#------------------------------------------------------------------------------ #$Date: 2016-11-21 13:05:34 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1666 $ #$URL: svn://localhost/tcod/cif/10/00/01/10000178.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_10000178 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 2016 _chemical_formula_sum 'Cs O3 Ta' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 4.1386157195 _cell_length_b 4.1386157195 _cell_length_c 4.1386157195 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 393.98 _tcod_database_code 10000178 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4112.80526824 _dft_1e_energy -838.415961185 _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 40.0 _dft_correlation_energy -1285.84832993 _dft_ewald_energy -2718.86530133 _dft_fermi_energy 10.4551096134 _dft_hartree_energy 730.324324204 _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 Cs1 0.0 0.0 0.0 Cs Ta1 0.5 0.5 0.5 Ta O1 0.5 0.5 0.0 O loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic 0.009 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.020 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_reference_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' 09e00761-3128-414c-90e8-266490ba6e71 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 8de7e2f9-4837-4e4c-bf94-4df5630fdefd ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' fb54f171-e75b-4b1d-8d4f-8e909ea7f5bb ; ; ; ; ; ; 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 636decc3c4878c68a2d66cd24c1fcc00 f2839c7b0c7460573b2f1117daba8ed2cfb5223d ? 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/08/a2/0a54-2194-4435-b934-29e61d74f229/path/cs_pbe_v1.uspp.F.UPF", "./pseudo/cs_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/46/39/9c9f-eca4-4beb-9d85-bbe7798e9efc/path/ta_pbe_v1.uspp.F.UPF", "./pseudo/ta_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/o_pbe_v1.2.uspp.F.UPF", "./pseudo/o_pbe_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "09e00761-3128-414c-90e8-266490ba6e71"}' . 3 0/.aiida/job_tmpl.json bbe2d6843c873f0fd95ba7a14662e355 25adef63f788861ffc74f1afec6a890bba085077 ? 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": 7200, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-39987", "stdin_name": null}' . 4 0/_aiidasubmit.sh b9d4e0f468f977e555df866dcc7c22cd a96c69a5445a2767e889803a64a152b8b020ba5a ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-39987" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=02:00:00 #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 c1c37e954b8eca8456094a69febc107f bf5669ba31cb1bfb9eb5fd441d11bb57facb9eef ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 6840 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 1 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization = 0.0000000000d+00 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Cs 132.9054519 cs_pbe_v1.uspp.F.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF Ta 180.94788 ta_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Cs 0.0000000000 0.0000000000 0.0000000000 Ta 2.0717193050 2.0717193050 2.0717193050 O 2.0717193050 2.0717193050 0.0000000000 O 2.0717193050 0.0000000000 2.0717193050 O 0.0000000000 2.0717193050 2.0717193050 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1434386100 0.0000000000 0.0000000000 0.0000000000 4.1434386100 0.0000000000 0.0000000000 0.0000000000 4.1434386100 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out 2a592952307a596389bae0c44dd6ca0e b4acd9ec5f5ab1b49316b65249725392ac388ce9 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 28Oct2014 at 19:52:23 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 2933 1177 349 119177 30095 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8300 a.u. unit-cell volume = 480.0421 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.829964 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 119177 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30095 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 119177) G-vector shells 0.91 Mb ( 119177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094669 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 84.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 9.811E-02 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -301.23015232 Ry Harris-Foulkes estimate = -302.78146940 Ry estimated scf accuracy < 1.97560153 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 4.0 negative rho (up, down): 9.934E-02 0.000E+00 total cpu time spent up to now is 30.6 secs total energy = -300.44927937 Ry Harris-Foulkes estimate = -303.84855127 Ry estimated scf accuracy < 9.90296965 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 38.2 secs total energy = -302.30143485 Ry Harris-Foulkes estimate = -302.35102869 Ry estimated scf accuracy < 0.20770908 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 45.6 secs total energy = -302.26444820 Ry Harris-Foulkes estimate = -302.30994045 Ry estimated scf accuracy < 0.09674491 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 53.1 secs total energy = -302.28594423 Ry Harris-Foulkes estimate = -302.28584814 Ry estimated scf accuracy < 0.00185518 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 3.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 60.7 secs total energy = -302.28514457 Ry Harris-Foulkes estimate = -302.28620032 Ry estimated scf accuracy < 0.00218861 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 2.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 68.2 secs total energy = -302.28561294 Ry Harris-Foulkes estimate = -302.28561826 Ry estimated scf accuracy < 0.00002834 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 3.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -302.28561483 Ry Harris-Foulkes estimate = -302.28561774 Ry estimated scf accuracy < 0.00001161 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 1.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 83.2 secs total energy = -302.28561441 Ry Harris-Foulkes estimate = -302.28561555 Ry estimated scf accuracy < 0.00000258 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 90.7 secs total energy = -302.28561489 Ry Harris-Foulkes estimate = -302.28561489 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-12, avg # of iterations = 4.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 98.6 secs total energy = -302.28561489 Ry Harris-Foulkes estimate = -302.28561490 Ry estimated scf accuracy < 6.6E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-12, avg # of iterations = 1.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 106.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -58.6514 -25.0165 -25.0165 -25.0165 -9.3125 -6.9790 -6.9790 -6.7811 3.9130 3.9130 3.9130 7.6959 7.6959 7.6959 8.4447 8.4447 8.4447 9.4240 9.4240 9.4240 11.3299 11.3299 11.3299 15.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3799 PWs) bands (ev): -58.6514 -25.0289 -25.0160 -25.0160 -9.1975 -7.0085 -6.9746 -6.7222 3.9741 3.9741 3.9891 6.8337 7.6003 7.6003 8.1799 8.1799 8.3250 8.9552 9.1970 9.1970 11.3616 12.0231 12.0231 15.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3783 PWs) bands (ev): -58.6513 -25.0537 -25.0149 -25.0149 -8.9182 -7.3187 -6.9657 -6.3684 4.0837 4.1050 4.1050 5.4559 7.2576 7.2576 8.0262 8.0262 8.1028 8.2438 8.7957 8.7957 11.4269 13.2121 13.2121 15.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.6513 -25.0660 -25.0144 -25.0144 -8.7288 -7.5326 -6.9612 -6.1615 3.9822 4.1755 4.1755 5.0151 7.0734 7.0734 7.9184 7.9990 8.0392 8.0392 8.5818 8.5818 11.4605 13.7970 13.7970 15.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3783 PWs) bands (ev): -58.6513 -25.0285 -25.0283 -25.0155 -9.0916 -7.0332 -6.8516 -6.7677 3.8646 4.0490 4.1482 6.6802 6.8093 7.5750 7.8197 7.8769 8.3616 8.5232 8.9265 9.3486 11.9806 12.1111 12.4711 15.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3769 PWs) bands (ev): -58.6513 -25.0531 -25.0273 -25.0144 -8.8404 -7.2461 -6.8749 -6.4323 3.8899 4.1733 4.2136 5.3158 6.5756 7.2251 7.2442 7.7294 8.1764 8.4669 8.5161 9.1585 12.0923 13.2278 13.4505 15.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.6513 -25.0654 -25.0268 -25.0139 -8.6779 -7.4162 -6.8804 -6.2237 3.9523 4.0375 4.3053 4.7799 6.5137 6.8979 7.0396 7.7706 8.2197 8.3035 8.5152 8.8985 12.1210 13.8033 13.9943 15.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.6513 -25.0520 -25.0518 -25.0134 -8.6673 -7.2237 -6.5784 -6.5384 3.7692 4.0466 4.4701 4.9957 5.2963 6.3809 7.1327 7.2767 7.9779 8.5232 8.8719 9.4060 13.2020 13.3028 14.1034 15.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.6512 -25.0642 -25.0514 -25.0129 -8.5672 -7.2550 -6.6149 -6.3579 3.8385 3.8453 4.4595 4.6285 5.1382 6.0353 6.9292 7.1888 7.7805 8.8805 8.9535 9.3414 13.2667 13.8167 14.5316 15.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.6512 -25.0636 -25.0636 -25.0124 -8.5062 -7.2058 -6.4310 -6.4310 3.7713 3.7713 4.2637 4.5785 4.8485 5.6986 6.8475 6.8475 7.6476 9.2076 9.2076 9.3756 13.8237 13.8237 14.8841 15.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.6513 -25.0281 -25.0278 -25.0278 -8.9949 -6.8899 -6.8449 -6.8449 3.8257 3.8257 4.4475 6.5815 6.7249 6.7249 7.6804 7.7560 7.7560 8.6656 9.1449 9.1449 12.4553 12.5376 12.5376 16.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.6513 -25.0525 -25.0269 -25.0267 -8.7708 -7.1224 -6.8315 -6.4787 3.7362 3.7907 4.5646 5.2215 6.4456 6.5821 6.9513 7.7685 7.7890 8.6791 8.7444 9.0943 12.5823 13.4712 13.4975 16.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3768 PWs) bands (ev): -58.6513 -25.0648 -25.0264 -25.0262 -8.6321 -7.2731 -6.8248 -6.2677 3.6863 3.8431 4.4760 4.5965 6.4833 6.5301 6.5488 7.9269 7.9302 8.4422 8.6636 8.9230 12.6187 14.0068 14.0231 16.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.6512 -25.0515 -25.0513 -25.0258 -8.6189 -7.0455 -6.5667 -6.5598 3.5344 3.5480 4.4590 4.9819 5.2504 6.3316 6.7952 7.4417 7.9227 8.6536 8.9532 9.2884 13.5179 13.5771 14.1432 16.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3772 PWs) bands (ev): -58.6512 -25.0636 -25.0508 -25.0252 -8.5337 -7.0699 -6.5976 -6.3637 3.4260 3.5591 4.1935 4.4214 5.1335 6.4500 6.6168 7.5507 7.6838 8.8744 8.9630 9.2839 13.5787 14.0577 14.5642 16.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.6512 -25.0630 -25.0630 -25.0247 -8.4804 -7.0156 -6.4164 -6.4164 3.4152 3.4152 3.8943 4.2680 4.5818 6.6847 6.7236 7.3185 7.3185 9.1632 9.1632 9.3817 14.0793 14.0793 14.9232 16.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3752 PWs) bands (ev): -58.6512 -25.0504 -25.0502 -25.0502 -8.5176 -6.7205 -6.5431 -6.5431 3.1341 3.1341 3.8144 4.9118 5.2121 5.2121 7.0557 7.9001 7.9001 9.0765 9.0765 9.1418 14.2155 14.2214 14.2214 18.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3770 PWs) bands (ev): -58.6512 -25.0624 -25.0498 -25.0496 -8.4640 -6.6973 -6.5311 -6.3782 2.9592 3.0825 3.4142 4.3872 5.0801 5.2037 7.2633 7.9503 8.0736 8.9906 9.2181 9.2376 14.2570 14.6143 14.6416 18.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.6511 -25.0618 -25.0618 -25.0491 -8.4276 -6.6008 -6.3869 -6.3869 2.8827 2.8827 2.9942 4.2504 4.5884 5.1575 7.7597 7.9784 7.9784 9.2304 9.2304 9.3941 14.6584 14.6584 14.9983 17.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.6511 -25.0613 -25.0613 -25.0613 -8.4007 -6.3719 -6.3719 -6.3719 2.6653 2.6653 2.6653 4.1360 4.5917 4.5917 8.1534 8.1534 8.1534 9.4003 9.4003 9.4003 15.0341 15.0341 15.0341 17.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.3998 ev ! total energy = -302.28561489 Ry Harris-Foulkes estimate = -302.28561489 Ry estimated scf accuracy < 8.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.94687203 Ry hartree contribution = 53.75690492 Ry xc contribution = -94.49531549 Ry ewald contribution = -199.60033229 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -6.13 -0.00004167 0.00000000 0.00000000 -6.13 0.00 0.00 0.00000000 -0.00004167 0.00000000 0.00 -6.13 0.00 0.00000000 0.00000000 -0.00004167 0.00 0.00 -6.13 kinetic stress (kbar) 19661.96 0.00 0.00 0.00 19661.96 0.00 0.00 0.00 19661.96 local stress (kbar) 549.86 -0.00 -0.00 -0.00 549.86 -0.00 -0.00 -0.00 549.86 nonloc. stress (kbar) 224.41 0.00 0.00 0.00 224.41 0.00 0.00 0.00 224.41 hartree stress (kbar) 5491.12 0.00 -0.00 0.00 5491.12 -0.00 -0.00 -0.00 5491.12 exc-cor stress (kbar) 10893.01 0.00 0.00 0.00 10893.01 -0.00 0.00 -0.00 10893.01 corecor stress (kbar) -16437.86 0.00 0.00 0.00 -16437.86 0.00 0.00 0.00 -16437.86 ewald stress (kbar) -20388.64 0.00 0.00 0.00 -20388.64 0.00 0.00 0.00 -20388.64 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 = -302.2856148949 Ry new trust radius = 0.0045651078 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 478.54336 a.u.^3 ( 70.91281 Ang^3 ) CELL_PARAMETERS (angstrom) 4.139122005 0.000000000 0.000000000 0.000000000 4.139122005 0.000000000 0.000000000 0.000000000 4.139122005 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 0.000000000 0.000000000 Ta 2.069561003 2.069561003 2.069561003 O 2.069561003 2.069561003 0.000000000 O 2.069561003 0.000000000 2.069561003 O 0.000000000 2.069561003 2.069561003 Writing output data file aiida.save Check: negative starting charge= -0.094669 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094664 negative rho (up, down): 1.007E-01 0.000E+00 extrapolated charge 39.87485, renormalised to 40.00000 total cpu time spent up to now is 171.2 secs per-process dynamical memory: 89.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 178.9 secs total energy = -302.28456376 Ry Harris-Foulkes estimate = -302.44034419 Ry estimated scf accuracy < 0.00073224 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.6 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 186.7 secs total energy = -302.28550869 Ry Harris-Foulkes estimate = -302.28633983 Ry estimated scf accuracy < 0.00228570 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.3 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 194.3 secs total energy = -302.28568371 Ry Harris-Foulkes estimate = -302.28576318 Ry estimated scf accuracy < 0.00026568 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 1.4 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 201.7 secs total energy = -302.28566913 Ry Harris-Foulkes estimate = -302.28570331 Ry estimated scf accuracy < 0.00015736 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 209.0 secs total energy = -302.28564970 Ry Harris-Foulkes estimate = -302.28567307 Ry estimated scf accuracy < 0.00007072 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 216.5 secs total energy = -302.28564860 Ry Harris-Foulkes estimate = -302.28565407 Ry estimated scf accuracy < 0.00001416 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 223.9 secs total energy = -302.28564923 Ry Harris-Foulkes estimate = -302.28564994 Ry estimated scf accuracy < 0.00000153 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 231.4 secs total energy = -302.28564942 Ry Harris-Foulkes estimate = -302.28564945 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 239.0 secs total energy = -302.28564945 Ry Harris-Foulkes estimate = -302.28564944 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.5 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 246.6 secs total energy = -302.28564942 Ry Harris-Foulkes estimate = -302.28564946 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 254.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -58.5889 -24.9576 -24.9576 -24.9576 -9.2759 -6.9436 -6.9436 -6.7336 3.9547 3.9547 3.9547 7.7466 7.7466 7.7466 8.4842 8.4842 8.4842 9.4739 9.4739 9.4739 11.3812 11.3812 11.3812 15.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 ( 3799 PWs) bands (ev): -58.5889 -24.9703 -24.9571 -24.9571 -9.1594 -6.9695 -6.9391 -6.6786 4.0160 4.0160 4.0319 6.8806 7.6495 7.6495 8.2197 8.2197 8.3637 9.0035 9.2458 9.2458 11.4132 12.0775 12.0775 15.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 ( 3783 PWs) bands (ev): -58.5888 -24.9955 -24.9560 -24.9560 -8.8760 -7.2818 -6.9301 -6.3240 4.1270 4.1473 4.1473 5.4987 7.3014 7.3014 8.0708 8.0708 8.1402 8.2880 8.8413 8.8413 11.4790 13.2725 13.2725 15.1918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5005 ( 3764 PWs) bands (ev): -58.5888 -25.0079 -24.9555 -24.9555 -8.6826 -7.4997 -6.9256 -6.1153 4.0215 4.2180 4.2180 5.0606 7.1158 7.1158 7.9601 8.0358 8.0857 8.0857 8.6253 8.6253 11.5130 13.8609 13.8609 15.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1668 ( 3783 PWs) bands (ev): -58.5888 -24.9698 -24.9696 -24.9566 -9.0521 -6.9948 -6.8147 -6.7250 3.9061 4.0913 4.1920 6.7261 6.8551 7.6248 7.8608 7.9144 8.4045 8.5631 8.9744 9.3988 12.0348 12.1661 12.5274 15.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.3337 ( 3769 PWs) bands (ev): -58.5888 -24.9949 -24.9686 -24.9555 -8.7970 -7.2092 -6.8382 -6.3890 3.9315 4.2169 4.2569 5.3564 6.6195 7.2668 7.2863 7.7727 8.2167 8.5122 8.5564 9.2074 12.1473 13.2884 13.5117 15.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.5005 ( 3760 PWs) bands (ev): -58.5888 -25.0073 -24.9681 -24.9550 -8.6310 -7.3825 -6.8439 -6.1784 3.9925 4.0793 4.3491 4.8210 6.5575 6.9373 7.0804 7.8148 8.2635 8.3436 8.5579 8.9451 12.1763 13.8672 14.0589 15.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3337 ( 3764 PWs) bands (ev): -58.5887 -24.9938 -24.9936 -24.9545 -8.6208 -7.1880 -6.5383 -6.4967 3.8103 4.0897 4.5157 5.0346 5.3338 6.4182 7.1677 7.3214 8.0230 8.5674 8.9151 9.4552 13.2624 13.3640 14.1675 15.8412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.5005 ( 3760 PWs) bands (ev): -58.5887 -25.0061 -24.9931 -24.9540 -8.5186 -7.2205 -6.5752 -6.3147 3.8801 3.8871 4.4955 4.6760 5.1756 6.0702 6.9656 7.2273 7.8269 8.9256 9.0010 9.3882 13.3276 13.8807 14.5984 15.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5005-0.5005 ( 3724 PWs) bands (ev): -58.5887 -25.0055 -25.0055 -24.9535 -8.4566 -7.1710 -6.3890 -6.3890 3.8134 3.8134 4.2994 4.6110 4.8997 5.7313 6.8815 6.8815 7.6957 9.2574 9.2574 9.4197 13.8878 13.8878 14.9529 15.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.1668 0.1668 ( 3761 PWs) bands (ev): -58.5888 -24.9694 -24.9691 -24.9691 -8.9540 -6.8458 -6.8080 -6.8080 3.8664 3.8664 4.4943 6.6281 6.7691 6.7691 7.7224 7.7955 7.7955 8.7061 9.1937 9.1937 12.5121 12.5942 12.5942 16.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.1668 0.3337 ( 3779 PWs) bands (ev): -58.5888 -24.9943 -24.9682 -24.9680 -8.7262 -7.0843 -6.7945 -6.4363 3.7752 3.8315 4.6129 5.2610 6.4869 6.6247 6.9919 7.8091 7.8328 8.7206 8.7886 9.1422 12.6396 13.5323 13.5594 16.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.1668-0.5005 ( 3768 PWs) bands (ev): -58.5887 -25.0067 -24.9677 -24.9675 -8.5846 -7.2382 -6.7876 -6.2231 3.7244 3.8838 4.5236 4.6336 6.5183 6.5726 6.5938 7.9734 7.9755 8.4825 8.7042 8.9690 12.6764 14.0711 14.0881 16.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.3337 0.3337 ( 3762 PWs) bands (ev): -58.5887 -24.9932 -24.9930 -24.9670 -8.5716 -7.0083 -6.5265 -6.5186 3.5728 3.5855 4.5066 5.0208 5.2870 6.3693 6.8388 7.4820 7.9707 8.6959 8.9963 9.3361 13.5800 13.6394 14.2077 17.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.3337-0.5005 ( 3772 PWs) bands (ev): -58.5887 -25.0055 -24.9925 -24.9665 -8.4847 -7.0337 -6.5577 -6.3207 3.4627 3.5981 4.2370 4.4565 5.1706 6.4885 6.6607 7.5925 7.7300 8.9196 9.0076 9.3294 13.6412 14.1227 14.6313 16.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668-0.5005-0.5005 ( 3748 PWs) bands (ev): -58.5887 -25.0049 -25.0049 -24.9660 -8.4305 -6.9792 -6.3743 -6.3743 3.4531 3.4531 3.9332 4.3039 4.6144 6.7291 6.7688 7.3589 7.3589 9.2112 9.2112 9.4258 14.1446 14.1446 14.9924 16.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337 0.3337 ( 3752 PWs) bands (ev): -58.5887 -24.9921 -24.9919 -24.9919 -8.4686 -6.6801 -6.5026 -6.5026 3.1687 3.1687 3.8547 4.9526 5.2482 5.2482 7.0999 7.9485 7.9485 9.1212 9.1212 9.1847 14.2813 14.2865 14.2865 18.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337-0.5005 ( 3770 PWs) bands (ev): -58.5886 -25.0043 -24.9915 -24.9913 -8.4139 -6.6577 -6.4905 -6.3355 2.9923 3.1172 3.4509 4.4229 5.1180 5.2398 7.3093 8.0002 8.1257 9.0329 9.2627 9.2810 14.3228 14.6821 14.7094 18.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337-0.5005-0.5005 ( 3760 PWs) bands (ev): -58.5886 -25.0037 -25.0037 -24.9908 -8.3770 -6.5605 -6.3445 -6.3445 2.9158 2.9158 3.0275 4.2873 4.6210 5.1944 7.8110 8.0288 8.0288 9.2747 9.2747 9.4383 14.7264 14.7264 15.0683 17.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5005-0.5005-0.5005 ( 3840 PWs) bands (ev): -58.5886 -25.0031 -25.0031 -25.0031 -8.3497 -6.3293 -6.3293 -6.3293 2.6967 2.6967 2.6967 4.1736 4.6243 4.6243 8.2066 8.2066 8.2066 9.4445 9.4445 9.4445 15.1045 15.1045 15.1045 17.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4493 ev ! total energy = -302.28564943 Ry Harris-Foulkes estimate = -302.28564943 Ry estimated scf accuracy < 1.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.65653909 Ry hartree contribution = 53.68615690 Ry xc contribution = -94.50677589 Ry ewald contribution = -199.80849135 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.64 -0.00000438 0.00000000 0.00000000 -0.64 0.00 0.00 0.00000000 -0.00000438 0.00000000 0.00 -0.64 0.00 0.00000000 0.00000000 -0.00000438 0.00 0.00 -0.64 kinetic stress (kbar) 19730.01 0.00 0.00 0.00 19730.01 0.00 0.00 0.00 19730.01 local stress (kbar) 580.84 -0.00 -0.00 -0.00 580.84 -0.00 -0.00 -0.00 580.84 nonloc. stress (kbar) 224.63 0.00 0.00 0.00 224.63 0.00 0.00 0.00 224.63 hartree stress (kbar) 5501.07 -0.00 -0.00 -0.00 5501.07 -0.00 -0.00 -0.00 5501.07 exc-cor stress (kbar) 10926.23 -0.00 -0.00 -0.00 10926.23 -0.00 -0.00 -0.00 10926.23 corecor stress (kbar) -16489.60 0.00 -0.00 0.00 -16489.60 0.00 0.00 0.00 -16489.60 ewald stress (kbar) -20473.83 -0.00 0.00 -0.00 -20473.83 0.00 0.00 0.00 -20473.83 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 = -302.2856148949 Ry enthalpy new = -302.2856494347 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0005351531 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 -0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 -0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 Writing output data file aiida.save Check: negative starting charge= -0.094664 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094664 negative rho (up, down): 1.010E-01 0.000E+00 extrapolated charge 39.98533, renormalised to 40.00000 total cpu time spent up to now is 319.4 secs per-process dynamical memory: 89.