#------------------------------------------------------------------------------ #$Date: 2016-11-21 13:05:34 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1666 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000016.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_10000016 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 'Co O3 Sr' _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 3.77181947215 _cell_length_b 3.77181947215 _cell_length_c 3.77181947215 _cod_data_source_file deposit.cif _cod_data_source_block 0 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 388.09 _tcod_database_code 10000016 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -6329.98255454 _dft_1e_energy -3474.91382701 _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 45.0 _dft_correlation_energy -981.328834527 _dft_ewald_energy -3964.74547383 _dft_fermi_energy 11.2285358773 _dft_hartree_energy 2091.14942565 _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 Sr1 0.0 0.0 0.0 Sr Co1 0.5 0.5 0.5 Co 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 0.008 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.008 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' 245722b5-1401-483f-bafe-5807bc6c9814 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 9399a129-049c-4780-8b74-805e8f984a57 ; ; ; ; ; ; 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 e5bb656f2e09cb256a1dba3dae1e298e 4b1275a60b4f925d3a8bf97c4268f8c329c742bb ? 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/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/path/co_pbesol_v1.2.uspp.F.UPF", "./pseudo/co_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "245722b5-1401-483f-bafe-5807bc6c9814"}' . 3 0/.aiida/job_tmpl.json a55c2518856fdea6099529b4ab2724aa 92c3163fdb3de57cdad6528017c52aa70dfaf350 ? input '{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-33978", "stdin_name": null}' . 4 0/_aiidasubmit.sh fc80d8ed982f1157d7713e5df5afe783 85f85268620f50b68ecfcc240b2149fc86cf0dca ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-33978" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=00:30:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 5 0/aiida.in 839e2aee5c8a8daa8f3c7bc1a13b1f25 dd7bd691a976d2e2c509dffc2d961779ab1e5253 ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 5.0000000000d-01 starting_magnetization(2) = 5.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Co 58.933195 co_pbesol_v1.2.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Co 2.0000000000 2.0000000000 2.0000000000 O 2.0000000000 2.0000000000 0.0000000000 O 2.0000000000 0.0000000000 2.0000000000 O 0.0000000000 2.0000000000 2.0000000000 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.0000000000 0.0000000000 0.0000000000 0.0000000000 4.0000000000 0.0000000000 0.0000000000 0.0000000000 4.0000000000 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out 10959fe1c25a444f361152260125e925 36884c4bbd0964402852888f44b030bf90833c6c ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:29:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2733 1093 325 107207 27201 4385 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5590 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.5590 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.2048 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 431.8934 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.558905 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 Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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: 107207 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27201 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 3448, 28) NL pseudopotentials 3.95 Mb ( 3448, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.82 Mb ( 107207) G-vector shells 0.82 Mb ( 107207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.89 Mb ( 3448, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035047 Check: negative starting charge=(component2): -0.028707 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.587E-02 2.938E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 88.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.289E-02 3.096E-02 Magnetic moment per site: atom: 1 charge: 7.6720 magn: 0.2048 constr: 0.0000 atom: 2 charge: 13.1148 magn: 5.0725 constr: 0.0000 atom: 3 charge: 5.7555 magn: 0.9935 constr: 0.0000 atom: 4 charge: 5.7555 magn: 0.9935 constr: 0.0000 atom: 5 charge: 5.7555 magn: 0.9935 constr: 0.0000 total cpu time spent up to now is 20.8 secs total energy = -462.10490146 Ry Harris-Foulkes estimate = -465.31358365 Ry estimated scf accuracy < 5.81750355 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.97 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.301E-02 3.145E-02 Magnetic moment per site: atom: 1 charge: 7.6884 magn: 0.1665 constr: 0.0000 atom: 2 charge: 14.1075 magn: 4.1095 constr: 0.0000 atom: 3 charge: 5.3715 