 2.06868969250E-07 2.18556776767E-07 2.30888629289E-07 2.43898957354E-07 2.57625291515E-07 2.72105361671E-07 2.87380356092E-07 3.03492864450E-07 3.20488489239E-07 3.38414204142E-07 3.57320279632E-07 3.77259852415E-07 3.98287623427E-07 4.20462798064E-07 4.43846955312E-07 4.68504228633E-07 4.94503864064E-07 5.21916885217E-07 5.50819951375E-07 5.81291756639E-07 6.13417255794E-07 6.47284348462E-07 6.82986026120E-07 7.20620437942E-07 7.60291236576E-07 8.02106118733E-07 8.46180324408E-07 8.92633645371E-07 9.41593339021E-07 9.93192632816E-07 1.04757193159E-06 1.10487935719E-06 1.16527037442E-06 1.22890897827E-06 1.29596816533E-06 1.36662843002E-06 1.44108162895E-06 1.51952919387E-06 1.60218217384E-06 1.68926398033E-06 1.78100889204E-06 1.87766402589E-06 1.97948854673E-06 2.08675743994E-06 2.19975645357E-06 2.31878988778E-06 2.44417566013E-06 2.57624971481E-06 2.71536441625E-06 2.86189119135E-06 3.01622114967E-06 3.17876489215E-06 3.34995497185E-06 3.53024764412E-06 3.72011990445E-06 3.92007670659E-06 4.13064825326E-06 4.35239106698E-06 4.58589271914E-06 4.83176985438E-06 5.09067153912E-06 5.36328043151E-06 5.65031477796E-06 5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -4.44200204752E-02 1 2 -3.52565499958E-01 2 2 1.75935892354E+00 3 3 9.83781624921E+00 3 4 -1.55343391598E+01 4 4 2.36164228517E+01 5 5 4.73822319273E+01 5 6 5.06040547176E+01 6 6 5.39545559397E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -6.31965716785E-02 Q_int 0.00000000000E+00 -2.21343827827E-11 -9.00574241304E-11 -2.06117537219E-10 -3.72757263140E-10 -5.92516741265E-10 -8.68037303091E-10 -1.20206519393E-09 -1.59745542689E-09 -2.05717577376E-09 -2.58431089765E-09 -3.18206663230E-09 -3.85377441314E-09 -4.60289586555E-09 -5.43302755562E-09 -6.34790590928E-09 -7.35141230554E-09 -8.44757834998E-09 -9.64059133479E-09 -1.09347998919E-08 -1.23347198457E-08 -1.38450402729E-08 -1.54706297760E-08 -1.72165429784E-08 -1.90880272483E-08 -2.10905296607E-08 -2.32297042034E-08 -2.55114192385E-08 -2.79417652253E-08 -3.05270627164E-08 -3.32738706340E-08 -3.61889948392E-08 -3.92794970005E-08 -4.25527037764E-08 -4.60162163187E-08 -4.96779201118E-08 -5.35459951556E-08 -5.76289265080E-08 -6.19355151957E-08 -6.64748895092E-08 -7.12565166935E-08 -7.62902150490E-08 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;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 165 aiida/nodes/a7/b8/caef-4b3c-4f2a-a132-e12688a603f4/raw_input/aiida.in c72b8948834a449d69fe5e1075dac4af 4450cfa66996db14ebe1cc9bcfcd28d002c7708b ? ? ;&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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Pb 207.2 pb_pbesol_v1.uspp.F.UPF Ti 47.867 ti_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Pb 0.0000000000 0.0000000000 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Pb ? ? Ti ? ?