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 1.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 330.7 secs total energy = -302.28563507 Ry Harris-Foulkes estimate = -302.30376607 Ry estimated scf accuracy < 0.00000994 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 338.4 secs total energy = -302.28564790 Ry Harris-Foulkes estimate = -302.28565922 Ry estimated scf accuracy < 0.00003120 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 345.9 secs total energy = -302.28565028 Ry Harris-Foulkes estimate = -302.28565136 Ry estimated scf accuracy < 0.00000363 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 1.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 353.3 secs total energy = -302.28565010 Ry Harris-Foulkes estimate = -302.28565055 Ry estimated scf accuracy < 0.00000216 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 1.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 360.7 secs total energy = -302.28564983 Ry Harris-Foulkes estimate = -302.28565015 Ry estimated scf accuracy < 0.00000100 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 1.8 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 368.1 secs total energy = -302.28564980 Ry Harris-Foulkes estimate = -302.28564989 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 375.5 secs total energy = -302.28564981 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-11, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 383.0 secs total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-12, avg # of iterations = 2.7 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 390.6 secs total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-13, avg # of iterations = 1.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 398.1 secs total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-13, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 405.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4888 8.4888 8.4888 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 ( 3799 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8861 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 ( 3783 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5006 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.1669 ( 3783 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9497 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.3337 ( 3769 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.5006 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3337 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.5006 ( 3760 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4997 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006-0.5006 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.1669 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.3337 ( 3779 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669-0.5006 ( 3768 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337 0.3337 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337-0.5006 ( 3772 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669-0.5006-0.5006 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337 0.3337 ( 3752 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337-0.5006 ( 3770 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2679 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337-0.5006-0.5006 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9840 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5006-0.5006-0.5006 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 5.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62245802 Ry hartree contribution = 53.67786582 Ry xc contribution = -94.50812326 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000004 0.00000000 0.00000000 0.01 0.00 0.00 0.00000000 0.00000004 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 0.00000004 0.00 0.00 0.01 kinetic stress (kbar) 19738.02 0.00 0.00 0.00 19738.02 0.00 0.00 0.00 19738.02 local stress (kbar) 584.49 -0.00 -0.00 -0.00 584.49 -0.00 -0.00 -0.00 584.49 nonloc. stress (kbar) 224.66 0.00 0.00 0.00 224.66 0.00 0.00 0.00 224.66 hartree stress (kbar) 5502.24 -0.00 0.00 -0.00 5502.24 0.00 0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 0.00 0.00 10930.14 0.00 0.00 0.00 10930.14 corecor stress (kbar) -16495.68 -0.00 -0.00 -0.00 -16495.68 -0.00 -0.00 -0.00 -16495.68 ewald stress (kbar) -20483.85 0.00 0.00 0.00 -20483.85 0.00 0.00 0.00 -20483.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -302.2856498157 Ry Begin final coordinates new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 -0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 -0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 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 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8300 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.829964 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) = ( 0.998836 0.000000 0.000000 ) a(2) = ( 0.000000 0.998836 0.000000 ) a(3) = ( 0.000000 0.000000 0.998836 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.001165 0.000000 0.000000 ) b(2) = ( 0.000000 1.001165 0.000000 ) b(3) = ( 0.000000 0.000000 1.001165 ) PseudoPot. # 1 for Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.4994180 0.4994180 0.4994180 ) 3 O tau( 3) = ( 0.4994180 0.4994180 0.0000000 ) 4 O tau( 4) = ( 0.4994180 -0.0000000 0.4994180 ) 5 O tau( 5) = ( 0.0000000 0.4994180 0.4994180 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 -0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1668609), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3337218), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5005827), wk = 0.0277778 k( 5) = ( 0.0000000 0.1668609 0.1668609), wk = 0.1111111 k( 6) = ( 0.0000000 0.1668609 0.3337218), wk = 0.2222222 k( 7) = ( 0.0000000 0.1668609 -0.5005827), wk = 0.1111111 k( 8) = ( 0.0000000 0.3337218 0.3337218), wk = 0.1111111 k( 9) = ( 0.0000000 0.3337218 -0.5005827), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5005827 -0.5005827), wk = 0.0277778 k( 11) = ( 0.1668609 0.1668609 0.1668609), wk = 0.0740741 k( 12) = ( 0.1668609 0.1668609 0.3337218), wk = 0.2222222 k( 13) = ( 0.1668609 0.1668609 -0.5005827), wk = 0.1111111 k( 14) = ( 0.1668609 0.3337218 0.3337218), wk = 0.2222222 k( 15) = ( 0.1668609 0.3337218 -0.5005827), wk = 0.2222222 k( 16) = ( 0.1668609 -0.5005827 -0.5005827), wk = 0.0555556 k( 17) = ( 0.3337218 0.3337218 0.3337218), wk = 0.0740741 k( 18) = ( 0.3337218 0.3337218 -0.5005827), wk = 0.1111111 k( 19) = ( 0.3337218 -0.5005827 -0.5005827), wk = 0.0555556 k( 20) = ( -0.5005827 -0.5005827 -0.5005827), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094664 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 461.4 secs per-process dynamical memory: 96.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.8 negative rho (up, down): 9.794E-02 0.000E+00 total cpu time spent up to now is 470.2 secs total energy = -301.28751733 Ry Harris-Foulkes estimate = -302.78650141 Ry estimated scf accuracy < 1.90984619 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.0 negative rho (up, down): 9.922E-02 0.000E+00 total cpu time spent up to now is 477.8 secs total energy = -300.52888301 Ry Harris-Foulkes estimate = -303.75385642 Ry estimated scf accuracy < 9.32175671 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 negative rho (up, down): 9.943E-02 0.000E+00 total cpu time spent up to now is 485.3 secs total energy = -302.30153274 Ry Harris-Foulkes estimate = -302.35028881 Ry estimated scf accuracy < 0.20797316 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 492.7 secs total energy = -302.26405859 Ry Harris-Foulkes estimate = -302.30972664 Ry estimated scf accuracy < 0.09637794 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 500.1 secs total energy = -302.28595893 Ry Harris-Foulkes estimate = -302.28600236 Ry estimated scf accuracy < 0.00235420 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 2.6 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 507.5 secs total energy = -302.28518326 Ry Harris-Foulkes estimate = -302.28618083 Ry estimated scf accuracy < 0.00207045 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 514.9 secs total energy = -302.28563970 Ry Harris-Foulkes estimate = -302.28564976 Ry estimated scf accuracy < 0.00003761 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 522.4 secs total energy = -302.28564260 Ry Harris-Foulkes estimate = -302.28564450 Ry estimated scf accuracy < 0.00000869 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 529.8 secs total energy = -302.28564241 Ry Harris-Foulkes estimate = -302.28564329 Ry estimated scf accuracy < 0.00000239 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 537.1 secs total energy = -302.28564271 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.6 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 544.8 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 5.4E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 552.2 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 7.9E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.8 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 559.8 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-13, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 567.3 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 574.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5006 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.1669 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.3337 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.5006 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5626 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3337 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.5006 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006-0.5006 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.1669 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.3337 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669-0.5006 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9607 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337 0.3337 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7008 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337-0.5006 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669-0.5006-0.5006 ( 3748 PWs) bands (ev): -58.5813 -24.9980 -24.9980 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337 0.3337 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337-0.5006 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337-0.5006-0.5006 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5006-0.5006-0.5006 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 2.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244416 Ry hartree contribution = 53.67785536 Ry xc contribution = -94.50811960 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000007 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000007 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000007 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 -0.00 -0.00 584.49 -0.00 -0.00 -0.00 584.49 nonloc. stress (kbar) 224.63 0.00 0.00 0.00 224.63 0.00 0.00 0.00 224.63 hartree stress (kbar) 5502.24 0.00 -0.00 0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 0.00 0.00 10930.14 -0.00 0.00 -0.00 10930.14 corecor stress (kbar) -16495.69 -0.00 -0.00 -0.00 -16495.69 -0.00 -0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 0.00 -0.00 0.00 -20483.85 -0.00 -0.00 -0.00 -20483.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 21.31s CPU 21.54s WALL ( 2 calls) electrons : 367.79s CPU 373.08s WALL ( 4 calls) update_pot : 23.63s CPU 23.88s WALL ( 2 calls) forces : 51.00s CPU 51.33s WALL ( 4 calls) stress : 124.56s CPU 125.82s WALL ( 4 calls) Called by init_run: wfcinit : 0.90s CPU 0.91s WALL ( 2 calls) potinit : 2.94s CPU 2.97s WALL ( 2 calls) Called by electrons: c_bands : 39.22s CPU 39.60s WALL ( 50 calls) sum_band : 147.43s CPU 149.62s WALL ( 50 calls) v_of_rho : 10.93s CPU 11.36s WALL ( 53 calls) v_h : 0.70s CPU 0.74s WALL ( 53 calls) v_xc : 11.64s CPU 12.10s WALL ( 61 calls) newd : 180.91s CPU 183.13s WALL ( 53 calls) mix_rho : 1.72s CPU 1.74s WALL ( 50 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.30s WALL ( 330 calls) cegterg : 34.33s CPU 34.62s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 150 calls) addusdens : 135.13s CPU 137.20s WALL ( 50 calls) Called by *egterg: h_psi : 28.47s CPU 28.56s WALL ( 546 calls) s_psi : 1.60s CPU 1.61s WALL ( 546 calls) g_psi : 0.19s CPU 0.23s WALL ( 390 calls) cdiaghg : 0.49s CPU 0.58s WALL ( 531 calls) cegterg:over : 1.34s CPU 1.32s WALL ( 390 calls) cegterg:upda : 1.08s CPU 1.03s WALL ( 390 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 153 calls) Called by h_psi: h_psi:vloc : 25.14s CPU 25.18s WALL ( 546 calls) h_psi:vnl : 3.18s CPU 3.21s WALL ( 546 calls) add_vuspsi : 1.70s CPU 1.68s WALL ( 546 calls) General routines calbec : 2.11s CPU 2.18s WALL ( 720 calls) fft : 7.02s CPU 7.21s WALL ( 938 calls) ffts : 0.16s CPU 0.15s WALL ( 103 calls) fftw : 24.85s CPU 24.92s WALL ( 22106 calls) interpolate : 1.14s CPU 1.15s WALL ( 103 calls) Parallel routines fft_scatter : 4.90s CPU 4.99s WALL ( 23147 calls) PWSCF : 9m55.70s CPU 10m 4.75s WALL This run was terminated on: 20: 2:28 28Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2921115 resources: utime ~4784s, stime ~42s, Rss ~274576, inblocks ~255948, outblocks ~189053 ; . 9 0/data-file.xml 7fea0d49f01f16b555ab78c0215eecae 92b53e85484f902697288fbc6684ce2417582e71 ? output ;
T T F F None free 7.829964221324364E+000 7.829964221324364E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279198095E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279198095E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279198095E+000 1.001165339036155E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.001165339036155E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.001165339036155E+000 5 3 Cs 1.329054519000000E+002 cs_pbe_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbe_v1.2.uspp.F.UPF Ta 1.809478800000000E+002 ta_pbe_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 3840 F 118721 30047 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PBE PBE T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 38 24 4.000000000000000E+001 3.842180662362597E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.668608898393591E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.337217796787182E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.005826695180773E-001 2.777777777777777E-002 0.000000000000000E+000 1.668608898393591E-001 1.668608898393591E-001 1.111111111111111E-001 0.000000000000000E+000 1.668608898393591E-001 3.337217796787182E-001 2.222222222222222E-001 0.000000000000000E+000 1.668608898393591E-001 -5.005826695180773E-001 1.111111111111111E-001 0.000000000000000E+000 3.337217796787182E-001 3.337217796787182E-001 1.111111111111111E-001 0.000000000000000E+000 3.337217796787182E-001 -5.005826695180773E-001 1.111111111111111E-001 0.000000000000000E+000 -5.005826695180773E-001 -5.005826695180773E-001 2.777777777777777E-002 1.668608898393591E-001 1.668608898393591E-001 1.668608898393591E-001 7.407407407407406E-002 1.668608898393591E-001 1.668608898393591E-001 3.337217796787182E-001 2.222222222222222E-001 1.668608898393591E-001 1.668608898393591E-001 -5.005826695180773E-001 1.111111111111111E-001 1.668608898393591E-001 3.337217796787182E-001 3.337217796787182E-001 2.222222222222222E-001 1.668608898393591E-001 3.337217796787182E-001 -5.005826695180773E-001 2.222222222222222E-001 1.668608898393591E-001 -5.005826695180773E-001 -5.005826695180773E-001 5.555555555555554E-002 3.337217796787182E-001 3.337217796787182E-001 3.337217796787182E-001 7.407407407407406E-002 3.337217796787182E-001 3.337217796787182E-001 -5.005826695180773E-001 1.111111111111111E-001 3.337217796787182E-001 -5.005826695180773E-001 -5.005826695180773E-001 5.555555555555554E-002 -5.005826695180773E-001 -5.005826695180773E-001 -5.005826695180773E-001 9.259259259259257E-003 3840 3743 3779 3755 3764 3757 3757 3760 3764 3742 3724 3761 3755 3746 3762 3750 3748 3734 3754 3760 3840 ; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json ae6117f87f96c4ae6a04cd12b8af2101 6e5aa968d9ee785fce207eaebd12ca62e5bfb1ff ? 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/08/a2/0a54-2194-4435-b934-29e61d74f229/path/cs_pbe_v1.uspp.F.UPF", "./pseudo/cs_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/46/39/9c9f-eca4-4beb-9d85-bbe7798e9efc/path/ta_pbe_v1.uspp.F.UPF", "./pseudo/ta_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/o_pbe_v1.2.uspp.F.UPF", "./pseudo/o_pbe_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "8de7e2f9-4837-4e4c-bf94-4df5630fdefd"}' . 13 1/.aiida/job_tmpl.json 30ded204f72d0cb93443303f3b2e8876 e7f8cab04eff55db5b82cbb0dd971c5c0f8f05fd ? 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": 7200, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-41003", "stdin_name": null}' . 14 1/_aiidasubmit.sh 62b3b6114d808d6167fa3d1b5824a83e a14656cfff46fa1a6081306c257bf6e6f06a8fe4 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-41003" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=02:00:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 15 1/aiida.in a50f7c3838a68b560e3234849f5b37b0 3f73e3aa8f029ee5f3aaa8957dca8354d3b227a7 ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 6840 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Cs 132.9054519 cs_pbe_v1.uspp.F.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF Ta 180.94788 ta_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Cs 0.0000000000 -0.0000000000 0.0000000000 Ta 2.0693078598 2.0693078598 2.0693078598 O 2.0693078598 2.0693078598 0.0000000000 O 2.0693078598 -0.0000000000 2.0693078598 O 0.0000000000 2.0693078598 2.0693078598 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out e01e97373b7dbec3ba279313f5f85aa8 4e47eeb064db9f71bfd5df0a704b7cad0fb26028 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 28Oct2014 at 20: 6:17 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 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.91 Mb ( 118721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094664 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 83.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 9.812E-02 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -301.23289094 Ry Harris-Foulkes estimate = -302.78046433 Ry estimated scf accuracy < 1.97128890 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 4.0 negative rho (up, down): 9.933E-02 0.000E+00 total cpu time spent up to now is 30.6 secs total energy = -300.46673603 Ry Harris-Foulkes estimate = -303.83510156 Ry estimated scf accuracy < 9.78633397 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.0 negative rho (up, down): 9.948E-02 0.000E+00 total cpu time spent up to now is 38.1 secs total energy = -302.30105775 Ry Harris-Foulkes estimate = -302.35023027 Ry estimated scf accuracy < 0.20505079 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 45.4 secs total energy = -302.26476620 Ry Harris-Foulkes estimate = -302.30952645 Ry estimated scf accuracy < 0.09496598 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 52.9 secs total energy = -302.28597423 Ry Harris-Foulkes estimate = -302.28588824 Ry estimated scf accuracy < 0.00186168 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 3.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 60.4 secs total energy = -302.28518115 Ry Harris-Foulkes estimate = -302.28621610 Ry estimated scf accuracy < 0.00214276 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 2.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 67.9 secs total energy = -302.28564003 Ry Harris-Foulkes estimate = -302.28564545 Ry estimated scf accuracy < 0.00002763 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 3.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 75.4 secs total energy = -302.28564297 Ry Harris-Foulkes estimate = -302.28564537 Ry estimated scf accuracy < 0.00001073 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 1.8 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 82.7 secs total energy = -302.28564218 Ry Harris-Foulkes estimate = -302.28564352 Ry estimated scf accuracy < 0.00000305 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-09, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 90.1 secs total energy = -302.28564274 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 6.3E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 4.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 97.9 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 9.8E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 105.3 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-13, avg # of iterations = 3.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 112.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0209 4.0209 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2619 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1538 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5813 -24.9992 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5814 -24.9625 -24.9622 -24.9622 -8.9492 -6.8407 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9607 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5813 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7008 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9980 -24.9980 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4858 -6.3305 2.9961 3.1212 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5812 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 8.