magn: 0.9180 constr: 0.0000 atom: 4 charge: 5.3715 magn: 0.9180 constr: 0.0000 atom: 5 charge: 5.3715 magn: 0.9180 constr: 0.0000 total cpu time spent up to now is 28.5 secs total energy = -462.62973908 Ry Harris-Foulkes estimate = -472.79510199 Ry estimated scf accuracy < 32.69791038 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 3.327E-02 3.293E-02 Magnetic moment per site: atom: 1 charge: 7.6915 magn: 0.0031 constr: 0.0000 atom: 2 charge: 14.1110 magn: 3.0788 constr: 0.0000 atom: 3 charge: 5.3100 magn: 0.5702 constr: 0.0000 atom: 4 charge: 5.3100 magn: 0.5702 constr: 0.0000 atom: 5 charge: 5.3100 magn: 0.5702 constr: 0.0000 total cpu time spent up to now is 35.9 secs total energy = -465.14049570 Ry Harris-Foulkes estimate = -465.10610456 Ry estimated scf accuracy < 0.11843677 Ry total magnetization = 4.57 Bohr mag/cell absolute magnetization = 4.76 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 3.1 negative rho (up, down): 3.315E-02 3.301E-02 Magnetic moment per site: atom: 1 charge: 7.6582 magn: -0.0151 constr: 0.0000 atom: 2 charge: 14.1668 magn: 2.7528 constr: 0.0000 atom: 3 charge: 5.3466 magn: 0.4748 constr: 0.0000 atom: 4 charge: 5.3466 magn: 0.4748 constr: 0.0000 atom: 5 charge: 5.3466 magn: 0.4748 constr: 0.0000 total cpu time spent up to now is 43.5 secs total energy = -465.17027952 Ry Harris-Foulkes estimate = -465.19193997 Ry estimated scf accuracy < 0.10267443 Ry total magnetization = 3.82 Bohr mag/cell absolute magnetization = 3.92 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.0 negative rho (up, down): 3.308E-02 3.308E-02 Magnetic moment per site: atom: 1 charge: 7.6512 magn: -0.0216 constr: 0.0000 atom: 2 charge: 14.1305 magn: 2.4942 constr: 0.0000 atom: 3 charge: 5.3547 magn: 0.3296 constr: 0.0000 atom: 4 charge: 5.3547 magn: 0.3296 constr: 0.0000 atom: 5 charge: 5.3547 magn: 0.3296 constr: 0.0000 total cpu time spent up to now is 50.8 secs total energy = -465.18275319 Ry Harris-Foulkes estimate = -465.18695562 Ry estimated scf accuracy < 0.03267539 Ry total magnetization = 3.62 Bohr mag/cell absolute magnetization = 3.72 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 1.9 negative rho (up, down): 3.304E-02 3.308E-02 Magnetic moment per site: atom: 1 charge: 7.6454 magn: -0.0165 constr: 0.0000 atom: 2 charge: 14.1910 magn: 2.2001 constr: 0.0000 atom: 3 charge: 5.3428 magn: 0.2600 constr: 0.0000 atom: 4 charge: 5.3428 magn: 0.2600 constr: 0.0000 atom: 5 charge: 5.3428 magn: 0.2600 constr: 0.0000 total cpu time spent up to now is 57.9 secs total energy = -465.17928547 Ry Harris-Foulkes estimate = -465.19752484 Ry estimated scf accuracy < 0.12374329 Ry total magnetization = 3.30 Bohr mag/cell absolute magnetization = 3.35 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 2.0 negative rho (up, down): 3.307E-02 3.302E-02 Magnetic moment per site: atom: 1 charge: 7.6544 magn: -0.0008 constr: 0.0000 atom: 2 charge: 14.1674 magn: 2.2276 constr: 0.0000 atom: 3 charge: 5.3447 magn: 0.2592 constr: 0.0000 atom: 4 charge: 5.3447 magn: 0.2592 constr: 0.0000 atom: 5 charge: 5.3447 magn: 0.2592 constr: 0.0000 total cpu time spent up to now is 65.1 secs total energy = -465.19073925 Ry Harris-Foulkes estimate = -465.19517284 Ry estimated scf accuracy < 0.02839487 Ry total magnetization = 3.19 Bohr mag/cell absolute magnetization = 3.24 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 1.1 negative rho (up, down): 3.306E-02 3.299E-02 Magnetic moment per site: atom: 1 charge: 7.6537 magn: 0.0030 constr: 0.0000 atom: 2 charge: 14.1726 magn: 2.2088 constr: 0.0000 atom: 3 charge: 5.3438 magn: 0.2530 constr: 0.0000 atom: 4 charge: 5.3438 magn: 0.2530 constr: 0.0000 atom: 5 charge: 5.3438 magn: 0.2530 constr: 0.0000 total cpu time spent up to now is 72.2 secs total energy = -465.19330770 Ry Harris-Foulkes estimate = -465.19358464 Ry estimated scf accuracy < 0.00278718 Ry total magnetization = 3.15 Bohr mag/cell absolute magnetization = 3.19 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-06, avg # of iterations = 1.1 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6533 magn: 0.0044 constr: 0.0000 atom: 2 charge: 14.1733 magn: 2.2074 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2492 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2492 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2492 constr: 0.0000 total cpu time spent up to now is 79.3 secs total energy = -465.19347618 Ry Harris-Foulkes estimate = -465.19347226 Ry estimated scf accuracy < 0.00001665 Ry total magnetization = 3.15 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.2 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6531 magn: 0.0051 constr: 0.0000 atom: 2 charge: 14.1749 magn: 2.2059 constr: 0.0000 atom: 3 charge: 5.3437 magn: 0.2474 constr: 0.0000 atom: 4 charge: 5.3437 magn: 0.2474 constr: 0.0000 atom: 5 charge: 5.3437 magn: 0.2474 constr: 0.0000 total cpu time spent up to now is 86.9 secs total energy = -465.19347302 Ry Harris-Foulkes estimate = -465.19348401 Ry estimated scf accuracy < 0.00004191 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.1 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0052 constr: 0.0000 atom: 2 charge: 14.1738 magn: 2.2070 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2465 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2465 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2465 constr: 0.0000 total cpu time spent up to now is 94.2 secs total energy = -465.19347749 Ry Harris-Foulkes estimate = -465.19348903 Ry estimated scf accuracy < 0.00010465 Ry total magnetization = 3.15 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.9 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2073 constr: 0.0000 atom: 3 charge: 5.3440 magn: 0.2463 constr: 0.0000 atom: 4 charge: 5.3440 magn: 0.2463 constr: 0.0000 atom: 5 charge: 5.3440 magn: 0.2463 constr: 0.0000 total cpu time spent up to now is 101.3 secs total energy = -465.19348293 Ry Harris-Foulkes estimate = -465.19348293 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 2.9 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2075 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 108.7 secs total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.6 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2076 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 116.1 secs total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 1.4 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2076 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 123.2 secs total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-12, avg # of iterations = 1.1 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2076 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 130.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3889 -24.3973 -9.3263 -8.0182 -8.0182 -6.3851 -6.3851 -6.3851 4.4635 4.4635 4.4635 5.0343 5.0343 5.0343 5.8067 5.8067 6.9839 6.9839 6.9839 7.5267 7.5267 7.5267 13.5168 13.7219 13.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3395 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3889 -24.3932 -9.3097 -8.1139 -8.0107 -6.3743 -6.3743 -6.2602 3.8060 4.4339 4.4339 4.9359 4.9359 5.0380 5.8072 6.0358 6.8037 7.0382 7.0382 7.5164 7.5164 7.6057 14.0504 14.1171 14.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3422 PWs) bands (ev): -89.0827 -52.3891 -52.3888 -52.3888 -24.3850 -9.2992 -8.2343 -7.9955 -6.3526 -6.3526 -6.0586 2.9849 4.3992 4.3992 4.7230 4.7230 5.0453 5.8084 5.8538 6.4809 7.1124 7.1124 7.5327 7.5327 7.9767 14.9014 14.9163 15.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -89.0827 -52.3891 -52.3888 -52.3888 -24.3808 -9.3072 -8.2640 -7.9879 -6.3416 -6.3416 -5.9749 2.6661 4.4111 4.4111 4.5911 4.5911 5.0490 5.6889 5.8093 6.3341 7.1323 7.1323 7.5593 7.5593 8.1676 15.3306 15.3721 17.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9738 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3389 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3888 -24.3892 -9.2728 -8.1689 -8.0429 -6.3636 -6.3047 -6.2312 3.7841 3.8219 4.4027 4.6548 4.8084 5.0912 5.9550 6.2931 6.8199 7.0419 7.0887 7.0950 7.4901 8.1651 14.4102 14.5203 14.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3394 PWs) bands (ev): -89.0827 -52.3890 -52.3889 -52.3888 -24.3812 -9.2141 -8.2967 -8.0347 -6.3420 -6.2876 -6.0902 2.9769 3.8225 4.2408 4.3624 4.6053 5.1267 5.9707 6.2424 6.6552 7.0002 7.1600 7.3784 7.4750 8.6544 15.1077 15.3274 15.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2776 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3386 PWs) bands (ev): -89.0827 -52.3891 -52.3889 -52.3888 -24.3772 -9.1963 -8.3373 -8.0276 -6.3311 -6.2887 -6.0247 2.6528 3.8929 4.0010 4.3740 4.4814 5.1367 5.9983 6.0922 6.5509 7.0155 7.1766 7.4896 7.5664 8.8333 15.5264 15.7943 16.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0642 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3387 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3888 -24.3737 -9.0168 -8.4255 -8.1196 -6.3207 -6.1884 -6.1361 2.8634 3.0847 3.6893 4.3011 4.4263 5.2202 6.1537 6.5189 6.8175 6.8788 7.2436 7.3818 7.5492 9.4988 15.5678 16.0965 16.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3394 PWs) bands (ev): -89.0827 -52.3891 -52.3890 -52.3888 -24.3699 -8.8986 -8.4742 -8.1918 -6.3100 -6.1909 -6.1106 2.5792 3.0306 3.4689 4.2975 4.3231 5.2532 6.3667 6.3887 6.8076 6.8932 7.2627 7.3626 7.7331 9.8273 15.9599 16.1512 16.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3388 PWs) bands (ev): -89.0827 -52.3891 -52.3891 -52.3888 -24.3663 -8.5386 -8.5386 -8.4909 -6.2993 -6.1451 -6.1451 2.4255 2.8098 3.2606 4.2583 4.2583 5.2983 6.5326 6.5326 6.8184 6.8264 7.3046 7.3046 7.8927 10.2431 15.9353 16.2107 17.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3410 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3889 -24.3853 -9.2243 -8.1406 -8.1406 -6.3277 -6.3277 -6.1809 3.7452 3.8289 3.8289 4.6130 4.6130 4.8170 6.4064 6.4064 6.7524 6.9006 6.9006 7.2107 8.1346 8.1346 14.7495 14.7495 14.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3406 PWs) bands (ev): -89.0827 -52.3890 -52.3889 -52.3889 -24.3776 -9.1313 -8.3036 -8.0812 -6.3769 -6.2572 -6.1073 2.9724 3.7906 3.8549 4.2511 4.2981 4.7290 6.3794 6.4486 6.7840 6.8383 7.2075 7.4239 8.0386 8.8044 15.3534 15.4575 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.0853 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3378 PWs) bands (ev): -89.0827 -52.3891 -52.3889 -52.3889 -24.3737 -9.0896 -8.3687 -8.0499 -6.4033 -6.2185 -6.0854 2.6422 3.8846 3.9158 3.9441 4.1492 4.7312 6.2971 6.4441 6.7006 6.8489 7.4242 7.6161 7.9332 9.0405 15.7920 15.8159 16.5215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0047 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3375 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3889 -24.3702 -8.9354 -8.3690 -8.1453 -6.3898 -6.2650 -6.1351 2.8669 3.0890 3.7097 3.9405 4.2361 4.4082 6.5484 6.7908 6.8894 7.0615 7.2245 7.5962 8.2369 9.4858 15.7375 15.8645 16.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9429 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3382 PWs) bands (ev): -89.0827 -52.3891 -52.3890 -52.3889 -24.3666 -8.8058 -8.4361 -8.1705 -6.4109 -6.2095 -6.1963 2.5721 3.0389 3.5484 3.9815 4.0916 4.3671 6.6493 6.7544 6.9085 7.1150 7.3997 7.7572 8.1826 9.8280 15.9591 16.0984 16.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3392 PWs) bands (ev): -89.0827 -52.3891 -52.3891 -52.3888 -24.3630 -8.4716 -8.4716 -8.4276 -6.3733 -6.2444 -6.2444 2.4128 2.8118 3.3840 4.0875 4.0875 4.1580 6.8128 6.8128 6.9114 7.3793 7.3793 7.9093 8.1146 10.2451 15.6980 16.4862 16.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9866 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3380 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3633 -8.7338 -8.2420 -8.2420 -6.4321 -6.4321 -6.2178 2.7754 3.0989 3.0989 3.7883 3.9487 3.9487 6.8794 7.0737 7.0737 7.3576 7.3576 7.6973 9.4467 9.4467 15.5437 15.7986 15.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3390 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3598 -8.5684 -8.3578 -8.1692 -6.5249 -6.3724 -6.3342 2.4878 3.0165 3.1048 3.6599 3.8315 3.9549 6.9722 7.0896 7.1069 7.4412 7.6132 7.8212 9.4168 9.9222 15.5261 15.6280 15.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3376 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3564 -8.3178 -8.3178 -8.2956 -6.5160 -6.4621 -6.4621 2.3033 2.8160 3.0835 3.6155 3.8283 3.8283 7.1029 7.1393 7.1393 7.7091 7.7091 7.9429 9.6207 10.2490 15.2236 15.4209 15.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3448 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3531 -8.2266 -8.2266 -8.2266 -6.5850 -6.5850 -6.5850 2.1269 2.8180 2.8180 3.7234 3.7234 3.7234 7.2103 7.2103 7.2103 7.9599 7.9599 7.9599 10.2509 10.2509 14.9729 14.9729 14.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -86.0099 -49.4418 -49.4418 -49.4418 -24.3915 -8.9213 -7.5496 -7.5496 -6.3774 -6.3774 -6.3774 4.7726 4.7726 4.7726 7.4596 7.4596 7.4596 7.4897 7.4897 7.4897 7.9673 7.9673 7.9673 8.3958 8.3958 13.7436 13.7870 13.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9986 0.7744 0.7744 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3395 PWs) bands (ev): -86.0099 -49.4419 -49.4417 -49.4417 -24.3875 -8.9152 -7.6717 -7.5416 -6.3669 -6.3669 -6.2192 4.4557 4.7929 4.7929 6.7727 6.7727 7.1757 7.2873 7.4673 7.7189 7.7189 8.3350 8.3350 8.3969 9.1521 14.1672 14.2098 14.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8576 0.8576 0.7728 0.0007 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3422 PWs) bands (ev): -86.0099 -49.4420 -49.4417 -49.4417 -24.3794 -8.9308 -7.8044 -7.5255 -6.3457 -6.3457 -5.9870 3.9207 4.8499 4.8499 6.1867 6.1867 6.4069 6.9314 7.4829 7.6177 7.6177 8.3984 8.8380 8.8380 9.8186 15.0256 15.0564 16.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7704 0.0612 0.0612 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -86.0099 -49.4421 -49.4417 -49.4417 -24.3754 -8.9532 -7.8314 -7.5174 -6.3350 -6.3350 -5.8962 3.6893 4.8929 4.8929 5.9470 5.9470 6.1073 6.7719 7.4907 7.5636 7.5636 8.3990 9.0305 9.0305 10.0543 15.4930 15.5122 16.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7694 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3389 PWs) bands (ev): -86.0099 -49.4418 -49.4418 -49.4417 -24.3836 -8.8845 -7.7452 -7.5818 -6.3565 -6.2600 -6.1978 4.2837 4.6547 4.8240 6.1414 6.5799 7.0299 7.1047 7.3166 7.6071 8.2635 8.2685 8.3246 8.7611 9.6065 14.5118 14.5991 14.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9252 0.9215 0.8694 0.1262 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3394 PWs) bands (ev): -86.0099 -49.4420 -49.4418 -49.4417 -24.3757 -8.8442 -7.8904 -7.5716 -6.3355 -6.2502 -6.0226 3.8178 4.6084 4.9084 5.4175 6.1019 6.7029 6.8521 7.2139 7.4866 8.2381 8.6880 8.8039 8.8554 10.2815 15.2378 15.4541 16.