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244222 Ry hartree contribution = 53.67785434 Ry xc contribution = -94.50812052 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000006 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000006 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000006 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 0.00 -0.00 584.49 -0.00 0.00 -0.00 584.49 nonloc. stress (kbar) 224.63 0.00 0.00 0.00 224.63 0.00 0.00 0.00 224.63 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 -0.00 0.00 10930.14 0.00 -0.00 0.00 10930.14 corecor stress (kbar) -16495.69 0.00 0.00 0.00 -16495.69 0.00 0.00 0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 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 = -302.2856427516 Ry Begin final coordinates new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 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 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094664 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 168.5 secs per-process dynamical memory: 96.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.3 negative rho (up, down): 9.794E-02 0.000E+00 total cpu time spent up to now is 177.3 secs total energy = -301.28755520 Ry Harris-Foulkes estimate = -302.78650222 Ry estimated scf accuracy < 1.90980034 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.0 negative rho (up, down): 9.922E-02 0.000E+00 total cpu time spent up to now is 184.9 secs total energy = -300.52893398 Ry Harris-Foulkes estimate = -303.75379363 Ry estimated scf accuracy < 9.32138870 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 192.4 secs total energy = -302.30153322 Ry Harris-Foulkes estimate = -302.35028945 Ry estimated scf accuracy < 0.20797682 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 199.7 secs total energy = -302.26405820 Ry Harris-Foulkes estimate = -302.30972724 Ry estimated scf accuracy < 0.09637950 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 207.2 secs total energy = -302.28595916 Ry Harris-Foulkes estimate = -302.28600256 Ry estimated scf accuracy < 0.00235441 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 2.6 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 214.6 secs total energy = -302.28518342 Ry Harris-Foulkes estimate = -302.28618109 Ry estimated scf accuracy < 0.00207082 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 222.0 secs total energy = -302.28563983 Ry Harris-Foulkes estimate = -302.28564985 Ry estimated scf accuracy < 0.00003755 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-08, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 229.4 secs total energy = -302.28564261 Ry Harris-Foulkes estimate = -302.28564453 Ry estimated scf accuracy < 0.00000875 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 236.7 secs total energy = -302.28564238 Ry Harris-Foulkes estimate = -302.28564326 Ry estimated scf accuracy < 0.00000239 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 2.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 244.1 secs total energy = -302.28564270 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 3.5 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 251.8 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564276 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 259.2 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-12, avg # of iterations = 2.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 266.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8861 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9630 -24.9627 -24.9497 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5626 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0664 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4997 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6062 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9602 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5872 13.6467 14.2153 17.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9857 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0005 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9840 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244960 Ry hartree contribution = 53.67785997 Ry xc contribution = -94.50811877 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 -0.00 -0.00 584.49 -0.00 -0.00 -0.00 584.49 nonloc. stress (kbar) 224.62 0.00 0.00 0.00 224.62 0.00 0.00 0.00 224.62 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 -0.00 0.00 -0.00 10930.14 -0.00 0.00 -0.00 10930.14 corecor stress (kbar) -16495.69 -0.00 0.00 -0.00 -16495.69 -0.00 0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 21.12s CPU 21.34s WALL ( 2 calls) electrons : 192.83s CPU 195.50s WALL ( 2 calls) forces : 21.33s CPU 21.49s WALL ( 2 calls) stress : 56.32s CPU 56.95s WALL ( 2 calls) Called by init_run: wfcinit : 0.87s CPU 0.89s WALL ( 2 calls) potinit : 2.79s CPU 2.82s WALL ( 2 calls) Called by electrons: c_bands : 21.13s CPU 21.33s WALL ( 26 calls) sum_band : 76.15s CPU 77.21s WALL ( 26 calls) v_of_rho : 5.88s CPU 6.02s WALL ( 28 calls) v_h : 0.40s CPU 0.39s WALL ( 28 calls) v_xc : 6.24s CPU 6.42s WALL ( 32 calls) newd : 95.15s CPU 96.35s WALL ( 28 calls) mix_rho : 0.91s CPU 0.93s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.67s WALL ( 174 calls) cegterg : 18.46s CPU 18.60s WALL ( 78 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 78 calls) addusdens : 69.75s CPU 70.77s WALL ( 26 calls) Called by *egterg: h_psi : 15.46s CPU 15.52s WALL ( 326 calls) s_psi : 0.89s CPU 0.88s WALL ( 326 calls) g_psi : 0.14s CPU 0.12s WALL ( 242 calls) cdiaghg : 0.33s CPU 0.37s WALL ( 320 calls) cegterg:over : 0.74s CPU 0.75s WALL ( 242 calls) cegterg:upda : 0.58s CPU 0.62s WALL ( 242 calls) cegterg:last : 0.27s CPU 0.26s WALL ( 81 calls) Called by h_psi: h_psi:vloc : 13.61s CPU 13.66s WALL ( 326 calls) h_psi:vnl : 1.75s CPU 1.78s WALL ( 326 calls) add_vuspsi : 0.94s CPU 0.94s WALL ( 326 calls) General routines calbec : 1.14s CPU 1.17s WALL ( 416 calls) fft : 3.79s CPU 3.83s WALL ( 490 calls) ffts : 0.08s CPU 0.08s WALL ( 54 calls) fftw : 13.30s CPU 13.40s WALL ( 11908 calls) interpolate : 0.60s CPU 0.59s WALL ( 54 calls) Parallel routines fft_scatter : 2.63s CPU 2.59s WALL ( 12452 calls) PWSCF : 4m52.09s CPU 4m57.45s WALL This run was terminated on: 20:11:14 28Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2921302 resources: utime ~2351s, stime ~21s, Rss ~274396, inblocks ~216414, outblocks ~156267 ; . 19 1/data-file.xml ebfed4f9c912e9c975b2d73ec70ab9d5 f186ff56518b41ccbd3f6892a9b1d24465395698 ? output ;
T T F F None free 7.820850279110468E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+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 Cs 1.329054519000000E+002 cs_pbe_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbe_v1.2.uspp.F.UPF Ta 1.809478800000000E+002 ta_pbe_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 3840 F 118721 30047 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PBE PBE T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 38 24 4.000000000000000E+001 3.842179255562723E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 2.777777777777777E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 7.407407407407406E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 2.222222222222222E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 7.407407407407406E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 9.259259259259257E-003 3840 3743 3779 3755 3764 3757 3757 3760 3764 3742 3724 3761 3755 3746 3762 3750 3748 3734 3754 3760 3840 ; . 20 2/ . . ? ? . . 21 2/.aiida/ . . ? input . . 22 2/.aiida/calcinfo.json 6dd6f48353f7d26724195acb4e1755e6 4a116cc7b3859589d1ebb424df3f1e7de20d66e5 ? 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/08/a2/0a54-2194-4435-b934-29e61d74f229/path/cs_pbe_v1.uspp.F.UPF", "./pseudo/cs_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/46/39/9c9f-eca4-4beb-9d85-bbe7798e9efc/path/ta_pbe_v1.uspp.F.UPF", "./pseudo/ta_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/o_pbe_v1.2.uspp.F.UPF", "./pseudo/o_pbe_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "fb54f171-e75b-4b1d-8d4f-8e909ea7f5bb"}' . 23 2/.aiida/job_tmpl.json 5f780d0a63a6ac5549299c20560cc33e 2c28c5a1b0e57cd0225786af4c007c140a332c2e ? 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": 7200, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-41535", "stdin_name": null}' . 24 2/_aiidasubmit.sh b770824667e721eca120112aabd8085c 29f0e456f25182b5382fc61ff648c794b1f7eabf ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-41535" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=02:00:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 25 2/aiida.in ee99c0118e2d68e21a763478c4fcd3f3 8aa58eb7b8df5259b05d2ef048178ddc056994a3 ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 6840 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 Cs 132.9054519 cs_pbe_v1.uspp.F.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF Ta 180.94788 ta_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Cs 0.0000000000 0.0000000000 0.0000000000 Ta 2.0693078598 2.0693078598 2.0693078598 O 2.0693078598 2.0693078598 0.0000000000 O 2.0693078598 0.0000000000 2.0693078598 O 0.0000000000 2.0693078598 2.0693078598 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out 4ccae301df386ad449bc680f8c840887 f7ffdfbd481150841749f4d2408ba41f99538fa9 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 28Oct2014 at 20:18:11 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 2933 1177 349 118721 30047 4945 Generating pointlists ... new r_m : 0.2917 (alat units) 2.2812 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.6131 (a.u.) for type 2 new r_m : 0.2062 (alat units) 1.6131 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Cs 0.500 O 0.500 Ta 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 40 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.91 Mb ( 118721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.051843 Check: negative starting charge=(component2): -0.042821 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 5.190E-02 4.286E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 17.0 secs per-process dynamical memory: 109.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 5.067E-02 4.742E-02 Magnetic moment per site: atom: 1 charge: 6.3834 magn: 0.9743 constr: 0.0000 atom: 2 charge: 7.8636 magn: 0.1638 constr: 0.0000 atom: 3 charge: 5.9308 magn: 0.9499 constr: 0.0000 atom: 4 charge: 5.9308 magn: 0.9499 constr: 0.0000 atom: 5 charge: 5.9308 magn: 0.9499 constr: 0.0000 total cpu time spent up to now is 27.1 secs total energy = -301.30927477 Ry Harris-Foulkes estimate = -301.71505979 Ry estimated scf accuracy < 2.18479211 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 3.6 negative rho (up, down): 5.092E-02 4.842E-02 Magnetic moment per site: atom: 1 charge: 6.4154 magn: 0.7617 constr: 0.0000 atom: 2 charge: 8.4088 magn: 0.1022 constr: 0.0000 atom: 3 charge: 5.5600 magn: 0.8432 constr: 0.0000 atom: 4 charge: 5.5600 magn: 0.8432 constr: 0.0000 atom: 5 charge: 5.5600 magn: 0.8432 constr: 0.0000 total cpu time spent up to now is 37.6 secs total energy = -300.57649418 Ry Harris-Foulkes estimate = -303.43587131 Ry estimated scf accuracy < 7.83488495 Ry total magnetization = 1.53 Bohr mag/cell absolute magnetization = 1.94 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 3.0 negative rho (up, down): 5.029E-02 4.947E-02 Magnetic moment per site: atom: 1 charge: 6.4875 magn: 0.1971 constr: 0.0000 atom: 2 charge: 8.2124 magn: -0.0371 constr: 0.0000 atom: 3 charge: 5.6118 magn: 0.3563 constr: 0.0000 atom: 4 charge: 5.6118 magn: 0.3563 constr: 0.0000 atom: 5 charge: 5.6118 magn: 0.3563 constr: 0.0000 total cpu time spent up to now is 47.9 secs total energy = -302.25081084 Ry Harris-Foulkes estimate = -302.29616481 Ry estimated scf accuracy < 0.35908181 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 = 8.98E-04, avg # of iterations = 2.1 negative rho (up, down): 5.039E-02 5.045E-02 Magnetic moment per site: atom: 1 charge: 6.4683 magn: -0.0638 constr: 0.0000 atom: 2 charge: 8.1449 magn: -0.0763 constr: 0.0000 atom: 3 charge: 5.6614 magn: 0.0617 constr: 0.0000 atom: 4 charge: 5.6614 magn: 0.0617 constr: 0.0000 atom: 5 charge: 5.6614 magn: 0.0617 constr: 0.0000 total cpu time spent up to now is 58.0 secs total energy = -302.27053834 Ry Harris-Foulkes estimate = -302.28226974 Ry estimated scf accuracy < 0.06270170 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.1 negative rho (up, down): 5.054E-02 5.058E-02 Magnetic moment per site: atom: 1 charge: 6.4667 magn: -0.0231 constr: 0.0000 atom: 2 charge: 8.1436 magn: -0.0266 constr: 0.0000 atom: 3 charge: 5.6599 magn: 0.0077 constr: 0.0000 atom: 4 charge: 5.6599 magn: 0.0077 constr: 0.0000 atom: 5 charge: 5.6599 magn: 0.0077 constr: 0.0000 total cpu time spent up to now is 68.3 secs total energy = -302.28495805 Ry Harris-Foulkes estimate = -302.28459147 Ry estimated scf accuracy < 0.00137664 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-06, avg # of iterations = 3.2 negative rho (up, down): 5.053E-02 5.053E-02 Magnetic moment per site: atom: 1 charge: 6.4685 magn: -0.0050 constr: 0.0000 atom: 2 charge: 8.1488 magn: -0.0104 constr: 0.0000 atom: 3 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 4 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 5 charge: 5.6589 magn: 0.0072 constr: 0.0000 total cpu time spent up to now is 78.9 secs total energy = -302.28558717 Ry Harris-Foulkes estimate = -302.28555154 Ry estimated scf accuracy < 0.00010183 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.2 negative rho (up, down): 5.053E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4677 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1478 magn: -0.0017 constr: 0.0000 atom: 3 charge: 5.6587 magn: 0.0002 constr: 0.0000 atom: 4 charge: 5.6587 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.6587 magn: 0.0002 constr: 0.0000 total cpu time spent up to now is 89.4 secs total energy = -302.28563242 Ry Harris-Foulkes estimate = -302.28562246 Ry estimated scf accuracy < 0.00000857 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.2 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0001 constr: 0.0000 atom: 2 charge: 8.1481 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 100.0 secs total energy = -302.28564250 Ry Harris-Foulkes estimate = -302.28564227 Ry estimated scf accuracy < 0.00000095 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 = 2.37E-09, avg # of iterations = 2.5 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.1484 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 110.4 secs total energy = -302.28564268 Ry Harris-Foulkes estimate = -302.28564279 Ry estimated scf accuracy < 0.00000020 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 = 5.05E-10, avg # of iterations = 2.8 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 120.7 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564276 Ry estimated scf accuracy < 0.00000002 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 = 4.32E-11, avg # of iterations = 2.8 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 131.0 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 4.5E-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 = 1.13E-12, avg # of iterations = 3.4 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 141.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1538 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6336 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9607 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9980 -24.9980 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3066 7.3066 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8338 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0664 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6336 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5872 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 2.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244188 Ry hartree contribution = 53.67785193 Ry xc contribution = -94.50811844 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 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): 5.052E-02 5.052E-02 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 5.052E-02 5.052E-02 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 0.00 -0.00 584.49 -0.00 0.00 -0.00 584.49 nonloc. stress (kbar) 224.62 0.00 0.00 0.00 224.62 0.00 0.00 0.00 224.62 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 -0.00 0.00 10930.14 0.00 -0.00 0.00 10930.14 corecor stress (kbar) -16495.69 -0.00 -0.00 -0.00 -16495.69 -0.00 -0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 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 = -302.2856427516 Ry Begin final coordinates new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 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 2933 1177 349 118721 30047 4945 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Cs 0.500 O 0.500 Ta 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 40 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.051843 Check: negative starting charge=(component2): -0.042821 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 5.190E-02 4.286E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 217.7 secs per-process dynamical memory: 101.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.6 negative rho (up, down): 5.061E-02 4.730E-02 Magnetic moment per site: atom: 1 charge: 6.3828 magn: 0.9706 constr: 0.0000 atom: 2 charge: 7.8690 magn: 0.1668 constr: 0.0000 atom: 3 charge: 5.9211 magn: 0.9519 constr: 0.0000 atom: 4 charge: 5.9211 magn: 0.9519 constr: 0.0000 atom: 5 charge: 5.9211 magn: 0.9519 constr: 0.0000 total cpu time spent up to now is 230.3 secs total energy = -301.35258924 Ry Harris-Foulkes estimate = -301.72080159 Ry estimated scf accuracy < 2.13425107 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.77 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 3.6 negative rho (up, down): 5.089E-02 4.834E-02 Magnetic moment per site: atom: 1 charge: 6.4151 magn: 0.7573 constr: 0.0000 atom: 2 charge: 8.4060 magn: 0.1042 constr: 0.0000 atom: 3 charge: 5.5569 magn: 0.8437 constr: 0.0000 atom: 4 charge: 5.5569 magn: 0.8437 constr: 0.0000 atom: 5 charge: 5.5569 magn: 0.8437 constr: 0.0000 total cpu time spent up to now is 240.8 secs total energy = -300.62591762 Ry Harris-Foulkes estimate = -303.37217743 Ry estimated scf accuracy < 7.48078047 Ry total magnetization = 1.52 Bohr mag/cell absolute magnetization = 1.93 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 3.0 negative rho (up, down): 5.029E-02 4.950E-02 Magnetic moment per site: atom: 1 charge: 6.4880 magn: 0.1809 constr: 0.0000 atom: 2 charge: 8.2105 magn: -0.0403 constr: 0.0000 atom: 3 charge: 5.6136 magn: 0.3448 constr: 0.0000 atom: 4 charge: 5.6136 magn: 0.3448 constr: 0.0000 atom: 5 charge: 5.6136 magn: 0.3448 constr: 0.0000 total cpu time spent up to now is 251.1 secs total energy = -302.25015616 Ry Harris-Foulkes estimate = -302.29731297 Ry estimated scf accuracy < 0.36662666 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 = 9.17E-04, avg # of iterations = 2.0 negative rho (up, down): 5.040E-02 5.047E-02 Magnetic moment per site: atom: 1 charge: 6.4691 magn: -0.0639 constr: 0.0000 atom: 2 charge: 8.1452 magn: -0.0761 constr: 0.0000 atom: 3 charge: 5.6615 magn: 0.0626 constr: 0.0000 atom: 4 charge: 5.6615 magn: 0.0626 constr: 0.0000 atom: 5 charge: 5.6615 magn: 0.0626 constr: 0.0000 total cpu time spent up to now is 261.2 secs total energy = -302.27117793 Ry Harris-Foulkes estimate = -302.28239514 Ry estimated scf accuracy < 0.05870901 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.0 negative rho (up, down): 5.054E-02 5.058E-02 Magnetic moment per site: atom: 1 charge: 6.4670 magn: -0.0220 constr: 0.0000 atom: 2 charge: 8.1431 magn: -0.0246 constr: 0.0000 atom: 3 charge: 5.6598 magn: 0.0055 constr: 0.0000 atom: 4 charge: 5.6598 magn: 0.0055 constr: 0.0000 atom: 5 charge: 5.6598 magn: 0.0055 constr: 0.0000 total cpu time spent up to now is 271.5 secs total energy = -302.28490919 Ry Harris-Foulkes estimate = -302.28455672 Ry estimated scf accuracy < 0.00136905 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.19 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 3.4 negative rho (up, down): 5.053E-02 5.053E-02 Magnetic moment per site: atom: 1 charge: 6.4685 magn: -0.0052 constr: 0.0000 atom: 2 charge: 8.1488 magn: -0.0104 constr: 0.0000 atom: 3 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 4 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 5 charge: 5.6589 magn: 0.0072 constr: 0.0000 total cpu time spent up to now is 282.2 secs total energy = -302.28559324 Ry Harris-Foulkes estimate = -302.28557532 Ry estimated scf accuracy < 0.00010869 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 2.4 negative rho (up, down): 5.053E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4677 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1477 magn: -0.0016 constr: 0.0000 atom: 3 charge: 5.6587 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6587 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6587 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 292.5 secs total energy = -302.28563231 Ry Harris-Foulkes estimate = -302.28562249 Ry estimated scf accuracy < 0.00000891 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.0 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0001 constr: 0.0000 atom: 2 charge: 8.1480 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 303.0 secs total energy = -302.28564254 Ry Harris-Foulkes estimate = -302.28564236 Ry estimated scf accuracy < 0.00000119 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 = 2.98E-09, avg # of iterations = 2.2 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 313.4 secs total energy = -302.28564269 Ry Harris-Foulkes estimate = -302.28564279 Ry estimated scf accuracy < 0.00000022 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 = 5.52E-10, avg # of iterations = 2.5 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 323.6 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 4.4E-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 = 1.10E-11, avg # of iterations = 3.5 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 334.2 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 6.3E-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 = 1.58E-12, avg # of iterations = 2.8 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 344.