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9422 0.2221 0.0858 0.0511 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3386 PWs) bands (ev): -86.0099 -49.4421 -49.4418 -49.4417 -24.3718 -8.8390 -7.9293 -7.5633 -6.3249 -6.2559 -5.9467 3.5963 4.6336 4.9722 5.0994 5.8673 6.5640 6.8018 7.1654 7.3747 8.2145 8.8220 8.9600 8.9954 10.5269 15.6810 15.9340 16.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9551 0.0719 0.0147 0.0091 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3387 PWs) bands (ev): -86.0099 -49.4420 -49.4420 -49.4417 -24.3683 -8.6448 -8.0515 -7.6673 -6.3150 -6.1094 -6.0745 3.4956 4.3265 4.6874 5.0694 5.8891 6.3264 6.7927 7.0516 8.0896 8.7091 8.7405 8.7509 8.9934 11.1085 15.6795 16.2456 16.5383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.1909 0.1497 0.1375 0.0093 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3394 PWs) bands (ev): -86.0099 -49.4421 -49.4420 -49.4417 -24.3646 -8.5302 -8.1025 -7.7508 -6.3046 -6.1186 -6.0282 3.2933 4.2592 4.4077 5.2092 5.7103 6.1424 6.8609 6.9999 8.1770 8.7207 8.8580 8.9353 9.0229 11.4504 16.0998 16.2347 17.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.1749 0.0497 0.0202 0.0061 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3388 PWs) bands (ev): -86.0099 -49.4421 -49.4421 -49.4416 -24.3610 -8.1809 -8.1809 -8.0489 -6.2944 -6.0572 -6.0572 3.0864 4.1521 4.1564 5.5723 5.6330 5.6330 6.9978 6.9978 8.4373 8.8757 8.9095 8.9095 9.0589 11.8650 16.0061 16.3397 17.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7047 0.0409 0.0277 0.0277 0.0035 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3410 PWs) bands (ev): -86.0099 -49.4418 -49.4418 -49.4418 -24.3798 -8.8401 -7.7093 -7.7093 -6.2906 -6.2906 -6.1466 4.1253 4.6749 4.6749 6.1266 6.1266 6.1855 7.4453 7.4453 7.7266 8.1891 8.3376 8.3376 9.5935 9.5935 14.8397 14.8397 15.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.8546 0.8546 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3406 PWs) bands (ev): -86.0099 -49.4420 -49.4418 -49.4418 -24.3721 -8.7602 -7.9010 -7.6315 -6.3579 -6.2095 -6.0486 3.7154 4.5736 4.7296 5.3461 5.6105 6.1629 7.2863 7.3684 7.6508 8.3069 8.6892 8.7581 9.5490 10.4312 15.4706 15.5755 15.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8879 0.2204 0.1294 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3378 PWs) bands (ev): -86.0099 -49.4421 -49.4418 -49.4418 -24.3683 -8.7287 -7.9700 -7.5890 -6.3954 -6.1767 -6.0107 3.5033 4.6056 4.7713 4.9859 5.4030 6.1888 7.1757 7.3450 7.5297 8.3225 8.9048 9.0022 9.5014 10.7215 15.9280 15.9333 16.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8717 0.0293 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3375 PWs) bands (ev): -86.0099 -49.4420 -49.4420 -49.4418 -24.3649 -8.5619 -7.9838 -7.7017 -6.3737 -6.1969 -6.0775 3.3999 4.3354 4.7130 4.8250 5.5358 5.6172 7.3393 7.4884 8.1032 8.6641 8.7711 8.7714 9.8849 11.0981 15.8293 15.9959 16.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.2608 0.1157 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3382 PWs) bands (ev): -86.0099 -49.4421 -49.4420 -49.4418 -24.3613 -8.4327 -8.0570 -7.7271 -6.3999 -6.1483 -6.1227 3.1950 4.2661 4.5257 4.8435 5.3282 5.6079 7.4059 7.4265 8.1967 8.7303 8.8736 8.9653 9.8926 11.4528 16.0505 16.2167 16.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.1624 0.0418 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3392 PWs) bands (ev): -86.0099 -49.4421 -49.4421 -49.4417 -24.3577 -8.1025 -8.1025 -7.9871 -6.3665 -6.1676 -6.1676 2.9821 4.1550 4.3278 4.9780 5.3316 5.3316 7.4719 7.4719 8.4561 8.9228 8.9405 8.9405 9.9160 11.8662 15.7745 16.5995 16.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6702 0.0236 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3380 PWs) bands (ev): -86.0099 -49.4420 -49.4420 -49.4420 -24.3580 -8.3544 -7.8244 -7.8244 -6.3959 -6.3959 -6.1621 3.0868 4.3568 4.3568 4.8271 5.1194 5.1194 7.9096 7.9096 8.2368 8.7760 8.8755 8.8755 11.0675 11.0675 15.6418 15.8921 15.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9429 0.1108 0.0410 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3390 PWs) bands (ev): -86.0100 -49.4421 -49.4420 -49.4420 -24.3545 -8.1788 -7.9622 -7.7257 -6.5145 -6.3193 -6.2852 2.8711 4.2508 4.3707 4.7046 4.9634 5.1273 7.9891 8.0856 8.3035 8.8899 8.9405 9.0124 11.0448 11.5476 15.6220 15.7263 15.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9910 0.8913 0.0348 0.0189 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3376 PWs) bands (ev): -86.0100 -49.4421 -49.4421 -49.4419 -24.3512 -7.9134 -7.9134 -7.8584 -6.5058 -6.4198 -6.4198 2.6496 4.1609 4.3338 4.6664 4.9669 4.9669 8.2010 8.2010 8.4942 9.0219 9.0219 9.0301 11.2550 11.8685 15.3057 15.5162 15.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.5958 0.0062 0.0062 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3448 PWs) bands (ev): -86.0100 -49.4420 -49.4420 -49.4420 -24.3479 -7.7912 -7.7912 -7.7912 -6.5732 -6.5732 -6.5732 2.4267 4.1638 4.1638 4.8333 4.8333 4.8333 8.5135 8.5135 8.5135 9.0916 9.0916 9.0916 11.8697 11.8697 15.0464 15.0464 15.