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1538 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5626 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7008 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3066 7.3066 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9497 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8338 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0664 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6062 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6336 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9602 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5872 13.6467 14.2153 17.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9857 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0005 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9840 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 4.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244288 Ry hartree contribution = 53.67785328 Ry xc contribution = -94.50811880 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 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): 5.052E-02 5.052E-02 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 5.052E-02 5.052E-02 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 0.00 -0.00 584.49 -0.00 0.00 -0.00 584.49 nonloc. stress (kbar) 224.62 0.00 0.00 0.00 224.62 0.00 0.00 0.00 224.62 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 -0.00 0.00 10930.14 -0.00 -0.00 -0.00 10930.14 corecor stress (kbar) -16495.69 0.00 0.00 0.00 -16495.69 -0.00 0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 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 : 24.17s CPU 24.42s WALL ( 2 calls) electrons : 248.89s CPU 251.43s WALL ( 2 calls) forces : 31.85s CPU 32.09s WALL ( 2 calls) stress : 81.95s CPU 82.80s WALL ( 2 calls) Called by init_run: wfcinit : 1.42s CPU 1.43s WALL ( 2 calls) potinit : 3.50s CPU 3.56s WALL ( 2 calls) Called by electrons: c_bands : 36.97s CPU 37.21s WALL ( 24 calls) sum_band : 101.95s CPU 103.01s WALL ( 24 calls) v_of_rho : 12.84s CPU 12.94s WALL ( 26 calls) v_h : 0.44s CPU 0.44s WALL ( 26 calls) v_xc : 14.08s CPU 14.25s WALL ( 30 calls) newd : 102.89s CPU 103.92s WALL ( 26 calls) mix_rho : 1.77s CPU 1.79s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.10s WALL ( 270 calls) cegterg : 31.71s CPU 31.89s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.01s WALL ( 120 calls) addusdens : 91.98s CPU 92.99s WALL ( 24 calls) Called by *egterg: h_psi : 26.34s CPU 26.50s WALL ( 529 calls) s_psi : 1.46s CPU 1.46s WALL ( 529 calls) g_psi : 0.18s CPU 0.21s WALL ( 399 calls) cdiaghg : 0.63s CPU 0.65s WALL ( 519 calls) cegterg:over : 1.29s CPU 1.29s WALL ( 399 calls) cegterg:upda : 1.10s CPU 1.09s WALL ( 399 calls) cegterg:last : 0.41s CPU 0.44s WALL ( 125 calls) Called by h_psi: h_psi:vloc : 23.21s CPU 23.39s WALL ( 529 calls) h_psi:vnl : 2.96s CPU 2.95s WALL ( 529 calls) add_vuspsi : 1.59s CPU 1.56s WALL ( 529 calls) General routines calbec : 1.87s CPU 1.91s WALL ( 669 calls) fft : 6.98s CPU 7.01s WALL ( 874 calls) ffts : 0.14s CPU 0.15s WALL ( 100 calls) fftw : 21.92s CPU 21.96s WALL ( 19380 calls) interpolate : 1.21s CPU 1.24s WALL ( 100 calls) Parallel routines fft_scatter : 4.50s CPU 4.54s WALL ( 20354 calls) PWSCF : 6m27.43s CPU 6m33.98s WALL This run was terminated on: 20:24:45 28Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2921476 resources: utime ~3123s, stime ~20s, Rss ~289984, inblocks ~247634, outblocks ~231175 ; . 29 2/data-file.xml 25066d4eff0ba4fae1898d2050e5ad55 e1e1108f9aa0839644e6bac9b3c2dd1bc3a58988 ? output ;
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'{"export_version": "0.2", "aiida_version": "0.6.0", "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": {}}, 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aiida/nodes/00/05/a0e3-78c3-4613-9772-90317ff8db3a/ . . ? ? . . 36 aiida/nodes/00/05/a0e3-78c3-4613-9772-90317ff8db3a/path/ . . ? ? . . 37 aiida/nodes/02/ . . ? ? . . 38 aiida/nodes/02/4b/ . . ? ? . . 39 aiida/nodes/02/4b/9e85-8227-4090-a7b1-3432b4c30dc3/ . . ? ? . . 40 aiida/nodes/02/4b/9e85-8227-4090-a7b1-3432b4c30dc3/path/ . . ? ? . . 41 aiida/nodes/08/ . . ? ? . . 42 aiida/nodes/08/a2/ . . ? ? . . 43 aiida/nodes/08/a2/0a54-2194-4435-b934-29e61d74f229/ . . ? ? . . 44 aiida/nodes/08/a2/0a54-2194-4435-b934-29e61d74f229/path/ . . ? ? . . 45 aiida/nodes/08/a2/0a54-2194-4435-b934-29e61d74f229/path/cs_pbe_v1.uspp.F.UPF 3476d69cb178dfad3ffaa59df4e07ca4 e7b1f4d4c0b3ecb69caa6b81ae2475d636e0df1b ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 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 5S 5 0 2.00 0.00000000000 2.00000000000 -1.96466343500 5P 5 1 6.00 0.00000000000 2.00000000000 -0.99359768300 5D 5 2 0.00 0.00000000000 2.20000000000 -0.02821609200 6S 6 0 1.00 0.00000000000 2.00000000000 -0.15333497100 6P 6 1 0.00 0.00000000000 2.00000000000 -0.05427914400 0 Version Number Cs Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 9.00000000000 Z valence -63.00384417630 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 905 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 0.00 6S 0 1.00 6P 1 0.00 0.00000000000E+00 7.70378346908E-07 1.55392523651E-06 2.35086576665E-06 3.16142888294E-06 3.98584744447E-06 4.82435829074E-06 5.67720230969E-06 6.54462450690E-06 7.42687407599E-06 8.32420447018E-06 9.23687347513E-06 1.01651432830E-05 1.11092805677E-05 1.20695565617E-05 1.30462471336E-05 1.40396328677E-05 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9.01690319007E-01 9.16329539661E-01 9.29737779320E-01 9.41764310295E-01 9.52251354711E-01 9.61034457603E-01 9.67942979353E-01 9.72800717186E-01 9.75426671951E-01 9.75635971214E-01 9.73240964712E-01 9.68052503341E-01 9.59881416899E-01 9.48540201513E-01 9.33844929344E-01 9.15617389688E-01 8.93687469770E-01 8.67895781306E-01 8.38096533615E-01 8.04160654192E-01 7.65979148657E-01 7.23466689713E-01 6.76565418226E-01 6.25248930065E-01 5.69526417560E-01 5.09446923131E-01 4.45103652466E-01 3.76638285739E-01 3.04245210306E-01 2.28175589086E-01 1.48741160928E-01 6.63176607112E-02 -1.86522726252E-02 -1.05656843063E-01 -1.94113656453E-01 -2.83369263884E-01 -3.72699871011E-01 -4.61313406733E-01 -5.48353151664E-01 -6.32903131309E-01 -7.13995479257E-01 -7.90619970996E-01 -8.61735920233E-01 -9.26286609626E-01 -9.83216408167E-01 -1.03149068842E+00 -1.07011861897E+00 -1.09817884802E+00 -1.11484803141E+00 -1.11943207236E+00 -1.11139984735E+00 -1.09041906952E+00 -1.05639380912E+00 -1.00950301734E+00 -9.50239206127E-01 -8.79446191217E-01 -7.98354515768E-01 -7.08612802147E-01 -6.12312828383E-01 -5.12005545864E-01 -4.10704480653E-01 -3.11872286994E-01 -2.19382085579E-01 -1.37471079931E-01 -7.04901858572E-02 -1.96900941386E-02 1.07539996552E-02 -1.06350684449E-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 9 Number of nonzero Dij 1 1 1.29207215929E+00 1 2 -1.76637262031E+00 2 2 -9.18015893807E-01 3 3 1.39232024315E+00 3 4 -1.52488196705E+00 4 4 -3.70669135082E-01 5 5 9.52469151581E-01 5 6 1.69743470402E+00 6 6 3.89502739187E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -5.28005551694E-01 Q_int 0.00000000000E+00 -1.49907278428E-12 -6.09922738165E-12 -1.39595123789E-11 -2.52453512693E-11 -4.01287774860E-11 -5.87886777997E-11 -8.14110443733E-11 -1.08189235776E-10 -1.39324247273E-10 -1.75024990710E-10 -2.15508584333E-10 -2.61000652891E-10 -3.11735638375E-10 -3.67957121774E-10 -4.29918156223E-10 -4.97881611951E-10 -5.72120533435E-10 -6.52918509183E-10 -7.40570054600E-10 -8.35381008377E-10 -9.37668942886E-10 -1.04776358907E-09 -1.16600727632E-09 -1.29275538790E-09 -1.42837683237E-09 -1.57325453173E-09 -1.72778592664E-09 -1.89238349958E-09 -2.06747531630E-09 -2.25350558642E-09 -2.45093524371E-09 -2.66024254681E-09 -2.88192370105E-09 -3.11649350214E-09 -3.36448600249E-09 -3.62645520094E-09 -3.90297575664E-09 -4.19464372814E-09 -4.50207733823E-09 -4.82591776581E-09 -5.16682996537E-09 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5.87260082755E-02 5.41827660236E-02 4.98658222657E-02 4.57762237578E-02 4.19135750819E-02 3.82761650501E-02 3.48610928854E-02 3.16643916394E-02 2.86811474923E-02 2.59056136946E-02 2.33313188738E-02 2.09511694195E-02 1.87575463555E-02 1.67423969432E-02 1.48973216756E-02 1.32136570176E-02 1.16825544208E-02 1.02950557593E-02 9.04216535834E-03 7.91491841905E-03 6.90444562836E-03 6.00203347482E-03 5.19917982091E-03 4.48764415522E-03 3.85949205631E-03 3.30713340606E-03 2.82335406215E-03 2.40134079419E-03 2.03469948295E-03 1.71746671005E-03 1.44411504032E-03 1.20955241309E-03 1.00911618395E-03 8.38562430508E-04 6.94051200003E-04 5.72128397956E-04 4.69705024520E-04 3.84034441463E-04 3.12688317178E-04 2.53531841904E-04 2.04698743615E-04 1.64566564052E-04 1.31732582448E-04 1.04990701253E-04 8.33095385479E-05 6.58119060366E-05 5.17557921752E-05 4.05169171920E-05 3.15728815266E-05 2.44888912965E-05 1.89050138668E-05 1.45248928408E-05 1.11058343697E-05 8.45016480797E-06 6.39775274434E-06 4.81958550524E-06 3.61229065289E-06 2.69349605618E-06 1.99792717441E-06 1.47414668297E-06 1.08184899460E-06 7.89630128880E-07 5.73161365207E-07 4.13704745979E-07 2.96912068132E-07 2.11861168770E-07 1.50287379477E-07 1.05974605535E-07 7.42760518234E-08 5.17394860120E-08 3.58161855352E-08 2.46363930487E-08 1.68372500414E-08 1.14318398504E-08 7.71020164116E-09 5.16502802442E-09 3.43628107091E-09 2.27020164663E-09 1.48918839139E-09 9.69824125533E-10 6.26963295567E-10 4.02294106321E-10 2.56178828926E-10 1.61877079793E-10 1.01487730155E-10 6.31204666362E-11 3.89400678604E-11 2.38250227419E-11 1.44550381178E-11 8.69545938782E-12 5.18549416335E-12 3.06512310783E-12 1.79556250517E-12 1.04227299693E-12 5.99408837285E-13 3.41473217812E-13 1.92669046434E-13 1.07650924563E-13 5.95527157902E-14 3.26129122528E-14 1.76769251059E-14 9.48149033073E-15 5.03177842504E-15 2.64157116822E-15 1.37157153368E-15 7.04219128435E-16 3.57475641798E-16 1.79369304398E-16 8.89453686453E-17 4.35790328385E-17 2.10914725397E-17 1.00806455855E-17 4.75618601694E-18 2.21394635305E-18 1.01569455666E-18 4.58288595535E-19 2.02444960741E-19 8.66258419921E-20 3.49753400203E-20 1.24076397782E-20 3.03785573977E-21 7.11636752007E-23 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 46 aiida/nodes/09/ . . ? ? . . 47 aiida/nodes/09/e0/ . . ? ? . . 48 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/ . . ? ? . . 49 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/path/ . . ? ? . . 50 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/ . . ? ? . . 51 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/.aiida/ . . ? ? . . 52 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/.aiida/calcinfo.json 636decc3c4878c68a2d66cd24c1fcc00 f2839c7b0c7460573b2f1117daba8ed2cfb5223d ? ? '{"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/08/a2/0a54-2194-4435-b934-29e61d74f229/path/cs_pbe_v1.uspp.F.UPF", "./pseudo/cs_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/46/39/9c9f-eca4-4beb-9d85-bbe7798e9efc/path/ta_pbe_v1.uspp.F.UPF", "./pseudo/ta_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/o_pbe_v1.2.uspp.F.UPF", "./pseudo/o_pbe_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "09e00761-3128-414c-90e8-266490ba6e71"}' . 53 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/.aiida/job_tmpl.json bbe2d6843c873f0fd95ba7a14662e355 25adef63f788861ffc74f1afec6a890bba085077 ? ? '{"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": 7200, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-39987", "stdin_name": null}' . 54 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/_aiidasubmit.sh b9d4e0f468f977e555df866dcc7c22cd a96c69a5445a2767e889803a64a152b8b020ba5a ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-39987" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=02:00:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 55 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/aiida.in c1c37e954b8eca8456094a69febc107f bf5669ba31cb1bfb9eb5fd441d11bb57facb9eef ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 6840 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 1 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization = 0.0000000000d+00 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Cs 132.9054519 cs_pbe_v1.uspp.F.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF Ta 180.94788 ta_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Cs 0.0000000000 0.0000000000 0.0000000000 Ta 2.0717193050 2.0717193050 2.0717193050 O 2.0717193050 2.0717193050 0.0000000000 O 2.0717193050 0.0000000000 2.0717193050 O 0.0000000000 2.0717193050 2.0717193050 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1434386100 0.0000000000 0.0000000000 0.0000000000 4.1434386100 0.0000000000 0.0000000000 0.0000000000 4.1434386100 ; . 56 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/out/ . . ? ? . . 57 aiida/nodes/09/e0/0761-3128-414c-90e8-266490ba6e71/raw_input/pseudo/ . . ? ? . . 58 aiida/nodes/13/ . . ? ? . . 59 aiida/nodes/13/d4/ . . ? ? . . 60 aiida/nodes/13/d4/5838-ccab-492a-891f-a516da17427f/ . . ? ? . . 61 aiida/nodes/13/d4/5838-ccab-492a-891f-a516da17427f/path/ . . ? ? . . 62 aiida/nodes/24/ . . ? ? . . 63 aiida/nodes/24/01/ . . ? ? . . 64 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 65 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 66 aiida/nodes/28/ . . ? ? . . 67 aiida/nodes/28/e8/ . . ? ? . . 68 aiida/nodes/28/e8/fb4d-eb80-48e3-9e0f-78b7617484dc/ . . ? ? . . 69 aiida/nodes/28/e8/fb4d-eb80-48e3-9e0f-78b7617484dc/path/ . . ? ? . . 70 aiida/nodes/28/e8/fb4d-eb80-48e3-9e0f-78b7617484dc/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 71 aiida/nodes/28/e8/fb4d-eb80-48e3-9e0f-78b7617484dc/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 72 aiida/nodes/28/e8/fb4d-eb80-48e3-9e0f-78b7617484dc/path/aiida.out 2a592952307a596389bae0c44dd6ca0e b4acd9ec5f5ab1b49316b65249725392ac388ce9 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 28Oct2014 at 19:52:23 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 2933 1177 349 119177 30095 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8300 a.u. unit-cell volume = 480.0421 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.829964 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 119177 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30095 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 119177) G-vector shells 0.91 Mb ( 119177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094669 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 84.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 9.811E-02 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -301.23015232 Ry Harris-Foulkes estimate = -302.78146940 Ry estimated scf accuracy < 1.97560153 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 4.0 negative rho (up, down): 9.934E-02 0.000E+00 total cpu time spent up to now is 30.6 secs total energy = -300.44927937 Ry Harris-Foulkes estimate = -303.84855127 Ry estimated scf accuracy < 9.90296965 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 3.0 negative rho (up, down): 9.949E-02 0.000E+00 total cpu time spent up to now is 38.2 secs total energy = -302.30143485 Ry Harris-Foulkes estimate = -302.35102869 Ry estimated scf accuracy < 0.20770908 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 45.6 secs total energy = -302.26444820 Ry Harris-Foulkes estimate = -302.30994045 Ry estimated scf accuracy < 0.09674491 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 53.1 secs total energy = -302.28594423 Ry Harris-Foulkes estimate = -302.28584814 Ry estimated scf accuracy < 0.00185518 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 3.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 60.7 secs total energy = -302.28514457 Ry Harris-Foulkes estimate = -302.28620032 Ry estimated scf accuracy < 0.00218861 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 2.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 68.2 secs total energy = -302.28561294 Ry Harris-Foulkes estimate = -302.28561826 Ry estimated scf accuracy < 0.00002834 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 3.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 75.8 secs total energy = -302.28561483 Ry Harris-Foulkes estimate = -302.28561774 Ry estimated scf accuracy < 0.00001161 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 1.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 83.2 secs total energy = -302.28561441 Ry Harris-Foulkes estimate = -302.28561555 Ry estimated scf accuracy < 0.00000258 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 90.7 secs total energy = -302.28561489 Ry Harris-Foulkes estimate = -302.28561489 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-12, avg # of iterations = 4.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 98.6 secs total energy = -302.28561489 Ry Harris-Foulkes estimate = -302.28561490 Ry estimated scf accuracy < 6.6E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-12, avg # of iterations = 1.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 106.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -58.6514 -25.0165 -25.0165 -25.0165 -9.3125 -6.9790 -6.9790 -6.7811 3.9130 3.9130 3.9130 7.6959 7.6959 7.6959 8.4447 8.4447 8.4447 9.4240 9.4240 9.4240 11.3299 11.3299 11.3299 15.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3799 PWs) bands (ev): -58.6514 -25.0289 -25.0160 -25.0160 -9.1975 -7.0085 -6.9746 -6.7222 3.9741 3.9741 3.9891 6.8337 7.6003 7.6003 8.1799 8.1799 8.3250 8.9552 9.1970 9.1970 11.3616 12.0231 12.0231 15.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3783 PWs) bands (ev): -58.6513 -25.0537 -25.0149 -25.0149 -8.9182 -7.3187 -6.9657 -6.3684 4.0837 4.1050 4.1050 5.4559 7.2576 7.2576 8.0262 8.0262 8.1028 8.2438 8.7957 8.7957 11.4269 13.2121 13.2121 15.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.6513 -25.0660 -25.0144 -25.0144 -8.7288 -7.5326 -6.9612 -6.1615 3.9822 4.1755 4.1755 5.0151 7.0734 7.0734 7.9184 7.9990 8.0392 8.0392 8.5818 8.5818 11.4605 13.7970 13.7970 15.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3783 PWs) bands (ev): -58.6513 -25.0285 -25.0283 -25.0155 -9.0916 -7.0332 -6.8516 -6.7677 3.8646 4.0490 4.1482 6.6802 6.8093 7.5750 7.8197 7.8769 8.3616 8.5232 8.9265 9.3486 11.9806 12.1111 12.4711 15.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3769 PWs) bands (ev): -58.6513 -25.0531 -25.0273 -25.0144 -8.8404 -7.2461 -6.8749 -6.4323 3.8899 4.1733 4.2136 5.3158 6.5756 7.2251 7.2442 7.7294 8.1764 8.4669 8.5161 9.1585 12.0923 13.2278 13.4505 15.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.6513 -25.0654 -25.0268 -25.0139 -8.6779 -7.4162 -6.8804 -6.2237 3.9523 4.0375 4.3053 4.7799 6.5137 6.8979 7.0396 7.7706 8.2197 8.3035 8.5152 8.8985 12.1210 13.8033 13.9943 15.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.6513 -25.0520 -25.0518 -25.0134 -8.6673 -7.2237 -6.5784 -6.5384 3.7692 4.0466 4.4701 4.9957 5.2963 6.3809 7.1327 7.2767 7.9779 8.5232 8.8719 9.4060 13.2020 13.3028 14.1034 15.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.6512 -25.0642 -25.0514 -25.0129 -8.5672 -7.2550 -6.6149 -6.3579 3.8385 3.8453 4.4595 4.6285 5.1382 6.0353 6.9292 7.1888 7.7805 8.8805 8.9535 9.3414 13.2667 13.8167 14.5316 15.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.6512 -25.0636 -25.0636 -25.0124 -8.5062 -7.2058 -6.4310 -6.4310 3.7713 3.7713 4.2637 4.5785 4.8485 5.6986 6.8475 6.8475 7.6476 9.2076 9.2076 9.3756 13.8237 13.8237 14.8841 15.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.6513 -25.0281 -25.0278 -25.0278 -8.9949 -6.8899 -6.8449 -6.8449 3.8257 3.8257 4.4475 6.5815 6.7249 6.7249 7.6804 7.7560 7.7560 8.6656 9.1449 9.1449 12.4553 12.5376 12.5376 16.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.6513 -25.0525 -25.0269 -25.0267 -8.7708 -7.1224 -6.8315 -6.4787 3.7362 3.7907 4.5646 5.2215 6.4456 6.5821 6.9513 7.7685 7.7890 8.6791 8.7444 9.0943 12.5823 13.4712 13.4975 16.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3768 PWs) bands (ev): -58.6513 -25.0648 -25.0264 -25.0262 -8.6321 -7.2731 -6.8248 -6.2677 3.6863 3.8431 4.4760 4.5965 6.4833 6.5301 6.5488 7.9269 7.9302 8.4422 8.6636 8.9230 12.6187 14.0068 14.0231 16.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.6512 -25.0515 -25.0513 -25.0258 -8.6189 -7.0455 -6.5667 -6.5598 3.5344 3.5480 4.4590 4.9819 5.2504 6.3316 6.7952 7.4417 7.9227 8.6536 8.9532 9.2884 13.5179 13.5771 14.1432 16.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3772 PWs) bands (ev): -58.6512 -25.0636 -25.0508 -25.0252 -8.5337 -7.0699 -6.5976 -6.3637 3.4260 3.5591 4.1935 4.4214 5.1335 6.4500 6.6168 7.5507 7.6838 8.8744 8.9630 9.2839 13.5787 14.0577 14.5642 16.