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5564 0.5564 0.5564 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5408 ev ! total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 1.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -280.96106094 Ry hartree contribution = 162.22127679 Ry xc contribution = -71.66396809 Ry ewald contribution = -274.78029935 Ry smearing contrib. (-TS) = -0.00943139 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.305E-02 3.298E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -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): 3.305E-02 3.298E-02 total stress (Ry/bohr**3) (kbar) P= -190.43 -0.00129453 0.00000000 0.00000000 -190.43 0.00 0.00 0.00000000 -0.00129453 0.00000000 0.00 -190.43 0.00 0.00000000 0.00000000 -0.00129453 0.00 0.00 -190.43 kinetic stress (kbar) 24002.78 0.00 0.00 0.00 24002.78 0.00 0.00 0.00 24002.78 local stress (kbar) -15186.03 -0.00 -0.00 -0.00 -15186.03 -0.00 -0.00 -0.00 -15186.03 nonloc. stress (kbar) 10836.19 0.00 0.00 0.00 10836.19 0.00 0.00 0.00 10836.19 hartree stress (kbar) 18417.79 0.00 0.00 0.00 18417.79 0.00 0.00 0.00 18417.79 exc-cor stress (kbar) -2622.76 0.00 0.00 0.00 -2622.76 0.00 0.00 0.00 -2622.76 corecor stress (kbar) -4441.22 0.00 0.00 0.00 -4441.22 -0.00 0.00 -0.00 -4441.22 ewald stress (kbar) -31197.18 0.00 0.00 0.00 -31197.18 0.00 0.00 0.00 -31197.18 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 = -465.1934829694 Ry new trust radius = 0.1345146966 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 391.30348 a.u.^3 ( 57.98519 Ang^3 ) CELL_PARAMETERS (angstrom) 3.870547201 0.000000000 0.000000000 0.000000000 3.870547201 0.000000000 0.000000000 0.000000000 3.870547201 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.935273600 1.935273600 1.935273600 O 1.935273600 1.935273600 0.000000000 O 1.935273600 -0.000000000 1.935273600 O 0.000000000 1.935273600 1.935273600 Writing output data file aiida.save Check: negative starting charge=(component1): -0.063753 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000019 0.000000 Check: negative starting charge=(component1): -0.063755 negative rho (up, down): 2.998E-02 2.992E-02 extrapolated charge 40.43907, renormalised to 45.00000 total cpu time spent up to now is 193.1 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.3 negative rho (up, down): 3.492E-02 3.478E-02 Magnetic moment per site: atom: 1 charge: 7.4463 magn: 0.0180 constr: 0.0000 atom: 2 charge: 16.7398 magn: 0.6854 constr: 0.0000 atom: 3 charge: 4.9329 magn: 0.4599 constr: 0.0000 atom: 4 charge: 4.9329 magn: 0.4599 constr: 0.0000 atom: 5 charge: 4.9329 magn: 0.4599 constr: 0.0000 total cpu time spent up to now is 202.5 secs total energy = -447.98814520 Ry Harris-Foulkes estimate = -494.29065804 Ry estimated scf accuracy < 18.05247839 Ry total magnetization = 2.06 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 negative rho (up, down): 3.291E-02 3.302E-02 Magnetic moment per site: atom: 1 charge: 7.9819 magn: 0.0414 constr: 0.0000 atom: 2 charge: 14.7439 magn: 0.5466 constr: 0.0000 atom: 3 charge: 5.2066 magn: 0.3787 constr: 0.0000 atom: 4 charge: 5.2066 magn: 0.3787 constr: 0.0000 atom: 5 charge: 5.2066 magn: 0.3787 constr: 0.0000 total cpu time spent up to now is 210.6 secs total energy = -465.99046610 Ry Harris-Foulkes estimate = -501.76644065 Ry estimated scf accuracy < 101.13707786 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 3.215E-02 3.215E-02 Magnetic moment per site: atom: 1 charge: 7.9018 magn: 0.0443 constr: 0.0000 atom: 2 charge: 13.6906 magn: 0.4475 constr: 0.0000 atom: 3 charge: 5.2693 magn: 0.3119 constr: 0.0000 atom: 4 charge: 5.2693 magn: 0.3119 constr: 0.0000 atom: 5 charge: 5.2693 magn: 0.3119 constr: 0.0000 total cpu time spent up to now is 218.2 secs total energy = -460.10884544 Ry Harris-Foulkes estimate = -469.54860602 Ry estimated scf accuracy < 37.83523070 Ry total magnetization = 0.49 Bohr mag/cell absolute magnetization = 0.52 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 3.182E-02 3.185E-02 Magnetic moment per site: atom: 1 charge: 7.8406 magn: 0.0380 constr: 0.0000 atom: 2 charge: 14.0935 magn: 0.3842 constr: 0.0000 atom: 3 charge: 5.1747 magn: 0.3417 constr: 0.0000 atom: 4 charge: 5.1747 magn: 0.3417 constr: 0.0000 atom: 5 charge: 5.1747 magn: 0.3417 constr: 0.0000 total cpu time spent up to now is 226.0 secs total energy = -464.81102882 Ry Harris-Foulkes estimate = -465.58062858 Ry estimated scf accuracy < 2.51825199 Ry total magnetization = 1.75 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-03, avg # of iterations = 1.9 negative rho (up, down): 3.209E-02 3.210E-02 Magnetic moment per site: atom: 1 charge: 7.7364 magn: 0.0282 constr: 0.0000 atom: 2 charge: 14.0429 magn: 0.5136 constr: 0.0000 atom: 3 charge: 5.2451 magn: 0.3023 constr: 0.0000 atom: 