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.6512 -25.0630 -25.0630 -25.0247 -8.4804 -7.0156 -6.4164 -6.4164 3.4152 3.4152 3.8943 4.2680 4.5818 6.6847 6.7236 7.3185 7.3185 9.1632 9.1632 9.3817 14.0793 14.0793 14.9232 16.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3752 PWs) bands (ev): -58.6512 -25.0504 -25.0502 -25.0502 -8.5176 -6.7205 -6.5431 -6.5431 3.1341 3.1341 3.8144 4.9118 5.2121 5.2121 7.0557 7.9001 7.9001 9.0765 9.0765 9.1418 14.2155 14.2214 14.2214 18.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3770 PWs) bands (ev): -58.6512 -25.0624 -25.0498 -25.0496 -8.4640 -6.6973 -6.5311 -6.3782 2.9592 3.0825 3.4142 4.3872 5.0801 5.2037 7.2633 7.9503 8.0736 8.9906 9.2181 9.2376 14.2570 14.6143 14.6416 18.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.6511 -25.0618 -25.0618 -25.0491 -8.4276 -6.6008 -6.3869 -6.3869 2.8827 2.8827 2.9942 4.2504 4.5884 5.1575 7.7597 7.9784 7.9784 9.2304 9.2304 9.3941 14.6584 14.6584 14.9983 17.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.6511 -25.0613 -25.0613 -25.0613 -8.4007 -6.3719 -6.3719 -6.3719 2.6653 2.6653 2.6653 4.1360 4.5917 4.5917 8.1534 8.1534 8.1534 9.4003 9.4003 9.4003 15.0341 15.0341 15.0341 17.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.3998 ev ! total energy = -302.28561489 Ry Harris-Foulkes estimate = -302.28561489 Ry estimated scf accuracy < 8.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.94687203 Ry hartree contribution = 53.75690492 Ry xc contribution = -94.49531549 Ry ewald contribution = -199.60033229 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -6.13 -0.00004167 0.00000000 0.00000000 -6.13 0.00 0.00 0.00000000 -0.00004167 0.00000000 0.00 -6.13 0.00 0.00000000 0.00000000 -0.00004167 0.00 0.00 -6.13 kinetic stress (kbar) 19661.96 0.00 0.00 0.00 19661.96 0.00 0.00 0.00 19661.96 local stress (kbar) 549.86 -0.00 -0.00 -0.00 549.86 -0.00 -0.00 -0.00 549.86 nonloc. stress (kbar) 224.41 0.00 0.00 0.00 224.41 0.00 0.00 0.00 224.41 hartree stress (kbar) 5491.12 0.00 -0.00 0.00 5491.12 -0.00 -0.00 -0.00 5491.12 exc-cor stress (kbar) 10893.01 0.00 0.00 0.00 10893.01 -0.00 0.00 -0.00 10893.01 corecor stress (kbar) -16437.86 0.00 0.00 0.00 -16437.86 0.00 0.00 0.00 -16437.86 ewald stress (kbar) -20388.64 0.00 0.00 0.00 -20388.64 0.00 0.00 0.00 -20388.64 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 = -302.2856148949 Ry new trust radius = 0.0045651078 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 478.54336 a.u.^3 ( 70.91281 Ang^3 ) CELL_PARAMETERS (angstrom) 4.139122005 0.000000000 0.000000000 0.000000000 4.139122005 0.000000000 0.000000000 0.000000000 4.139122005 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 0.000000000 0.000000000 Ta 2.069561003 2.069561003 2.069561003 O 2.069561003 2.069561003 0.000000000 O 2.069561003 0.000000000 2.069561003 O 0.000000000 2.069561003 2.069561003 Writing output data file aiida.save Check: negative starting charge= -0.094669 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094664 negative rho (up, down): 1.007E-01 0.000E+00 extrapolated charge 39.87485, renormalised to 40.00000 total cpu time spent up to now is 171.2 secs per-process dynamical memory: 89.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 178.9 secs total energy = -302.28456376 Ry Harris-Foulkes estimate = -302.44034419 Ry estimated scf accuracy < 0.00073224 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.6 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 186.7 secs total energy = -302.28550869 Ry Harris-Foulkes estimate = -302.28633983 Ry estimated scf accuracy < 0.00228570 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.3 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 194.3 secs total energy = -302.28568371 Ry Harris-Foulkes estimate = -302.28576318 Ry estimated scf accuracy < 0.00026568 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 1.4 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 201.7 secs total energy = -302.28566913 Ry Harris-Foulkes estimate = -302.28570331 Ry estimated scf accuracy < 0.00015736 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 1.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 209.0 secs total energy = -302.28564970 Ry Harris-Foulkes estimate = -302.28567307 Ry estimated scf accuracy < 0.00007072 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 216.5 secs total energy = -302.28564860 Ry Harris-Foulkes estimate = -302.28565407 Ry estimated scf accuracy < 0.00001416 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 223.9 secs total energy = -302.28564923 Ry Harris-Foulkes estimate = -302.28564994 Ry estimated scf accuracy < 0.00000153 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 231.4 secs total energy = -302.28564942 Ry Harris-Foulkes estimate = -302.28564945 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 239.0 secs total energy = -302.28564945 Ry Harris-Foulkes estimate = -302.28564944 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.5 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 246.6 secs total energy = -302.28564942 Ry Harris-Foulkes estimate = -302.28564946 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 254.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -58.5889 -24.9576 -24.9576 -24.9576 -9.2759 -6.9436 -6.9436 -6.7336 3.9547 3.9547 3.9547 7.7466 7.7466 7.7466 8.4842 8.4842 8.4842 9.4739 9.4739 9.4739 11.3812 11.3812 11.3812 15.1522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 ( 3799 PWs) bands (ev): -58.5889 -24.9703 -24.9571 -24.9571 -9.1594 -6.9695 -6.9391 -6.6786 4.0160 4.0160 4.0319 6.8806 7.6495 7.6495 8.2197 8.2197 8.3637 9.0035 9.2458 9.2458 11.4132 12.0775 12.0775 15.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 ( 3783 PWs) bands (ev): -58.5888 -24.9955 -24.9560 -24.9560 -8.8760 -7.2818 -6.9301 -6.3240 4.1270 4.1473 4.1473 5.4987 7.3014 7.3014 8.0708 8.0708 8.1402 8.2880 8.8413 8.8413 11.4790 13.2725 13.2725 15.1918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5005 ( 3764 PWs) bands (ev): -58.5888 -25.0079 -24.9555 -24.9555 -8.6826 -7.4997 -6.9256 -6.1153 4.0215 4.2180 4.2180 5.0606 7.1158 7.1158 7.9601 8.0358 8.0857 8.0857 8.6253 8.6253 11.5130 13.8609 13.8609 15.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1668 ( 3783 PWs) bands (ev): -58.5888 -24.9698 -24.9696 -24.9566 -9.0521 -6.9948 -6.8147 -6.7250 3.9061 4.0913 4.1920 6.7261 6.8551 7.6248 7.8608 7.9144 8.4045 8.5631 8.9744 9.3988 12.0348 12.1661 12.5274 15.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.3337 ( 3769 PWs) bands (ev): -58.5888 -24.9949 -24.9686 -24.9555 -8.7970 -7.2092 -6.8382 -6.3890 3.9315 4.2169 4.2569 5.3564 6.6195 7.2668 7.2863 7.7727 8.2167 8.5122 8.5564 9.2074 12.1473 13.2884 13.5117 15.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.5005 ( 3760 PWs) bands (ev): -58.5888 -25.0073 -24.9681 -24.9550 -8.6310 -7.3825 -6.8439 -6.1784 3.9925 4.0793 4.3491 4.8210 6.5575 6.9373 7.0804 7.8148 8.2635 8.3436 8.5579 8.9451 12.1763 13.8672 14.0589 15.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3337 ( 3764 PWs) bands (ev): -58.5887 -24.9938 -24.9936 -24.9545 -8.6208 -7.1880 -6.5383 -6.4967 3.8103 4.0897 4.5157 5.0346 5.3338 6.4182 7.1677 7.3214 8.0230 8.5674 8.9151 9.4552 13.2624 13.3640 14.1675 15.8412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.5005 ( 3760 PWs) bands (ev): -58.5887 -25.0061 -24.9931 -24.9540 -8.5186 -7.2205 -6.5752 -6.3147 3.8801 3.8871 4.4955 4.6760 5.1756 6.0702 6.9656 7.2273 7.8269 8.9256 9.0010 9.3882 13.3276 13.8807 14.5984 15.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5005-0.5005 ( 3724 PWs) bands (ev): -58.5887 -25.0055 -25.0055 -24.9535 -8.4566 -7.1710 -6.3890 -6.3890 3.8134 3.8134 4.2994 4.6110 4.8997 5.7313 6.8815 6.8815 7.6957 9.2574 9.2574 9.4197 13.8878 13.8878 14.9529 15.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.1668 0.1668 ( 3761 PWs) bands (ev): -58.5888 -24.9694 -24.9691 -24.9691 -8.9540 -6.8458 -6.8080 -6.8080 3.8664 3.8664 4.4943 6.6281 6.7691 6.7691 7.7224 7.7955 7.7955 8.7061 9.1937 9.1937 12.5121 12.5942 12.5942 16.5698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.1668 0.3337 ( 3779 PWs) bands (ev): -58.5888 -24.9943 -24.9682 -24.9680 -8.7262 -7.0843 -6.7945 -6.4363 3.7752 3.8315 4.6129 5.2610 6.4869 6.6247 6.9919 7.8091 7.8328 8.7206 8.7886 9.1422 12.6396 13.5323 13.5594 16.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.1668-0.5005 ( 3768 PWs) bands (ev): -58.5887 -25.0067 -24.9677 -24.9675 -8.5846 -7.2382 -6.7876 -6.2231 3.7244 3.8838 4.5236 4.6336 6.5183 6.5726 6.5938 7.9734 7.9755 8.4825 8.7042 8.9690 12.6764 14.0711 14.0881 16.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.3337 0.3337 ( 3762 PWs) bands (ev): -58.5887 -24.9932 -24.9930 -24.9670 -8.5716 -7.0083 -6.5265 -6.5186 3.5728 3.5855 4.5066 5.0208 5.2870 6.3693 6.8388 7.4820 7.9707 8.6959 8.9963 9.3361 13.5800 13.6394 14.2077 17.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668 0.3337-0.5005 ( 3772 PWs) bands (ev): -58.5887 -25.0055 -24.9925 -24.9665 -8.4847 -7.0337 -6.5577 -6.3207 3.4627 3.5981 4.2370 4.4565 5.1706 6.4885 6.6607 7.5925 7.7300 8.9196 9.0076 9.3294 13.6412 14.1227 14.6313 16.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1668-0.5005-0.5005 ( 3748 PWs) bands (ev): -58.5887 -25.0049 -25.0049 -24.9660 -8.4305 -6.9792 -6.3743 -6.3743 3.4531 3.4531 3.9332 4.3039 4.6144 6.7291 6.7688 7.3589 7.3589 9.2112 9.2112 9.4258 14.1446 14.1446 14.9924 16.8824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337 0.3337 ( 3752 PWs) bands (ev): -58.5887 -24.9921 -24.9919 -24.9919 -8.4686 -6.6801 -6.5026 -6.5026 3.1687 3.1687 3.8547 4.9526 5.2482 5.2482 7.0999 7.9485 7.9485 9.1212 9.1212 9.1847 14.2813 14.2865 14.2865 18.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337-0.5005 ( 3770 PWs) bands (ev): -58.5886 -25.0043 -24.9915 -24.9913 -8.4139 -6.6577 -6.4905 -6.3355 2.9923 3.1172 3.4509 4.4229 5.1180 5.2398 7.3093 8.0002 8.1257 9.0329 9.2627 9.2810 14.3228 14.6821 14.7094 18.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337-0.5005-0.5005 ( 3760 PWs) bands (ev): -58.5886 -25.0037 -25.0037 -24.9908 -8.3770 -6.5605 -6.3445 -6.3445 2.9158 2.9158 3.0275 4.2873 4.6210 5.1944 7.8110 8.0288 8.0288 9.2747 9.2747 9.4383 14.7264 14.7264 15.0683 17.6350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5005-0.5005-0.5005 ( 3840 PWs) bands (ev): -58.5886 -25.0031 -25.0031 -25.0031 -8.3497 -6.3293 -6.3293 -6.3293 2.6967 2.6967 2.6967 4.1736 4.6243 4.6243 8.2066 8.2066 8.2066 9.4445 9.4445 9.4445 15.1045 15.1045 15.1045 17.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4493 ev ! total energy = -302.28564943 Ry Harris-Foulkes estimate = -302.28564943 Ry estimated scf accuracy < 1.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.65653909 Ry hartree contribution = 53.68615690 Ry xc contribution = -94.50677589 Ry ewald contribution = -199.80849135 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.64 -0.00000438 0.00000000 0.00000000 -0.64 0.00 0.00 0.00000000 -0.00000438 0.00000000 0.00 -0.64 0.00 0.00000000 0.00000000 -0.00000438 0.00 0.00 -0.64 kinetic stress (kbar) 19730.01 0.00 0.00 0.00 19730.01 0.00 0.00 0.00 19730.01 local stress (kbar) 580.84 -0.00 -0.00 -0.00 580.84 -0.00 -0.00 -0.00 580.84 nonloc. stress (kbar) 224.63 0.00 0.00 0.00 224.63 0.00 0.00 0.00 224.63 hartree stress (kbar) 5501.07 -0.00 -0.00 -0.00 5501.07 -0.00 -0.00 -0.00 5501.07 exc-cor stress (kbar) 10926.23 -0.00 -0.00 -0.00 10926.23 -0.00 -0.00 -0.00 10926.23 corecor stress (kbar) -16489.60 0.00 -0.00 0.00 -16489.60 0.00 0.00 0.00 -16489.60 ewald stress (kbar) -20473.83 -0.00 0.00 -0.00 -20473.83 0.00 0.00 0.00 -20473.83 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 = -302.2856148949 Ry enthalpy new = -302.2856494347 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0005351531 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 -0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 -0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 Writing output data file aiida.save Check: negative starting charge= -0.094664 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.094664 negative rho (up, down): 1.010E-01 0.000E+00 extrapolated charge 39.98533, renormalised to 40.00000 total cpu time spent up to now is 319.4 secs per-process dynamical memory: 89.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 1.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 330.7 secs total energy = -302.28563507 Ry Harris-Foulkes estimate = -302.30376607 Ry estimated scf accuracy < 0.00000994 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 338.4 secs total energy = -302.28564790 Ry Harris-Foulkes estimate = -302.28565922 Ry estimated scf accuracy < 0.00003120 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 345.9 secs total energy = -302.28565028 Ry Harris-Foulkes estimate = -302.28565136 Ry estimated scf accuracy < 0.00000363 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 1.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 353.3 secs total energy = -302.28565010 Ry Harris-Foulkes estimate = -302.28565055 Ry estimated scf accuracy < 0.00000216 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 1.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 360.7 secs total energy = -302.28564983 Ry Harris-Foulkes estimate = -302.28565015 Ry estimated scf accuracy < 0.00000100 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 1.8 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 368.1 secs total energy = -302.28564980 Ry Harris-Foulkes estimate = -302.28564989 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 375.5 secs total energy = -302.28564981 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-11, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 383.0 secs total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 3.2E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-12, avg # of iterations = 2.7 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 390.6 secs total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-13, avg # of iterations = 1.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 398.1 secs total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-13, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 405.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4888 8.4888 8.4888 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 ( 3799 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8861 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 ( 3783 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5006 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.1669 ( 3783 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9497 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.3337 ( 3769 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.5006 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3337 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.5006 ( 3760 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4997 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006-0.5006 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.1669 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.3337 ( 3779 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669-0.5006 ( 3768 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337 0.3337 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337-0.5006 ( 3772 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669-0.5006-0.5006 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337 0.3337 ( 3752 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337-0.5006 ( 3770 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2679 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337-0.5006-0.5006 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9840 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5006-0.5006-0.5006 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564982 Ry Harris-Foulkes estimate = -302.28564982 Ry estimated scf accuracy < 5.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62245802 Ry hartree contribution = 53.67786582 Ry xc contribution = -94.50812326 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000004 0.00000000 0.00000000 0.01 0.00 0.00 0.00000000 0.00000004 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 0.00000004 0.00 0.00 0.01 kinetic stress (kbar) 19738.02 0.00 0.00 0.00 19738.02 0.00 0.00 0.00 19738.02 local stress (kbar) 584.49 -0.00 -0.00 -0.00 584.49 -0.00 -0.00 -0.00 584.49 nonloc. stress (kbar) 224.66 0.00 0.00 0.00 224.66 0.00 0.00 0.00 224.66 hartree stress (kbar) 5502.24 -0.00 0.00 -0.00 5502.24 0.00 0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 0.00 0.00 10930.14 0.00 0.00 0.00 10930.14 corecor stress (kbar) -16495.68 -0.00 -0.00 -0.00 -16495.68 -0.00 -0.00 -0.00 -16495.68 ewald stress (kbar) -20483.85 0.00 0.00 0.00 -20483.85 0.00 0.00 0.00 -20483.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -302.2856498157 Ry Begin final coordinates new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 0.000000000 0.000000000 0.000000000 4.138615720 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 -0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 -0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 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 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8300 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.829964 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) = ( 0.998836 0.000000 0.000000 ) a(2) = ( 0.000000 0.998836 0.000000 ) a(3) = ( 0.000000 0.000000 0.998836 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.001165 0.000000 0.000000 ) b(2) = ( 0.000000 1.001165 0.000000 ) b(3) = ( 0.000000 0.000000 1.001165 ) PseudoPot. # 1 for Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.4994180 0.4994180 0.4994180 ) 3 O tau( 3) = ( 0.4994180 0.4994180 0.0000000 ) 4 O tau( 4) = ( 0.4994180 -0.0000000 0.4994180 ) 5 O tau( 5) = ( 0.0000000 0.4994180 0.4994180 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 -0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1668609), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3337218), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5005827), wk = 0.0277778 k( 5) = ( 0.0000000 0.1668609 0.1668609), wk = 0.1111111 k( 6) = ( 0.0000000 0.1668609 0.3337218), wk = 0.2222222 k( 7) = ( 0.0000000 0.1668609 -0.5005827), wk = 0.1111111 k( 8) = ( 0.0000000 0.3337218 0.3337218), wk = 0.1111111 k( 9) = ( 0.0000000 0.3337218 -0.5005827), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5005827 -0.5005827), wk = 0.0277778 k( 11) = ( 0.1668609 0.1668609 0.1668609), wk = 0.0740741 k( 12) = ( 0.1668609 0.1668609 0.3337218), wk = 0.2222222 k( 13) = ( 0.1668609 0.1668609 -0.5005827), wk = 0.1111111 k( 14) = ( 0.1668609 0.3337218 0.3337218), wk = 0.2222222 k( 15) = ( 0.1668609 0.3337218 -0.5005827), wk = 0.2222222 k( 16) = ( 0.1668609 -0.5005827 -0.5005827), wk = 0.0555556 k( 17) = ( 0.3337218 0.3337218 0.3337218), wk = 0.0740741 k( 18) = ( 0.3337218 0.3337218 -0.5005827), wk = 0.1111111 k( 19) = ( 0.3337218 -0.5005827 -0.5005827), wk = 0.0555556 k( 20) = ( -0.5005827 -0.5005827 -0.5005827), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094664 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 461.4 secs per-process dynamical memory: 96.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.8 negative rho (up, down): 9.794E-02 0.000E+00 total cpu time spent up to now is 470.2 secs total energy = -301.28751733 Ry Harris-Foulkes estimate = -302.78650141 Ry estimated scf accuracy < 1.90984619 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.0 negative rho (up, down): 9.922E-02 0.000E+00 total cpu time spent up to now is 477.8 secs total energy = -300.52888301 Ry Harris-Foulkes estimate = -303.75385642 Ry estimated scf accuracy < 9.32175671 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 negative rho (up, down): 9.943E-02 0.000E+00 total cpu time spent up to now is 485.3 secs total energy = -302.30153274 Ry Harris-Foulkes estimate = -302.35028881 Ry estimated scf accuracy < 0.20797316 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 492.7 secs total energy = -302.26405859 Ry Harris-Foulkes estimate = -302.30972664 Ry estimated scf accuracy < 0.09637794 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 500.1 secs total energy = -302.28595893 Ry Harris-Foulkes estimate = -302.28600236 Ry estimated scf accuracy < 0.00235420 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 2.6 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 507.5 secs total energy = -302.28518326 Ry Harris-Foulkes estimate = -302.28618083 Ry estimated scf accuracy < 0.00207045 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 514.9 secs total energy = -302.28563970 Ry Harris-Foulkes estimate = -302.28564976 Ry estimated scf accuracy < 0.00003761 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 522.4 secs total energy = -302.28564260 Ry Harris-Foulkes estimate = -302.28564450 Ry estimated scf accuracy < 0.00000869 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 529.8 secs total energy = -302.28564241 Ry Harris-Foulkes estimate = -302.28564329 Ry estimated scf accuracy < 0.00000239 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 537.1 secs total energy = -302.28564271 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 3.6 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 544.8 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 5.4E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 552.2 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 7.9E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.8 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 559.8 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-13, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 567.3 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 574.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5006 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.1669 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 0.3337 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669-0.5006 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5626 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337 0.3337 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3337-0.5006 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006-0.5006 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.1669 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669 0.3337 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.1669-0.5006 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9607 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337 0.3337 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7008 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669 0.3337-0.5006 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1669-0.5006-0.5006 ( 3748 PWs) bands (ev): -58.5813 -24.9980 -24.9980 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337 0.3337 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337 0.3337-0.5006 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3337-0.5006-0.5006 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5006-0.5006-0.5006 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 2.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244416 Ry hartree contribution = 53.67785536 Ry xc contribution = -94.50811960 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000007 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000007 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000007 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 -0.00 -0.00 584.49 -0.00 -0.00 -0.00 584.49 nonloc. stress (kbar) 224.63 0.00 0.00 0.00 224.63 0.00 0.00 0.00 224.63 hartree stress (kbar) 5502.24 0.00 -0.00 0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 0.00 0.00 10930.14 -0.00 0.00 -0.00 10930.14 corecor stress (kbar) -16495.69 -0.00 -0.00 -0.00 -16495.69 -0.00 -0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 0.00 -0.00 0.00 -20483.85 -0.00 -0.00 -0.00 -20483.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 21.31s CPU 21.54s WALL ( 2 calls) electrons : 367.79s CPU 373.08s WALL ( 4 calls) update_pot : 23.63s CPU 23.88s WALL ( 2 calls) forces : 51.00s CPU 51.33s WALL ( 4 calls) stress : 124.56s CPU 125.82s WALL ( 4 calls) Called by init_run: wfcinit : 0.90s CPU 0.91s WALL ( 2 calls) potinit : 2.94s CPU 2.97s WALL ( 2 calls) Called by electrons: c_bands : 39.22s CPU 39.60s WALL ( 50 calls) sum_band : 147.43s CPU 149.62s WALL ( 50 calls) v_of_rho : 10.93s CPU 11.36s WALL ( 53 calls) v_h : 0.70s CPU 0.74s WALL ( 53 calls) v_xc : 11.64s CPU 12.10s WALL ( 61 calls) newd : 180.91s CPU 183.13s WALL ( 53 calls) mix_rho : 1.72s CPU 1.74s WALL ( 50 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.30s WALL ( 330 calls) cegterg : 34.33s CPU 34.62s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 150 calls) addusdens : 135.13s CPU 137.20s WALL ( 50 calls) Called by *egterg: h_psi : 28.47s CPU 28.56s WALL ( 546 calls) s_psi : 1.60s CPU 1.61s WALL ( 546 calls) g_psi : 0.19s CPU 0.23s WALL ( 390 calls) cdiaghg : 0.49s CPU 0.58s WALL ( 531 calls) cegterg:over : 1.34s CPU 1.32s WALL ( 390 calls) cegterg:upda : 1.08s CPU 1.03s WALL ( 390 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 153 calls) Called by h_psi: h_psi:vloc : 25.14s CPU 25.18s WALL ( 546 calls) h_psi:vnl : 3.18s CPU 3.21s WALL ( 546 calls) add_vuspsi : 1.70s CPU 1.68s WALL ( 546 calls) General routines calbec : 2.11s CPU 2.18s WALL ( 720 calls) fft : 7.02s CPU 7.21s WALL ( 938 calls) ffts : 0.16s CPU 0.15s WALL ( 103 calls) fftw : 24.85s CPU 24.92s WALL ( 22106 calls) interpolate : 1.14s CPU 1.15s WALL ( 103 calls) Parallel routines fft_scatter : 4.90s CPU 4.99s WALL ( 23147 calls) PWSCF : 9m55.70s CPU 10m 4.75s WALL This run was terminated on: 20: 2:28 28Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2921115 resources: utime ~4784s, stime ~42s, Rss ~274576, inblocks ~255948, outblocks ~189053 ; . 73 aiida/nodes/28/e8/fb4d-eb80-48e3-9e0f-78b7617484dc/path/data-file.xml 7fea0d49f01f16b555ab78c0215eecae 92b53e85484f902697288fbc6684ce2417582e71 ? ? ;
T T F F None free 7.829964221324364E+000 7.829964221324364E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279198095E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279198095E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279198095E+000 1.001165339036155E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.001165339036155E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.001165339036155E+000 5 3 Cs 1.329054519000000E+002 cs_pbe_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbe_v1.2.uspp.F.UPF Ta 1.809478800000000E+002 ta_pbe_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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1.26378416220E-08 1.35209705571E-08 1.44659984256E-08 1.54772297906E-08 1.65593353838E-08 1.77172787664E-08 1.89563790258E-08 2.02823339406E-08 2.17012320004E-08 2.32195980848E-08 2.48444084774E-08 2.65831321441E-08 2.84437605616E-08 3.04348491920E-08 3.25655466351E-08 3.48456586066E-08 3.72856541523E-08 3.98967659461E-08 4.26909907609E-08 4.56811840898E-08 4.88810913230E-08 5.23054228545E-08 5.59699597907E-08 5.98915064908E-08 6.40881289357E-08 6.85791269752E-08 7.33851501726E-08 7.85283103295E-08 8.40322589858E-08 8.99223236550E-08 9.62255866983E-08 1.02971052736E-07 1.10189748640E-07 1.17914878410E-07 1.26181987407E-07 1.35029111818E-07 1.44496927768E-07 1.54629031687E-07 1.65472000780E-07 1.77075744886E-07 1.89493612274E-07 2.02782808857E-07 2.17004392054E-07 2.32223824030E-07 2.48511142667E-07 2.65941266020E-07 2.84594373843E-07 3.04556320523E-07 3.25918917469E-07 3.48780452248E-07 3.73246141741E-07 3.99428479163E-07 4.27448011164E-07 4.57433555692E-07 4.89523162137E-07 5.23864379086E-07 5.60615272833E-07 5.99944874142E-07 6.42034148992E-07 6.87076726412E-07 7.35279773701E-07 7.86865239960E-07 8.42070171186E-07 9.01148718067E-07 9.64372635250E-07 1.03203271652E-06 1.10444028205E-06 1.18192837338E-06 1.26485350194E-06 1.35359705905E-06 1.44856731053E-06 1.55020113405E-06 1.65896598296E-06 1.77536216648E-06 1.89992512977E-06 2.03322773019E-06 2.17588314548E-06 2.32854755202E-06 2.49192304051E-06 2.66676105396E-06 2.85386560536E-06 3.05409758465E-06 3.26837730798E-06 3.49769058329E-06 3.74309188230E-06 4.00570971316E-06 4.28675177177E-06 4.58751033490E-06 4.90936850206E-06 5.25380610449E-06 5.62240703254E-06 6.01686594212E-06 6.43899660298E-06 6.89073972174E-06 7.37417230674E-06 7.89151672484E-06 8.44515145185E-06 9.03762157063E-06 9.67165048063E-06 1.03501528727E-05 1.10762470872E-05 1.18532713627E-05 1.26847960278E-05 1.35746436129E-05 1.45269032678E-05 1.55459514094E-05 1.66364710206E-05 1.78034731811E-05 1.90523203111E-05 2.03887508850E-05 2.18189046236E-05 2.33493528306E-05 2.49871259763E-05 2.67397480303E-05 2.86152696957E-05 3.06223059596E-05 3.27700751640E-05 3.50684414195E-05 3.75279601558E-05 4.01599254127E-05 4.29764239792E-05 4.59903864549E-05 4.92156515970E-05 5.26670258081E-05 5.63603528846E-05 6.03125856508E-05 6.45418642583E-05 6.90675981768E-05 7.39105562426E-05 7.90929600881E-05 8.46385900453E-05 9.05728821746E-05 9.69230663564E-05 1.03718260688E-04 1.10989638958E-04 1.18770536882E-04 1.27096640814E-04 1.36006114390E-04 1.45539808938E-04 1.55741413500E-04 1.66657690819E-04 1.78338652814E-04 1.90837828131E-04 2.04212464848E-04 2.18523833433E-04 2.33837462529E-04 2.50223482564E-04 2.67756896235E-04 2.86517972341E-04 3.06592553948E-04 3.28072505315E-04 3.51056085015E-04 3.75648405450E-04 4.01961934729E-04 4.30116953724E-04 4.60242166577E-04 4.92475215055E-04 5.26963370526E-04 5.63864132542E-04 6.03346008543E-04 6.45589205856E-04 6.90786517983E-04 7.39144117854E-04 7.90882568485E-04 8.46237731773E-04 9.05461916912E-04 9.68824926340E-04 1.03661535916E-03 1.10914181319E-03 1.18673435893E-03 1.26974594699E-03 1.35855401270E-03 1.45356219781E-03 1.55520206814E-03 1.66393514642E-03 1.78025484774E-03 1.90468879797E-03 2.03780104499E-03 2.18019469355E-03 2.33251443655E-03 2.49544954177E-03 2.66973674720E-03 2.85616365330E-03 3.05557202690E-03 3.26886164732E-03 3.49699408184E-03 3.74099704820E-03 4.00196870530E-03 4.28108260857E-03 4.57959263543E-03 4.89883845899E-03 5.24025137388E-03 5.60536028274E-03 5.99579842752E-03 6.41331014100E-03 6.85975845837E-03 7.33713277613E-03 7.84755745200E-03 8.39330046262E-03 8.97678312557E-03 9.60058985947E-03 1.02674791460E-02 1.09803945507E-02 1.17424770312E-02 1.25570773427E-02 1.34277698701E-02 1.43583665453E-02 1.53529323264E-02 1.64158008156E-02 1.75515914782E-02 1.87652272303E-02 2.00619533132E-02 2.14473572651E-02 2.29273894810E-02 2.45083855541E-02 2.61970889011E-02 2.80006754070E-02 2.99267782879E-02 3.19835150651E-02 3.41795147453E-02 3.65239471596E-02 3.90265523947E-02 4.16976724743E-02 4.45482829206E-02 4.75900265944E-02 5.08352471664E-02 5.42970247492E-02 5.79892108939E-02 6.19264654086E-02 6.61242924253E-02 7.05990770953E-02 7.53681223469E-02 8.04496839912E-02 8.58630064430E-02 9.16283551708E-02 9.77670489741E-02 1.04301487634E-01 1.11255178081E-01 1.18652754120E-01 1.26519992939E-01 1.34883822823E-01 1.43772325265E-01 1.53214725342E-01 1.63241373281E-01 1.73883710605E-01 1.85174223265E-01 1.97146374702E-01 2.09834520535E-01 2.23273797598E-01 2.37499986992E-01 2.52549346069E-01 2.68458403791E-01 2.85263718138E-01 3.03001585666E-01 3.21707702743E-01 3.41416766808E-01 3.62162016551E-01 3.83974697806E-01 4.06883453709E-01 4.30913624320E-01 4.56086453618E-01 4.82418188267E-01 5.09919065621E-01 5.38592174567E-01 5.68432187424E-01 5.99423946386E-01 6.31540904377E-01 6.64743405468E-01 6.98976807741E-01 7.34169438914E-01 7.70230390451E-01 8.07047154332E-01 8.44483110082E-01 8.82374887201E-01 9.20529621702E-01 9.58722155240E-01 9.96692220001E-01 1.03414168962E+00 1.07073197772E+00 1.10608171032E+00 1.13976480954E+00 1.17130918176E+00 1.20019622584E+00 1.22586144834E+00 1.24769650994E+00 1.26505311718E+00 1.27724923050E+00 1.28357817031E+00 1.28332128587E+00 1.27576498048E+00 1.26022300684E+00 1.23606508332E+00 1.20275304403E+00 1.15988587908E+00 1.10725520658E+00 1.04491286439E+00 9.73252489510E-01 8.93107074149E-01 8.05864617080E-01 7.13604025051E-01 6.19253418273E-01 5.26772838629E-01 4.41363089631E-01 3.69701911654E-01 3.20207928862E-01 3.03331618576E-01 3.47948798952E-01 3.45742606624E-01 3.11165998684E-01 2.51952706487E-01 1.78047530442E-01 1.01825140935E-01 3.77966956582E-02 4.25075742335E-03 5.35490054223E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 10 Number of nonzero Dij 1 1 -3.34549043292E+00 1 2 9.37830110221E-01 2 2 -2.87300932456E+00 3 3 -4.24813297523E+00 3 4 -1.66539820866E+00 4 4 -2.10253719313E+00 5 5 -2.62250034338E+00 5 6 6.17080129905E-01 6 6 -2.58891655979E-01 7 7 1.11546252519E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 6 1.30000000000E+00 7 1.30000000000E+00 1 1 0 i j (l(j)) -3.05531417649E-01 Q_int 0.00000000000E+00 -1.44999423703E-12 -5.89954313522E-12 -1.35024881469E-11 -2.44188369210E-11 -3.88149906419E-11 -5.68639794581E-11 -7.87457062849E-11 -1.04647199274E-10 -1.34762873251E-10 -1.69294800441E-10 -2.08452990797E-10 -2.52455682280E-10 -3.01529641419E-10 -3.55910474541E-10 -4.15842950006E-10 -4.81581331864E-10 -5.53389725313E-10 -6.31542434383E-10 -7.16324332257E-10 -8.08031244692E-10 -9.06970346972E-10 -1.01346057489E-09 -1.12783305022E-09 -1.25043152124E-09 -1.38161281871E-09 -1.52174732804E-09 -1.67121947799E-09 -1.83042824664E-09 -1.99978768520E-09 -2.17972746017E-09 -2.37069341469E-09 -2.57314814957E-09 -2.78757162473E-09 -3.01446178185E-09 -3.25433518885E-09 -3.50772770704E-09 -3.77519518167E-09 -4.05731415673E-09 -4.35468261489E-09 -4.66792074328E-09 -4.99767172627E-09 -5.34460256596E-09 -5.70940493142E-09 -6.09279603780E-09 -6.49551955608E-09 -6.91834655483E-09 -7.36207647483E-09 -7.82753813792E-09 -8.31559079104E-09 -8.82712518689E-09 -9.36306470235E-09 -9.92436649600E-09 -1.05120227062E-08 -1.11270616907E-08 -1.17705493104E-08 -1.24435902568E-08 -1.31473294267E-08 -1.38829533448E-08 -1.46516916353E-08 -1.54548185459E-08 -1.62936545242E-08 -1.71695678493E-08 -1.80839763204E-08 -1.90383490045E-08 -2.00342080444E-08 -2.10731305307E-08 -2.21567504377E-08 -2.32867606284E-08 -2.44649149282E-08 -2.56930302710E-08 -2.69729889204E-08 -2.83067407681E-08 -2.96963057124E-08 -3.11437761192E-08 -3.26513193690E-08 -3.42211804925E-08 -3.58556848979E-08 -3.75572411927E-08 -3.93283441044E-08 -4.11715775023E-08 -4.30896175241E-08 -4.50852358122E-08 -4.71613028613E-08 -4.93207914833E-08 -5.15667803925E-08 -5.39024579146E-08 -5.63311258257E-08 -5.88562033239E-08 -6.14812311392E-08 -6.42098757860E-08 -6.70459339634E-08 -6.99933371081E-08 -7.30561561058E-08 -7.62386061658E-08 -7.95450518648E-08 -8.29800123659E-08 -8.65481668189E-08 -9.02543599475E-08 -9.41036078307E-08 -9.81011038852E-08 -1.02252225054E-07 -1.06562538212E-07 -1.11037806789E-07 -1.15683997632E-07 -1.20507288090E-07 -1.25514073364E-07 -1.30710974091E-07 -1.36104844210E-07 -1.41702779087E-07 -1.47512123928E-07 -1.53540482482E-07 -1.59795726046E-07 -1.66286002781E-07 -1.73019747353E-07 -1.80005690905E-07 -1.87252871375E-07 -1.94770644178E-07 -2.02568693245E-07 -2.10657042457E-07 -2.19046067466E-07 -2.27746507933E-07 -2.36769480182E-07 -2.46126490300E-07 -2.55829447680E-07 -2.65890679049E-07 -2.76322942961E-07 -2.87139444811E-07 -2.98353852356E-07 -3.09980311780E-07 -3.22033464309E-07 -3.34528463408E-07 -3.47480992566E-07 -3.60907283704E-07 -3.74824136209E-07 -3.89248936643E-07 -4.04199679114E-07 -4.19694986368E-07 -4.35754131603E-07 -4.52397061037E-07 -4.69644417261E-07 -4.87517563394E-07 -5.06038608081E-07 -5.25230431346E-07 -5.45116711348E-07 -5.65721952054E-07 -5.87071511877E-07 -6.09191633298E-07 -6.32109473514E-07 -6.55853136146E-07 -6.80451704044E-07 -7.05935273224E-07 -7.32334987978E-07 -7.59683077201E-07 -7.88012891971E-07 -8.17358944424E-07 -8.47756947982E-07 -8.79243858965E-07 -9.11857919638E-07 -9.45638702752E-07 -9.80627157626E-07 -1.01686565781E-06 -1.05439805040E-06 -1.09326970708E-06 -1.13352757686E-06 -1.17522024075E-06 -1.21839796819E-06 -1.26311277554E-06 -1.30941848651E-06 -1.35737079474E-06 -1.40702732851E-06 -1.45844771768E-06 -1.51169366296E-06 -1.56682900755E-06 -1.62391981130E-06 -1.68303442736E-06 -1.74424358156E-06 -1.80762045445E-06 -1.87324076623E-06 -1.94118286461E-06 -2.01152781566E-06 -2.08435949784E-06 -2.15976469927E-06 -2.23783321833E-06 -2.31865796780E-06 -2.40233508249E-06 -2.48896403071E-06 -2.57864772946E-06 -2.67149266374E-06 -2.76760900982E-06 -2.86711076293E-06 -2.97011586920E-06 -3.07674636229E-06 -3.18712850464E-06 -3.30139293367E-06 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. 153 aiida/nodes/6b/1e/d533-ee0e-4d63-aeb7-96d6a405cca1/path/ . . ? ? . . 154 aiida/nodes/7a/ . . ? ? . . 155 aiida/nodes/7a/62/ . . ? ? . . 156 aiida/nodes/7a/62/3ba0-d47d-4458-a718-f87254cfb872/ . . ? ? . . 157 aiida/nodes/7a/62/3ba0-d47d-4458-a718-f87254cfb872/path/ . . ? ? . . 158 aiida/nodes/8d/ . . ? ? . . 159 aiida/nodes/8d/e7/ . . ? ? . . 160 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/ . . ? ? . . 161 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/path/ . . ? ? . . 162 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/ . . ? ? . . 163 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/.aiida/ . . ? ? . . 164 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/.aiida/calcinfo.json ae6117f87f96c4ae6a04cd12b8af2101 6e5aa968d9ee785fce207eaebd12ca62e5bfb1ff ? ? '{"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/08/a2/0a54-2194-4435-b934-29e61d74f229/path/cs_pbe_v1.uspp.F.UPF", "./pseudo/cs_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/46/39/9c9f-eca4-4beb-9d85-bbe7798e9efc/path/ta_pbe_v1.uspp.F.UPF", "./pseudo/ta_pbe_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/o_pbe_v1.2.uspp.F.UPF", "./pseudo/o_pbe_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "8de7e2f9-4837-4e4c-bf94-4df5630fdefd"}' . 165 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/.aiida/job_tmpl.json 30ded204f72d0cb93443303f3b2e8876 e7f8cab04eff55db5b82cbb0dd971c5c0f8f05fd ? ? '{"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": 7200, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-41003", "stdin_name": null}' . 166 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/_aiidasubmit.sh 62b3b6114d808d6167fa3d1b5824a83e a14656cfff46fa1a6081306c257bf6e6f06a8fe4 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-41003" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=02:00:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 167 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/aiida.in a50f7c3838a68b560e3234849f5b37b0 3f73e3aa8f029ee5f3aaa8957dca8354d3b227a7 ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 6840 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Cs 132.9054519 cs_pbe_v1.uspp.F.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF Ta 180.94788 ta_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Cs 0.0000000000 -0.0000000000 0.0000000000 Ta 2.0693078598 2.0693078598 2.0693078598 O 2.0693078598 2.0693078598 0.0000000000 O 2.0693078598 -0.0000000000 2.0693078598 O 0.0000000000 2.0693078598 2.0693078598 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 ; . 168 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/out/ . . ? ? . . 169 aiida/nodes/8d/e7/e2f9-4837-4e4c-bf94-4df5630fdefd/raw_input/pseudo/ . . ? ? . . 170 aiida/nodes/90/ . . ? ? . . 171 aiida/nodes/90/4c/ . . ? ? . . 172 aiida/nodes/90/4c/3c08-5b03-4e7b-a3f4-1c1e46841bcc/ . . ? ? . . 173 aiida/nodes/90/4c/3c08-5b03-4e7b-a3f4-1c1e46841bcc/path/ . . ? ? . . 174 aiida/nodes/90/4c/3c08-5b03-4e7b-a3f4-1c1e46841bcc/path/kpoints.npy 47426752fc7106cba448f8daefdaa7cb b73556b1d63aa63da6daf1494d01ac3493902220 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAa2t+eVKZs/Bra3 55Upmz8GtrfnlSmbPwa2t+eVKZs/Bra355Upmz8GtrfnlSmbPwO2t+eVKas/A7a355Upqz8Dtrfn lSmrP4PIyW0wX7S/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGtrfnlSmbPwa2t+eV KZs/Bra355Upmz8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL8GtrfnlSmbPwa2t+eVKZs/Bra355Up mz8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL+DyMltMF+0 vwAAAAAAAAAABra355Upmz8DtrfnlSmrP4PIyW0wX7S/Bra355Upmz8DtrfnlSmrP4PIyW0wX7S/ A7a355Upqz+DyMltMF+0v4PIyW0wX7S/Bra355Upmz8DtrfnlSmrP4PIyW0wX7S/A7a355Upqz+D yMltMF+0v4PIyW0wX7S/A7a355Upqz+DyMltMF+0v4PIyW0wX7S/g8jJbTBftL8= ; base64 175 aiida/nodes/90/4c/3c08-5b03-4e7b-a3f4-1c1e46841bcc/path/weights.npy 25385023346e5caf45e92181922d9948 05038add8388d9454937e6c04a0fb9b74cd1a9b1 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIwLCksIH0gICAgICAgICAgIApoL6G9hPZyPxrHcRzHcZw/GsdxHMdxnD8Xx3Ecx3GMPxrH cRzHcaw/HMdxHMdxvD8ax3Ecx3GsPxrHcRzHcaw/GsdxHMdxrD8Xx3Ecx3GMP2cvob2E9qI/HMdx HMdxvD8ax3Ecx3GsPxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9qI/GsdxHMdxrD8ax3Ec x3GcP2gvob2E9nI/ ; base64 176 aiida/nodes/93/ . . ? ? . . 177 aiida/nodes/93/90/ . . ? ? . . 178 aiida/nodes/93/90/62e3-7be1-4814-acd5-9501ed98146e/ . . ? ? . . 179 aiida/nodes/93/90/62e3-7be1-4814-acd5-9501ed98146e/path/ . . ? ? . . 180 aiida/nodes/93/90/62e3-7be1-4814-acd5-9501ed98146e/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 181 aiida/nodes/93/90/62e3-7be1-4814-acd5-9501ed98146e/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 182 aiida/nodes/93/90/62e3-7be1-4814-acd5-9501ed98146e/path/aiida.out e01e97373b7dbec3ba279313f5f85aa8 4e47eeb064db9f71bfd5df0a704b7cad0fb26028 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 28Oct2014 at 20: 6:17 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 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.91 Mb ( 118721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094664 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 83.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 9.812E-02 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -301.23289094 Ry Harris-Foulkes estimate = -302.78046433 Ry estimated scf accuracy < 1.97128890 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 4.0 negative rho (up, down): 9.933E-02 0.000E+00 total cpu time spent up to now is 30.6 secs total energy = -300.46673603 Ry Harris-Foulkes estimate = -303.83510156 Ry estimated scf accuracy < 9.78633397 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.0 negative rho (up, down): 9.948E-02 0.000E+00 total cpu time spent up to now is 38.1 secs total energy = -302.30105775 Ry Harris-Foulkes estimate = -302.35023027 Ry estimated scf accuracy < 0.20505079 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 45.4 secs total energy = -302.26476620 Ry Harris-Foulkes estimate = -302.30952645 Ry estimated scf accuracy < 0.09496598 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 52.9 secs total energy = -302.28597423 Ry Harris-Foulkes estimate = -302.28588824 Ry estimated scf accuracy < 0.00186168 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 3.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 60.4 secs total energy = -302.28518115 Ry Harris-Foulkes estimate = -302.28621610 Ry estimated scf accuracy < 0.00214276 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 2.4 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 67.9 secs total energy = -302.28564003 Ry Harris-Foulkes estimate = -302.28564545 Ry estimated scf accuracy < 0.00002763 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 3.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 75.4 secs total energy = -302.28564297 Ry Harris-Foulkes estimate = -302.28564537 Ry estimated scf accuracy < 0.00001073 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 1.8 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 82.7 secs total energy = -302.28564218 Ry Harris-Foulkes estimate = -302.28564352 Ry estimated scf accuracy < 0.00000305 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-09, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 90.1 secs total energy = -302.28564274 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 6.3E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 4.