4 charge: 5.2451 magn: 0.3023 constr: 0.0000 atom: 5 charge: 5.2451 magn: 0.3023 constr: 0.0000 total cpu time spent up to now is 233.2 secs total energy = -465.27320028 Ry Harris-Foulkes estimate = -465.48954272 Ry estimated scf accuracy < 1.94847457 Ry total magnetization = 1.27 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 1.0 negative rho (up, down): 3.306E-02 3.304E-02 Magnetic moment per site: atom: 1 charge: 7.6241 magn: 0.0119 constr: 0.0000 atom: 2 charge: 14.1048 magn: 0.9523 constr: 0.0000 atom: 3 charge: 5.2745 magn: 0.2329 constr: 0.0000 atom: 4 charge: 5.2745 magn: 0.2329 constr: 0.0000 atom: 5 charge: 5.2745 magn: 0.2329 constr: 0.0000 total cpu time spent up to now is 240.2 secs total energy = -465.32279687 Ry Harris-Foulkes estimate = -465.31278716 Ry estimated scf accuracy < 0.80937171 Ry total magnetization = 1.58 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.1 negative rho (up, down): 3.346E-02 3.341E-02 Magnetic moment per site: atom: 1 charge: 7.5639 magn: 0.0037 constr: 0.0000 atom: 2 charge: 14.0804 magn: 1.2704 constr: 0.0000 atom: 3 charge: 5.2802 magn: 0.1957 constr: 0.0000 atom: 4 charge: 5.2802 magn: 0.1957 constr: 0.0000 atom: 5 charge: 5.2802 magn: 0.1957 constr: 0.0000 total cpu time spent up to now is 247.3 secs total energy = -465.26085963 Ry Harris-Foulkes estimate = -465.33779699 Ry estimated scf accuracy < 1.00276281 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.0 negative rho (up, down): 3.346E-02 3.340E-02 Magnetic moment per site: atom: 1 charge: 7.5610 magn: 0.0032 constr: 0.0000 atom: 2 charge: 14.0534 magn: 1.4319 constr: 0.0000 atom: 3 charge: 5.2729 magn: 0.1862 constr: 0.0000 atom: 4 charge: 5.2729 magn: 0.1862 constr: 0.0000 atom: 5 charge: 5.2729 magn: 0.1862 constr: 0.0000 total cpu time spent up to now is 254.4 secs total energy = -465.22935953 Ry Harris-Foulkes estimate = -465.27360678 Ry estimated scf accuracy < 0.53602409 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.0 negative rho (up, down): 3.347E-02 3.341E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0030 constr: 0.0000 atom: 2 charge: 14.0542 magn: 1.4263 constr: 0.0000 atom: 3 charge: 5.2735 magn: 0.1863 constr: 0.0000 atom: 4 charge: 5.2735 magn: 0.1863 constr: 0.0000 atom: 5 charge: 5.2735 magn: 0.1863 constr: 0.0000 total cpu time spent up to now is 261.5 secs total energy = -465.23810566 Ry Harris-Foulkes estimate = -465.23650661 Ry estimated scf accuracy < 0.24817973 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.1 negative rho (up, down): 3.329E-02 3.319E-02 Magnetic moment per site: atom: 1 charge: 7.5673 magn: 0.0071 constr: 0.0000 atom: 2 charge: 14.0127 magn: 1.7847 constr: 0.0000 atom: 3 charge: 5.2486 magn: 0.1708 constr: 0.0000 atom: 4 charge: 5.2486 magn: 0.1708 constr: 0.0000 atom: 5 charge: 5.2486 magn: 0.1708 constr: 0.0000 total cpu time spent up to now is 268.6 secs total energy = -465.17362901 Ry Harris-Foulkes estimate = -465.23941276 Ry estimated scf accuracy < 0.26380844 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.9 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0068 constr: 0.0000 atom: 2 charge: 14.0273 magn: 1.8195 constr: 0.0000 atom: 3 charge: 5.2459 magn: 0.1777 constr: 0.0000 atom: 4 charge: 5.2459 magn: 0.1777 constr: 0.0000 atom: 5 charge: 5.2459 magn: 0.1777 constr: 0.0000 total cpu time spent up to now is 275.9 secs total energy = -465.21874847 Ry Harris-Foulkes estimate = -465.22302713 Ry estimated scf accuracy < 0.03023654 Ry total magnetization = 2.57 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 1.6 negative rho (up, down): 3.337E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.5572 magn: 0.0064 constr: 0.0000 atom: 2 charge: 14.0282 magn: 1.8286 constr: 0.0000 atom: 3 charge: 5.2466 magn: 0.1776 constr: 0.0000 atom: 4 charge: 5.2466 magn: 0.1776 constr: 0.0000 atom: 5 charge: 5.2466 magn: 0.1776 constr: 0.0000 total cpu time spent up to now is 283.1 secs total energy = -465.22048699 Ry Harris-Foulkes estimate = -465.22054833 Ry estimated scf accuracy < 0.00128849 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 3.1 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.5562 magn: 0.0063 constr: 0.0000 atom: 2 charge: 14.0284 magn: 1.8324 constr: 0.0000 atom: 3 charge: 5.2467 magn: 0.1821 constr: 0.0000 atom: 4 charge: 5.2467 magn: 0.1821 constr: 0.0000 atom: 5 charge: 5.2467 magn: 0.1821 constr: 0.0000 total cpu time spent up to now is 290.5 secs total energy = -465.22682368 Ry Harris-Foulkes estimate = -465.22684766 Ry estimated scf accuracy < 0.00132227 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 1.4 negative rho (up, down): 3.344E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.5575 magn: 0.0056 constr: 0.0000 atom: 2 charge: 14.0190 magn: 1.8497 constr: 0.0000 atom: 3 charge: 5.2476 magn: 0.1919 constr: 0.0000 atom: 4 charge: 5.2476 magn: 0.1919 constr: 0.0000 atom: 5 charge: 5.2476 magn: 0.1919 