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 97.9 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 9.8E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-12, avg # of iterations = 2.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 105.3 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-13, avg # of iterations = 3.0 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 112.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0209 4.0209 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2619 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1538 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5813 -24.9992 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5814 -24.9625 -24.9622 -24.9622 -8.9492 -6.8407 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9607 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5813 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7008 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9980 -24.9980 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4858 -6.3305 2.9961 3.1212 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5812 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 8.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244222 Ry hartree contribution = 53.67785434 Ry xc contribution = -94.50812052 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000006 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000006 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000006 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 0.00 -0.00 584.49 -0.00 0.00 -0.00 584.49 nonloc. stress (kbar) 224.63 0.00 0.00 0.00 224.63 0.00 0.00 0.00 224.63 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 -0.00 0.00 10930.14 0.00 -0.00 0.00 10930.14 corecor stress (kbar) -16495.69 0.00 0.00 0.00 -16495.69 0.00 0.00 0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 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 = -302.2856427516 Ry Begin final coordinates new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 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 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.094664 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 9.476E-02 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 168.5 secs per-process dynamical memory: 96.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.3 negative rho (up, down): 9.794E-02 0.000E+00 total cpu time spent up to now is 177.3 secs total energy = -301.28755520 Ry Harris-Foulkes estimate = -302.78650222 Ry estimated scf accuracy < 1.90980034 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 4.0 negative rho (up, down): 9.922E-02 0.000E+00 total cpu time spent up to now is 184.9 secs total energy = -300.52893398 Ry Harris-Foulkes estimate = -303.75379363 Ry estimated scf accuracy < 9.32138870 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 negative rho (up, down): 9.944E-02 0.000E+00 total cpu time spent up to now is 192.4 secs total energy = -302.30153322 Ry Harris-Foulkes estimate = -302.35028945 Ry estimated scf accuracy < 0.20797682 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 1.6 negative rho (up, down): 1.009E-01 0.000E+00 total cpu time spent up to now is 199.7 secs total energy = -302.26405820 Ry Harris-Foulkes estimate = -302.30972724 Ry estimated scf accuracy < 0.09637950 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.6 negative rho (up, down): 1.012E-01 0.000E+00 total cpu time spent up to now is 207.2 secs total energy = -302.28595916 Ry Harris-Foulkes estimate = -302.28600256 Ry estimated scf accuracy < 0.00235441 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 2.6 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 214.6 secs total energy = -302.28518342 Ry Harris-Foulkes estimate = -302.28618109 Ry estimated scf accuracy < 0.00207082 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 222.0 secs total energy = -302.28563983 Ry Harris-Foulkes estimate = -302.28564985 Ry estimated scf accuracy < 0.00003755 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-08, avg # of iterations = 2.2 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 229.4 secs total energy = -302.28564261 Ry Harris-Foulkes estimate = -302.28564453 Ry estimated scf accuracy < 0.00000875 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 236.7 secs total energy = -302.28564238 Ry Harris-Foulkes estimate = -302.28564326 Ry estimated scf accuracy < 0.00000239 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 2.3 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 244.1 secs total energy = -302.28564270 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 3.5 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 251.8 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564276 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 2.1 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 259.2 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-12, avg # of iterations = 2.9 negative rho (up, down): 1.010E-01 0.000E+00 total cpu time spent up to now is 266.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8861 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9630 -24.9627 -24.9497 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5626 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0664 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4997 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6062 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9602 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5872 13.6467 14.2153 17.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9857 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0005 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4081 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9840 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244960 Ry hartree contribution = 53.67785997 Ry xc contribution = -94.50811877 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.010E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.010E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 -0.00 -0.00 584.49 -0.00 -0.00 -0.00 584.49 nonloc. stress (kbar) 224.62 0.00 0.00 0.00 224.62 0.00 0.00 0.00 224.62 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 -0.00 0.00 -0.00 10930.14 -0.00 0.00 -0.00 10930.14 corecor stress (kbar) -16495.69 -0.00 0.00 -0.00 -16495.69 -0.00 0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 21.12s CPU 21.34s WALL ( 2 calls) electrons : 192.83s CPU 195.50s WALL ( 2 calls) forces : 21.33s CPU 21.49s WALL ( 2 calls) stress : 56.32s CPU 56.95s WALL ( 2 calls) Called by init_run: wfcinit : 0.87s CPU 0.89s WALL ( 2 calls) potinit : 2.79s CPU 2.82s WALL ( 2 calls) Called by electrons: c_bands : 21.13s CPU 21.33s WALL ( 26 calls) sum_band : 76.15s CPU 77.21s WALL ( 26 calls) v_of_rho : 5.88s CPU 6.02s WALL ( 28 calls) v_h : 0.40s CPU 0.39s WALL ( 28 calls) v_xc : 6.24s CPU 6.42s WALL ( 32 calls) newd : 95.15s CPU 96.35s WALL ( 28 calls) mix_rho : 0.91s CPU 0.93s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.67s WALL ( 174 calls) cegterg : 18.46s CPU 18.60s WALL ( 78 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 78 calls) addusdens : 69.75s CPU 70.77s WALL ( 26 calls) Called by *egterg: h_psi : 15.46s CPU 15.52s WALL ( 326 calls) s_psi : 0.89s CPU 0.88s WALL ( 326 calls) g_psi : 0.14s CPU 0.12s WALL ( 242 calls) cdiaghg : 0.33s CPU 0.37s WALL ( 320 calls) cegterg:over : 0.74s CPU 0.75s WALL ( 242 calls) cegterg:upda : 0.58s CPU 0.62s WALL ( 242 calls) cegterg:last : 0.27s CPU 0.26s WALL ( 81 calls) Called by h_psi: h_psi:vloc : 13.61s CPU 13.66s WALL ( 326 calls) h_psi:vnl : 1.75s CPU 1.78s WALL ( 326 calls) add_vuspsi : 0.94s CPU 0.94s WALL ( 326 calls) General routines calbec : 1.14s CPU 1.17s WALL ( 416 calls) fft : 3.79s CPU 3.83s WALL ( 490 calls) ffts : 0.08s CPU 0.08s WALL ( 54 calls) fftw : 13.30s CPU 13.40s WALL ( 11908 calls) interpolate : 0.60s CPU 0.59s WALL ( 54 calls) Parallel routines fft_scatter : 2.63s CPU 2.59s WALL ( 12452 calls) PWSCF : 4m52.09s CPU 4m57.45s WALL This run was terminated on: 20:11:14 28Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2921302 resources: utime ~2351s, stime ~21s, Rss ~274396, inblocks ~216414, outblocks ~156267 ; . 183 aiida/nodes/93/90/62e3-7be1-4814-acd5-9501ed98146e/path/data-file.xml ebfed4f9c912e9c975b2d73ec70ab9d5 f186ff56518b41ccbd3f6892a9b1d24465395698 ? ? ;
T T F F None free 7.820850279110468E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+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 Cs 1.329054519000000E+002 cs_pbe_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbe_v1.2.uspp.F.UPF Ta 1.809478800000000E+002 ta_pbe_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 3840 F 118721 30047 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PBE PBE T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 38 24 4.000000000000000E+001 3.842179255562723E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 2.777777777777777E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 7.407407407407406E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 2.222222222222222E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 7.407407407407406E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 9.259259259259257E-003 3840 3743 3779 3755 3764 3757 3757 3760 3764 3742 3724 3761 3755 3746 3762 3750 3748 3734 3754 3760 3840 ; . 184 aiida/nodes/9e/ . . ? ? . . 185 aiida/nodes/9e/0d/ . . ? ? . . 186 aiida/nodes/9e/0d/27bd-6138-4ebd-8b76-e3b60ebdd06e/ . . ? ? . . 187 aiida/nodes/9e/0d/27bd-6138-4ebd-8b76-e3b60ebdd06e/path/ . . ? ? . . 188 aiida/nodes/9e/0d/27bd-6138-4ebd-8b76-e3b60ebdd06e/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 189 aiida/nodes/9e/0d/27bd-6138-4ebd-8b76-e3b60ebdd06e/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 190 aiida/nodes/9e/0d/27bd-6138-4ebd-8b76-e3b60ebdd06e/path/aiida.out 4ccae301df386ad449bc680f8c840887 f7ffdfbd481150841749f4d2408ba41f99538fa9 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 28Oct2014 at 20:18:11 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 2933 1177 349 118721 30047 4945 Generating pointlists ... new r_m : 0.2917 (alat units) 2.2812 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.6131 (a.u.) for type 2 new r_m : 0.2062 (alat units) 1.6131 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Cs 0.500 O 0.500 Ta 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 40 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.91 Mb ( 118721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.051843 Check: negative starting charge=(component2): -0.042821 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 5.190E-02 4.286E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 17.0 secs per-process dynamical memory: 109.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 5.067E-02 4.742E-02 Magnetic moment per site: atom: 1 charge: 6.3834 magn: 0.9743 constr: 0.0000 atom: 2 charge: 7.8636 magn: 0.1638 constr: 0.0000 atom: 3 charge: 5.9308 magn: 0.9499 constr: 0.0000 atom: 4 charge: 5.9308 magn: 0.9499 constr: 0.0000 atom: 5 charge: 5.9308 magn: 0.9499 constr: 0.0000 total cpu time spent up to now is 27.1 secs total energy = -301.30927477 Ry Harris-Foulkes estimate = -301.71505979 Ry estimated scf accuracy < 2.18479211 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 3.6 negative rho (up, down): 5.092E-02 4.842E-02 Magnetic moment per site: atom: 1 charge: 6.4154 magn: 0.7617 constr: 0.0000 atom: 2 charge: 8.4088 magn: 0.1022 constr: 0.0000 atom: 3 charge: 5.5600 magn: 0.8432 constr: 0.0000 atom: 4 charge: 5.5600 magn: 0.8432 constr: 0.0000 atom: 5 charge: 5.5600 magn: 0.8432 constr: 0.0000 total cpu time spent up to now is 37.6 secs total energy = -300.57649418 Ry Harris-Foulkes estimate = -303.43587131 Ry estimated scf accuracy < 7.83488495 Ry total magnetization = 1.53 Bohr mag/cell absolute magnetization = 1.94 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 3.0 negative rho (up, down): 5.029E-02 4.947E-02 Magnetic moment per site: atom: 1 charge: 6.4875 magn: 0.1971 constr: 0.0000 atom: 2 charge: 8.2124 magn: -0.0371 constr: 0.0000 atom: 3 charge: 5.6118 magn: 0.3563 constr: 0.0000 atom: 4 charge: 5.6118 magn: 0.3563 constr: 0.0000 atom: 5 charge: 5.6118 magn: 0.3563 constr: 0.0000 total cpu time spent up to now is 47.9 secs total energy = -302.25081084 Ry Harris-Foulkes estimate = -302.29616481 Ry estimated scf accuracy < 0.35908181 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 = 8.98E-04, avg # of iterations = 2.1 negative rho (up, down): 5.039E-02 5.045E-02 Magnetic moment per site: atom: 1 charge: 6.4683 magn: -0.0638 constr: 0.0000 atom: 2 charge: 8.1449 magn: -0.0763 constr: 0.0000 atom: 3 charge: 5.6614 magn: 0.0617 constr: 0.0000 atom: 4 charge: 5.6614 magn: 0.0617 constr: 0.0000 atom: 5 charge: 5.6614 magn: 0.0617 constr: 0.0000 total cpu time spent up to now is 58.0 secs total energy = -302.27053834 Ry Harris-Foulkes estimate = -302.28226974 Ry estimated scf accuracy < 0.06270170 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.1 negative rho (up, down): 5.054E-02 5.058E-02 Magnetic moment per site: atom: 1 charge: 6.4667 magn: -0.0231 constr: 0.0000 atom: 2 charge: 8.1436 magn: -0.0266 constr: 0.0000 atom: 3 charge: 5.6599 magn: 0.0077 constr: 0.0000 atom: 4 charge: 5.6599 magn: 0.0077 constr: 0.0000 atom: 5 charge: 5.6599 magn: 0.0077 constr: 0.0000 total cpu time spent up to now is 68.3 secs total energy = -302.28495805 Ry Harris-Foulkes estimate = -302.28459147 Ry estimated scf accuracy < 0.00137664 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-06, avg # of iterations = 3.2 negative rho (up, down): 5.053E-02 5.053E-02 Magnetic moment per site: atom: 1 charge: 6.4685 magn: -0.0050 constr: 0.0000 atom: 2 charge: 8.1488 magn: -0.0104 constr: 0.0000 atom: 3 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 4 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 5 charge: 5.6589 magn: 0.0072 constr: 0.0000 total cpu time spent up to now is 78.9 secs total energy = -302.28558717 Ry Harris-Foulkes estimate = -302.28555154 Ry estimated scf accuracy < 0.00010183 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.2 negative rho (up, down): 5.053E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4677 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1478 magn: -0.0017 constr: 0.0000 atom: 3 charge: 5.6587 magn: 0.0002 constr: 0.0000 atom: 4 charge: 5.6587 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.6587 magn: 0.0002 constr: 0.0000 total cpu time spent up to now is 89.4 secs total energy = -302.28563242 Ry Harris-Foulkes estimate = -302.28562246 Ry estimated scf accuracy < 0.00000857 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.2 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0001 constr: 0.0000 atom: 2 charge: 8.1481 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 100.0 secs total energy = -302.28564250 Ry Harris-Foulkes estimate = -302.28564227 Ry estimated scf accuracy < 0.00000095 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 = 2.37E-09, avg # of iterations = 2.5 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.1484 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 110.4 secs total energy = -302.28564268 Ry Harris-Foulkes estimate = -302.28564279 Ry estimated scf accuracy < 0.00000020 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 = 5.05E-10, avg # of iterations = 2.8 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 120.7 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564276 Ry estimated scf accuracy < 0.00000002 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 = 4.32E-11, avg # of iterations = 2.8 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 131.0 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 4.5E-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 = 1.13E-12, avg # of iterations = 3.4 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 141.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1538 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6336 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9607 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9980 -24.9980 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3066 7.3066 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8338 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0664 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6336 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5872 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6249 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 2.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244188 Ry hartree contribution = 53.67785193 Ry xc contribution = -94.50811844 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 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): 5.052E-02 5.052E-02 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 5.052E-02 5.052E-02 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 0.00 -0.00 584.49 -0.00 0.00 -0.00 584.49 nonloc. stress (kbar) 224.62 0.00 0.00 0.00 224.62 0.00 0.00 0.00 224.62 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 -0.00 0.00 10930.14 0.00 -0.00 0.00 10930.14 corecor stress (kbar) -16495.69 -0.00 -0.00 -0.00 -16495.69 -0.00 -0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 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 = -302.2856427516 Ry Begin final coordinates new unit-cell volume = 478.36777 a.u.^3 ( 70.88679 Ang^3 ) CELL_PARAMETERS (angstrom) 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 0.000000000 0.000000000 0.000000000 4.138615719 ATOMIC_POSITIONS (angstrom) Cs 0.000000000 0.000000000 0.000000000 Ta 2.069307860 2.069307860 2.069307860 O 2.069307860 2.069307860 0.000000000 O 2.069307860 0.000000000 2.069307860 O 0.000000000 2.069307860 2.069307860 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 2933 1177 349 118721 30047 4945 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.8209 a.u. unit-cell volume = 478.3678 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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 PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.820850 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 Cs read from file: ./pseudo/cs_pbe_v1.uspp.F.UPF MD5 check sum: 3476d69cb178dfad3ffaa59df4e07ca4 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 905 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for O read from file: ./pseudo/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Ta read from file: ./pseudo/ta_pbe_v1.uspp.F.UPF MD5 check sum: f8bbe9446314a3b8ea5d9f3e3836c939 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 1.300 1.300 atomic species valence mass pseudopotential Cs 9.00 132.90545 Cs( 1.00) O 6.00 15.99940 O ( 1.00) Ta 13.00 180.94788 Ta( 1.00) Starting magnetic structure atomic species magnetization Cs 0.500 O 0.500 Ta 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ta tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 40 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 32) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 33) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 34) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 35) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 36) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 37) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 38) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 39) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.80 Mb ( 3840, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 82, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.051843 Check: negative starting charge=(component2): -0.042821 starting charge 39.95950, renormalised to 40.00000 negative rho (up, down): 5.190E-02 4.286E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 217.7 secs per-process dynamical memory: 101.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.6 negative rho (up, down): 5.061E-02 4.730E-02 Magnetic moment per site: atom: 1 charge: 6.3828 magn: 0.9706 constr: 0.0000 atom: 2 charge: 7.8690 magn: 0.1668 constr: 0.0000 atom: 3 charge: 5.9211 magn: 0.9519 constr: 0.0000 atom: 4 charge: 5.9211 magn: 0.9519 constr: 0.0000 atom: 5 charge: 5.9211 magn: 0.9519 constr: 0.0000 total cpu time spent up to now is 230.3 secs total energy = -301.35258924 Ry Harris-Foulkes estimate = -301.72080159 Ry estimated scf accuracy < 2.13425107 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.77 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 3.6 negative rho (up, down): 5.089E-02 4.834E-02 Magnetic moment per site: atom: 1 charge: 6.4151 magn: 0.7573 constr: 0.0000 atom: 2 charge: 8.4060 magn: 0.1042 constr: 0.0000 atom: 3 charge: 5.5569 magn: 0.8437 constr: 0.0000 atom: 4 charge: 5.5569 magn: 0.8437 constr: 0.0000 atom: 5 charge: 5.5569 magn: 0.8437 constr: 0.0000 total cpu time spent up to now is 240.8 secs total energy = -300.62591762 Ry Harris-Foulkes estimate = -303.37217743 Ry estimated scf accuracy < 7.48078047 Ry total magnetization = 1.52 Bohr mag/cell absolute magnetization = 1.93 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 3.0 negative rho (up, down): 5.029E-02 4.950E-02 Magnetic moment per site: atom: 1 charge: 6.4880 magn: 0.1809 constr: 0.0000 atom: 2 charge: 8.2105 magn: -0.0403 constr: 0.0000 atom: 3 charge: 5.6136 magn: 0.3448 constr: 0.0000 atom: 4 charge: 5.6136 magn: 0.3448 constr: 0.0000 atom: 5 charge: 5.6136 magn: 0.3448 constr: 0.0000 total cpu time spent up to now is 251.1 secs total energy = -302.25015616 Ry Harris-Foulkes estimate = -302.29731297 Ry estimated scf accuracy < 0.36662666 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 = 9.17E-04, avg # of iterations = 2.0 negative rho (up, down): 5.040E-02 5.047E-02 Magnetic moment per site: atom: 1 charge: 6.4691 magn: -0.0639 constr: 0.0000 atom: 2 charge: 8.1452 magn: -0.0761 constr: 0.0000 atom: 3 charge: 5.6615 magn: 0.0626 constr: 0.0000 atom: 4 charge: 5.6615 magn: 0.0626 constr: 0.0000 atom: 5 charge: 5.6615 magn: 0.0626 constr: 0.0000 total cpu time spent up to now is 261.2 secs total energy = -302.27117793 Ry Harris-Foulkes estimate = -302.28239514 Ry estimated scf accuracy < 0.05870901 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.0 negative rho (up, down): 5.054E-02 5.058E-02 Magnetic moment per site: atom: 1 charge: 6.4670 magn: -0.0220 constr: 0.0000 atom: 2 charge: 8.1431 magn: -0.0246 constr: 0.0000 atom: 3 charge: 5.6598 magn: 0.0055 constr: 0.0000 atom: 4 charge: 5.6598 magn: 0.0055 constr: 0.0000 atom: 5 charge: 5.6598 magn: 0.0055 constr: 0.0000 total cpu time spent up to now is 271.5 secs total energy = -302.28490919 Ry Harris-Foulkes estimate = -302.28455672 Ry estimated scf accuracy < 0.00136905 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.19 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 3.4 negative rho (up, down): 5.053E-02 5.053E-02 Magnetic moment per site: atom: 1 charge: 6.4685 magn: -0.0052 constr: 0.0000 atom: 2 charge: 8.1488 magn: -0.0104 constr: 0.0000 atom: 3 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 4 charge: 5.6589 magn: 0.0072 constr: 0.0000 atom: 5 charge: 5.6589 magn: 0.0072 constr: 0.0000 total cpu time spent up to now is 282.2 secs total energy = -302.28559324 Ry Harris-Foulkes estimate = -302.28557532 Ry estimated scf accuracy < 0.00010869 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 2.4 negative rho (up, down): 5.053E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4677 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1477 magn: -0.0016 constr: 0.0000 atom: 3 charge: 5.6587 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6587 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6587 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 292.5 secs total energy = -302.28563231 Ry Harris-Foulkes estimate = -302.28562249 Ry estimated scf accuracy < 0.00000891 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.0 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0001 constr: 0.0000 atom: 2 charge: 8.1480 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 303.0 secs total energy = -302.28564254 Ry Harris-Foulkes estimate = -302.28564236 Ry estimated scf accuracy < 0.00000119 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 = 2.98E-09, avg # of iterations = 2.2 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 313.4 secs total energy = -302.28564269 Ry Harris-Foulkes estimate = -302.28564279 Ry estimated scf accuracy < 0.00000022 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 = 5.52E-10, avg # of iterations = 2.5 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: 0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 323.6 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 4.4E-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 = 1.10E-11, avg # of iterations = 3.5 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 334.2 secs total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 6.3E-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 = 1.58E-12, avg # of iterations = 2.8 negative rho (up, down): 5.052E-02 5.052E-02 Magnetic moment per site: atom: 1 charge: 6.4679 magn: -0.0000 constr: 0.0000 atom: 2 charge: 8.1483 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6586 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6586 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 344.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3065 7.3065 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9496 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8339 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1538 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5626 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0665 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6063 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6335 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9601 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7008 9.0014 9.3417 13.5873 13.6467 14.2153 17.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9856 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0006 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2891 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1319 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9839 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -58.5815 -24.9507 -24.9507 -24.9507 -9.2716 -6.9394 -6.9394 -6.7280 3.9596 3.9596 3.9596 7.7526 7.7526 7.7526 8.4889 8.4889 8.4889 9.4798 9.4798 9.4798 11.3873 11.3873 11.3873 15.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3779 PWs) bands (ev): -58.5815 -24.9634 -24.9502 -24.9502 -9.1549 -6.9649 -6.9349 -6.6735 4.0210 4.0210 4.0370 6.8862 7.6553 7.6553 8.2244 8.2244 8.3683 9.0092 9.2515 9.2515 11.4192 12.0839 12.0839 15.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5815 -24.9886 -24.9491 -24.9491 -8.8710 -7.2775 -6.9259 -6.3188 4.1321 4.1523 4.1523 5.5037 7.3066 7.3066 8.0760 8.0760 8.1446 8.2932 8.8467 8.8467 11.4851 13.2796 13.2796 15.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -25.0011 -24.9486 -24.9486 -8.6771 -7.4959 -6.9214 -6.1099 4.0261 4.2230 4.2230 5.0660 7.1208 7.1208 7.9649 8.0401 8.0912 8.0912 8.6304 8.6304 11.5191 13.8685 13.8685 15.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5815 -24.9629 -24.9627 -24.9497 -9.0475 -6.9903 -6.8104 -6.7200 3.9110 4.0963 4.1971 6.7315 6.8604 7.6306 7.8657 7.9188 8.4096 8.5678 8.9800 9.4048 12.0412 12.1726 12.5340 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -58.5814 -24.9880 -24.9617 -24.9486 -8.7919 -7.2048 -6.8338 -6.3839 3.9364 4.2220 4.2620 5.3612 6.6247 7.2717 7.2913 7.7778 8.2215 8.5175 8.5611 9.2132 12.1537 13.2955 13.5189 15.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5814 -25.0005 -24.9612 -24.9481 -8.6255 -7.3786 -6.8396 -6.1731 3.9972 4.0842 4.3542 4.8259 6.5627 6.9419 7.0852 7.8200 8.2686 8.3483 8.5630 8.9506 12.1828 13.8747 14.0664 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -58.5814 -24.9869 -24.9867 -24.9476 -8.6154 -7.1838 -6.5336 -6.4918 3.8152 4.0948 4.5211 5.0391 5.3382 6.4226 7.1718 7.3267 8.0282 8.5726 8.9201 9.4610 13.2695 13.3712 14.1751 15.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -58.5814 -24.9993 -24.9862 -24.9471 -8.5129 -7.2165 -6.5705 -6.3096 3.8850 3.8920 4.4998 4.6816 5.1800 6.0743 6.9699 7.2318 7.8324 8.9309 9.0066 9.3937 13.3348 13.8882 14.6062 15.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3724 PWs) bands (ev): -58.5813 -24.9986 -24.9986 -24.9466 -8.4508 -7.1670 -6.3841 -6.3841 3.8183 3.8183 4.3036 4.6149 4.9057 5.7352 6.8855 6.8855 7.7013 9.2632 9.2632 9.4248 13.8953 13.8953 14.9609 15.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3761 PWs) bands (ev): -58.5815 -24.9625 -24.9622 -24.9622 -8.9492 -6.8406 -6.8037 -6.8037 3.8712 3.8712 4.4998 6.6336 6.7743 6.7743 7.7274 7.8001 7.8001 8.7109 9.1995 9.1995 12.5188 12.6009 12.6009 16.5793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -58.5814 -24.9874 -24.9613 -24.9611 -8.7210 -7.0799 -6.7901 -6.4313 3.7798 3.8363 4.6186 5.2657 6.4917 6.6297 6.9967 7.8139 7.8380 8.7254 8.7939 9.1479 12.6464 13.5395 13.5667 16.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3746 PWs) bands (ev): -58.5814 -24.9999 -24.9608 -24.9606 -8.5790 -7.2341 -6.7833 -6.2178 3.7288 3.8885 4.5292 4.6380 6.5224 6.5776 6.5991 7.9784 7.9812 8.4872 8.7089 8.9744 12.6831 14.0787 14.0957 16.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -58.5814 -24.9863 -24.9861 -24.9602 -8.5661 -7.0039 -6.5218 -6.5137 3.5773 3.5899 4.5122 5.0254 5.2913 6.3738 6.8439 7.4867 7.9763 8.7009 9.0014 9.3417 13.5872 13.6467 14.2153 17.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -58.5813 -24.9987 -24.9857 -24.9596 -8.4789 -7.0295 -6.5530 -6.3156 3.4670 3.6026 4.2421 4.4606 5.1750 6.4931 6.6659 7.5974 7.7355 8.9249 9.0128 9.3348 13.6485 14.1304 14.6392 16.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3748 PWs) bands (ev): -58.5813 -24.9981 -24.9981 -24.9591 -8.4246 -6.9750 -6.3694 -6.3694 3.4575 3.4575 3.9377 4.3081 4.6182 6.7343 6.7742 7.3636 7.3636 9.2169 9.2169 9.4310 14.1523 14.1523 15.0005 16.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3734 PWs) bands (ev): -58.5813 -24.9853 -24.9850 -24.9850 -8.4628 -6.6754 -6.4979 -6.4979 3.1727 3.1727 3.8594 4.9574 5.2524 5.2524 7.1051 7.9542 7.9542 9.1264 9.1264 9.1897 14.2890 14.2942 14.2942 18.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -58.5813 -24.9975 -24.9846 -24.9844 -8.4080 -6.6530 -6.4857 -6.3305 2.9962 3.1213 3.4552 4.4270 5.1224 5.2440 7.3147 8.0060 8.1318 9.0378 9.2680 9.2860 14.3305 14.6900 14.7173 18.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -58.5813 -24.9969 -24.9969 -24.9840 -8.3711 -6.5558 -6.3395 -6.3395 2.9197 2.9197 3.0314 4.2916 4.6248 5.1987 7.8170 8.0347 8.0347 9.2799 9.2799 9.4434 14.7344 14.7344 15.0765 17.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3840 PWs) bands (ev): -58.5813 -24.9963 -24.9963 -24.9963 -8.3437 -6.3243 -6.3243 -6.3243 2.7004 2.7004 2.7004 4.1781 4.6282 4.6282 8.2129 8.2129 8.2129 9.4496 9.4496 9.4496 15.1128 15.1128 15.1128 17.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.4551 ev ! total energy = -302.28564275 Ry Harris-Foulkes estimate = -302.28564275 Ry estimated scf accuracy < 4.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -61.62244288 Ry hartree contribution = 53.67785328 Ry xc contribution = -94.50811880 Ry ewald contribution = -199.83293435 Ry smearing contrib. (-TS) = -0.00000001 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): 5.052E-02 5.052E-02 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 5.052E-02 5.052E-02 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 19738.03 0.00 0.00 0.00 19738.03 0.00 0.00 0.00 19738.03 local stress (kbar) 584.49 -0.00 0.00 -0.00 584.49 -0.00 0.00 -0.00 584.49 nonloc. stress (kbar) 224.62 0.00 0.00 0.00 224.62 0.00 0.00 0.00 224.62 hartree stress (kbar) 5502.24 -0.00 -0.00 -0.00 5502.24 0.00 -0.00 0.00 5502.24 exc-cor stress (kbar) 10930.14 0.00 -0.00 0.00 10930.14 -0.00 -0.00 -0.00 10930.14 corecor stress (kbar) -16495.69 0.00 0.00 0.00 -16495.69 -0.00 0.00 -0.00 -16495.69 ewald stress (kbar) -20483.85 -0.00 -0.00 -0.00 -20483.85 0.00 -0.00 0.00 -20483.85 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 : 24.17s CPU 24.42s WALL ( 2 calls) electrons : 248.89s CPU 251.43s WALL ( 2 calls) forces : 31.85s CPU 32.09s WALL ( 2 calls) stress : 81.95s CPU 82.80s WALL ( 2 calls) Called by init_run: wfcinit : 1.42s CPU 1.43s WALL ( 2 calls) potinit : 3.50s CPU 3.56s WALL ( 2 calls) Called by electrons: c_bands : 36.97s CPU 37.21s WALL ( 24 calls) sum_band : 101.95s CPU 103.01s WALL ( 24 calls) v_of_rho : 12.84s CPU 12.94s WALL ( 26 calls) v_h : 0.44s CPU 0.44s WALL ( 26 calls) v_xc : 14.08s CPU 14.25s WALL ( 30 calls) newd : 102.89s CPU 103.92s WALL ( 26 calls) mix_rho : 1.77s CPU 1.79s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.10s WALL ( 270 calls) cegterg : 31.71s CPU 31.89s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.01s WALL ( 120 calls) addusdens : 91.98s CPU 92.99s WALL ( 24 calls) Called by *egterg: h_psi : 26.34s CPU 26.50s WALL ( 529 calls) s_psi : 1.46s CPU 1.46s WALL ( 529 calls) g_psi : 0.18s CPU 0.21s WALL ( 399 calls) cdiaghg : 0.63s CPU 0.65s WALL ( 519 calls) cegterg:over : 1.29s CPU 1.29s WALL ( 399 calls) cegterg:upda : 1.10s CPU 1.09s WALL ( 399 calls) cegterg:last : 0.41s CPU 0.44s WALL ( 125 calls) Called by h_psi: h_psi:vloc : 23.21s CPU 23.39s WALL ( 529 calls) h_psi:vnl : 2.96s CPU 2.95s WALL ( 529 calls) add_vuspsi : 1.59s CPU 1.56s WALL ( 529 calls) General routines calbec : 1.87s CPU 1.91s WALL ( 669 calls) fft : 6.98s CPU 7.01s WALL ( 874 calls) ffts : 0.14s CPU 0.15s WALL ( 100 calls) fftw : 21.92s CPU 21.96s WALL ( 19380 calls) interpolate : 1.21s CPU 1.24s WALL ( 100 calls) Parallel routines fft_scatter : 4.50s CPU 4.54s WALL ( 20354 calls) PWSCF : 6m27.43s CPU 6m33.98s WALL This run was terminated on: 20:24:45 28Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2921476 resources: utime ~3123s, stime ~20s, Rss ~289984, inblocks ~247634, outblocks ~231175 ; . 191 aiida/nodes/9e/0d/27bd-6138-4ebd-8b76-e3b60ebdd06e/path/data-file.xml 25066d4eff0ba4fae1898d2050e5ad55 e1e1108f9aa0839644e6bac9b3c2dd1bc3a58988 ? ? ;
T T F F None free 7.820850279110468E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.820850279110468E+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 Cs 1.329054519000000E+002 cs_pbe_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbe_v1.2.uspp.F.UPF Ta 1.809478800000000E+002 ta_pbe_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 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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 3840 F 118721 30047 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 PBE PBE T 0 1.000000000000000E-002 F F 20 0 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1.388888888888888E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 3.703703703703703E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 3.703703703703703E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 4.629629629629629E-003 3840 3743 3779 3755 3764 3757 3757 3760 3764 3742 3724 3761 3755 3746 3762 3750 3748 3734 3754 3760 3840 ; . 192 aiida/nodes/a0/ . . ? ? . . 193 aiida/nodes/a0/27/ . . ? ? . . 194 aiida/nodes/a0/27/9a8b-1e02-4900-8852-781eb94dcce0/ . . ? ? . . 195 aiida/nodes/a0/27/9a8b-1e02-4900-8852-781eb94dcce0/path/ . . ? ? . . 196 aiida/nodes/b4/ . . ? ? . . 197 aiida/nodes/b4/59/ . . ? ? . . 198 aiida/nodes/b4/59/35df-80c1-41b6-bedd-82fd367ac111/ . . ? ? . . 199 aiida/nodes/b4/59/35df-80c1-41b6-bedd-82fd367ac111/path/ . . ? ? . . 200 aiida/nodes/b6/ . . ? ? . . 201 aiida/nodes/b6/11/ . . ? ? . . 202 aiida/nodes/b6/11/b9b8-e59b-443d-a209-e7299816c27c/ . . ? ? . . 203 aiida/nodes/b6/11/b9b8-e59b-443d-a209-e7299816c27c/path/ . . ? ? . . 204 aiida/nodes/bf/ . . ? ? . . 205 aiida/nodes/bf/70/ . . ? ? . . 206 aiida/nodes/bf/70/b438-184c-493e-9a2c-2eaaabcd0c22/ . . ? ? . . 207 aiida/nodes/bf/70/b438-184c-493e-9a2c-2eaaabcd0c22/path/ . . ? ? . . 208 aiida/nodes/c5/ . . ? ? . . 209 aiida/nodes/c5/af/ . . ? ? . . 210 aiida/nodes/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/ . . ? ? . . 211 aiida/nodes/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/ . . ? ? . . 212 aiida/nodes/c5/af/013f-6c61-4fdd-84b8-e9681bf3308b/path/o_pbe_v1.2.uspp.F.UPF 734c27235a0248c51dbae37a1fbe46ec 8d622c1b37aa7f26782fee1c97eeb24692151964 ? ? ; 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 -1.75764509000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66426119100 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 6.00000000000 Z valence -31.78877677520 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 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1.04182168965E-03 1.08866110338E-03 1.13727296409E-03 1.18769113637E-03 1.23994623710E-03 1.29406501839E-03 1.35006971859E-03 1.40797733961E-03 1.46779881172E-03 1.52953815349E-03 1.59319138399E-03 1.65874555340E-03 1.72617744961E-03 1.79545231117E-03 1.86652237597E-03 1.93932527053E-03 2.01378225272E-03 2.08979631691E-03 2.16725004223E-03 2.24600333592E-03 2.32589085458E-03 2.40671930634E-03 2.48826438998E-03 2.57026754560E-03 2.65243234256E-03 2.73442060297E-03 2.81584813775E-03 2.89628012949E-03 2.97522608956E-03 3.05213447025E-03 3.12638658934E-03 3.19729039111E-03 3.26407333605E-03 3.32587490738E-03 3.38173846310E-03 3.43060235101E-03 3.47129042177E-03 3.50250167723E-03 3.52279917678E-03 3.53059805425E-03 3.52415257713E-03 3.50154230123E-03 3.46065710097E-03 3.39918112990E-03 3.31457562838E-03 3.20406044802E-03 3.06459428801E-03 2.89285359664E-03 2.68520991344E-03 2.43770588739E-03 2.14602943664E-03 1.80548656447E-03 1.41097221998E-03 9.56939491479E-04 4.37366956172E-04 -1.54275895424E-04 -8.25065089604E-04 -1.58266061777E-03 -2.43534684638E-03 -3.39207486548E-03 -4.46250685468E-03 -5.65706235488E-03 -6.98696637859E-03 -8.46429939991E-03 -1.01020488464E-02 -1.19141622579E-02 -1.39156016086E-02 -1.61223987643E-02 -1.85517115082E-02 -2.12218802263E-02 -2.41524840483E-02 -2.73643967713E-02 -3.08798412437E-02 -3.47224419304E-02 -3.89172745085E-02 -4.34909118443E-02 -4.84714648889E-02 -5.38886175839E-02 -5.97736541533E-02 -6.61594771585E-02 -7.30806147917E-02 -8.05732149564E-02 -8.86750245437E-02 -9.74253506912E-02 -1.06865002096E-01 -1.17036206806E-01 -1.27982503644E-01 -1.39748603661E-01 -1.52380217566E-01 -1.65923845959E-01 -1.80426526603E-01 -1.95935535813E-01 -2.12498037948E-01 -2.30160678693E-01 -2.48969116798E-01 -2.68967489179E-01 -2.90197804349E-01 -3.12699258701E-01 -3.36507471632E-01 -3.61653634297E-01 -3.88163568677E-01 -4.16056694012E-01 -4.45344898176E-01 -4.76031314169E-01 -5.08109002130E-01 -5.41559540785E-01 -5.76351533779E-01 -6.12439040042E-01 -6.49759940495E-01 -6.88234258642E-01 -7.27762455510E-01 -7.68223727931E-01 -8.09474342685E-01 -8.51346048200E-01 -8.93644612405E-01 -9.36148544471E-01 -9.78608067162E-01 -1.02074441676E+00 -1.06224955760E+00 -1.10278640835E+00 -1.14198968818E+00 -1.17946749908E+00 -1.21480377027E+00 -1.24756169528E+00 -1.27728829669E+00 -1.30352025151E+00 -1.32579110456E+00 -1.34363998289E+00 -1.35662190221E+00 -1.36431972298E+00 -1.36635776482E+00 -1.36241702752E+00 -1.35225188168E+00 -1.33570798998E+00 -1.31274109085E+00 -1.28343612145E+00 -1.24802597293E+00 -1.20690895896E+00 -1.16066383745E+00 -1.11006096232E+00 -1.05606785911E+00 -9.99847234613E-01 -9.42745154861E-01 -8.86266894109E-01 -8.32037796465E-01 -7.81746457229E-01 -7.37067679872E-01 -6.99563081571E-01 -6.70558000981E-01 -6.50994626330E-01 -6.41263152628E-01 -6.41015441391E-01 -6.48969267611E-01 -6.62715945759E-01 -6.78550057631E-01 -6.91347204452E-01 -6.94524083395E-01 -6.80124400303E-01 -6.39083461909E-01 -5.61732382152E-01 -4.38607457811E-01 -2.61627750513E-01 -2.56886531832E-02 2.69317346839E-01 6.16112008118E-01 9.97457085066E-01 1.38377902462E+00 1.73169687893E+00 1.98464908648E+00 2.07755449652E+00 1.94853449975E+00 1.56234656911E+00 9.52235707794E-01 2.92627330908E-01 -4.21249048137E-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 6.19112252363E-01 1 2 -9.33036934313E-01 2 2 -1.55260179791E+00 3 3 1.13153037581E+01 3 4 -1.51114788996E+01 4 4 1.95582363256E+01 5 5 3.51645904043E+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)) -2.67057092879E-01 Q_int 0.00000000000E+00 -3.10813206843E-10 -1.26459531562E-09 -2.89432297608E-09 -5.23429459007E-09 -8.32017904241E-09 -1.21890661659E-08 -1.68795190011E-08 -2.24316279142E-08 -2.88870666372E-08 -3.62891502982E-08 -4.46828955112E-08 -5.41150825977E-08 -6.46343200143E-08 -7.62911110631E-08 -8.91379229660E-08 -1.03229258383E-07 -1.18621729465E-07 -1.35374134518E-07 -1.53547537390E-07 -1.73205349652E-07 -1.94413415687E-07 -2.17240100786E-07 -2.41756382350E-07 -2.68035944308E-07 -2.96155274869E-07 -3.26193767721E-07 -3.58233826790E-07 -3.92360974693E-07 -4.28663965013E-07 -4.67234898521E-07 -5.08169343491E-07 -5.51566460243E-07 -5.97529130072E-07 -6.46164088700E-07 -6.97582064430E-07 -7.51897921136E-07 -8.09230806292E-07 -8.69704304185E-07 -9.33446594511E-07 -1.00059061653E-06 -1.07127423899E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 213 aiida/nodes/db/ . . ? ? . . 214 aiida/nodes/db/5a/ . . ? ? . . 215 aiida/nodes/db/5a/b849-21eb-479a-95c4-27f9a9699478/ . . ? ? . . 216 aiida/nodes/db/5a/b849-21eb-479a-95c4-27f9a9699478/path/ . . ? ? . . 217 aiida/nodes/e7/ . . ? ? . . 218 aiida/nodes/e7/8e/ . . ? ? . . 219 aiida/nodes/e7/8e/3015-8c6e-46bd-8841-7bb1239a55eb/ . . ? ? . . 220 aiida/nodes/e7/8e/3015-8c6e-46bd-8841-7bb1239a55eb/path/ . . ? ? . . 221 aiida/nodes/ec/ . . ? ? . . 222 aiida/nodes/ec/fb/ . . ? ? . . 223 aiida/nodes/ec/fb/8e7d-3992-4c48-9f3d-7ceaffe769fb/ . . ? ? . . 224 aiida/nodes/ec/fb/8e7d-3992-4c48-9f3d-7ceaffe769fb/path/ . . ? ? . . 225 aiida/nodes/f4/ . . ? ? . . 226 aiida/nodes/f4/13/ . . ? ? . . 227 aiida/nodes/f4/13/4495-a5a1-4ffd-aa1b-9c6c90e0f156/ . . ? ? . . 228 aiida/nodes/f4/13/4495-a5a1-4ffd-aa1b-9c6c90e0f156/path/ . . ? ? . . 229 aiida/nodes/f4/13/4495-a5a1-4ffd-aa1b-9c6c90e0f156/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ? ;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 260 aiida/nodes/fb/54/f171-e75b-4b1d-8d4f-8e909ea7f5bb/raw_input/aiida.in ee99c0118e2d68e21a763478c4fcd3f3 8aa58eb7b8df5259b05d2ef048178ddc056994a3 ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 6840 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 Cs 132.9054519 cs_pbe_v1.uspp.F.UPF O 15.9994 o_pbe_v1.2.uspp.F.UPF Ta 180.94788 ta_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Cs 0.0000000000 0.0000000000 0.0000000000 Ta 2.0693078598 2.0693078598 2.0693078598 O 2.0693078598 2.0693078598 0.0000000000 O 2.0693078598 0.0000000000 2.0693078598 O 0.0000000000 2.0693078598 2.0693078598 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 0.0000000000 0.0000000000 0.0000000000 4.1386157195 ; . 261 aiida/nodes/fb/54/f171-e75b-4b1d-8d4f-8e909ea7f5bb/raw_input/out/ . . ? ? . . 262 aiida/nodes/fb/54/f171-e75b-4b1d-8d4f-8e909ea7f5bb/raw_input/pseudo/ . . ? ? . . 263 aiida/nodes/fb/a8/ . . ? ? . . 264 aiida/nodes/fb/a8/43ee-0d85-42cc-a3c7-c4a773724edf/ . . ? ? . . 265 aiida/nodes/fb/a8/43ee-0d85-42cc-a3c7-c4a773724edf/path/ . . ? ? . . loop_ _dft_pseudopotential_atom_type _dft_pseudopotential_type _dft_pseudopotential_type_other_name Cs ? ? O ? ? Ta ? ?