constr: 0.0000 total cpu time spent up to now is 297.8 secs total energy = -465.23114090 Ry Harris-Foulkes estimate = -465.23085747 Ry estimated scf accuracy < 0.00107892 Ry total magnetization = 2.69 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.8 negative rho (up, down): 3.344E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.5559 magn: 0.0055 constr: 0.0000 atom: 2 charge: 14.0207 magn: 1.8432 constr: 0.0000 atom: 3 charge: 5.2503 magn: 0.2040 constr: 0.0000 atom: 4 charge: 5.2503 magn: 0.2040 constr: 0.0000 atom: 5 charge: 5.2503 magn: 0.2040 constr: 0.0000 total cpu time spent up to now is 304.9 secs total energy = -465.23123427 Ry Harris-Foulkes estimate = -465.23146205 Ry estimated scf accuracy < 0.00639907 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.73 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.5567 magn: 0.0063 constr: 0.0000 atom: 2 charge: 14.0330 magn: 1.8028 constr: 0.0000 atom: 3 charge: 5.2514 magn: 0.2073 constr: 0.0000 atom: 4 charge: 5.2514 magn: 0.2073 constr: 0.0000 atom: 5 charge: 5.2514 magn: 0.2073 constr: 0.0000 total cpu time spent up to now is 312.0 secs total energy = -465.23057944 Ry Harris-Foulkes estimate = -465.23125094 Ry estimated scf accuracy < 0.00511600 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.4 negative rho (up, down): 3.328E-02 3.318E-02 Magnetic moment per site: atom: 1 charge: 7.5594 magn: 0.0063 constr: 0.0000 atom: 2 charge: 14.0354 magn: 1.7892 constr: 0.0000 atom: 3 charge: 5.2508 magn: 0.2057 constr: 0.0000 atom: 4 charge: 5.2508 magn: 0.2057 constr: 0.0000 atom: 5 charge: 5.2508 magn: 0.2057 constr: 0.0000 total cpu time spent up to now is 319.2 secs total energy = -465.23205054 Ry Harris-Foulkes estimate = -465.23210782 Ry estimated scf accuracy < 0.00174101 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.71 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.4 negative rho (up, down): 3.324E-02 3.314E-02 Magnetic moment per site: atom: 1 charge: 7.5615 magn: 0.0064 constr: 0.0000 atom: 2 charge: 14.0430 magn: 1.7753 constr: 0.0000 atom: 3 charge: 5.2514 magn: 0.2087 constr: 0.0000 atom: 4 charge: 5.2514 magn: 0.2087 constr: 0.0000 atom: 5 charge: 5.2514 magn: 0.2087 constr: 0.0000 total cpu time spent up to now is 326.6 secs total energy = -465.23332666 Ry Harris-Foulkes estimate = -465.23352839 Ry estimated scf accuracy < 0.00344865 Ry total magnetization = 2.65 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 negative rho (up, down): 3.322E-02 3.312E-02 Magnetic moment per site: atom: 1 charge: 7.5633 magn: 0.0066 constr: 0.0000 atom: 2 charge: 14.0405 magn: 1.7930 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2080 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2080 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2080 constr: 0.0000 total cpu time spent up to now is 333.7 secs total energy = -465.23351004 Ry Harris-Foulkes estimate = -465.23334819 Ry estimated scf accuracy < 0.00336714 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 negative rho (up, down): 3.323E-02 3.313E-02 Magnetic moment per site: atom: 1 charge: 7.5637 magn: 0.0066 constr: 0.0000 atom: 2 charge: 14.0393 magn: 1.8087 constr: 0.0000 atom: 3 charge: 5.2500 magn: 0.2062 constr: 0.0000 atom: 4 charge: 5.2500 magn: 0.2062 constr: 0.0000 atom: 5 charge: 5.2500 magn: 0.2062 constr: 0.0000 total cpu time spent up to now is 340.7 secs total energy = -465.23372172 Ry Harris-Foulkes estimate = -465.23353183 Ry estimated scf accuracy < 0.00448278 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.1 negative rho (up, down): 3.325E-02 3.315E-02 Magnetic moment per site: atom: 1 charge: 7.5615 magn: 0.0062 constr: 0.0000 atom: 2 charge: 14.0509 magn: 1.6119 constr: 0.0000 atom: 3 charge: 5.2421 magn: 0.1941 constr: 0.0000 atom: 4 charge: 5.2421 magn: 0.1941 constr: 0.0000 atom: 5 charge: 5.2421 magn: 0.1941 constr: 0.0000 total cpu time spent up to now is 347.9 secs total energy = -465.23190392 Ry Harris-Foulkes estimate = -465.23489604 Ry estimated scf accuracy < 0.00621046 Ry total magnetization = 2.67 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.2 negative rho (up, down): 3.325E-02 3.315E-02 Magnetic moment per site: atom: 1 charge: 7.5610 magn: 0.0078 constr: 0.0000 atom: 2 charge: 14.0392 magn: 1.8963 constr: 0.0000 atom: 3 charge: 5.2496 magn: 0.2000 constr: 0.0000 atom: 4 charge: 5.2496 magn: 0.2000 constr: 0.0000 atom: 5 charge: 5.2496 magn: 0.2000 constr: 0.0000 total cpu time spent up to now is 355.3 secs total energy = -465.23330081 Ry Harris-Foulkes estimate = -465.23322829 Ry estimated scf accuracy < 0.00242755 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.3 negative rho (up, down): 3.318E-02 3.309E-02 Magnetic moment per site: atom: 1 charge: 7.5596 magn: 0.0089 constr: 0.0000 atom: 2 charge: 14.0375 magn: 2.0489 constr: 0.0000 atom: 3 charge: 5.2504 magn: 0.2102 constr: 0.0000 atom: 4 charge: 5.2504 magn: 0.2102 constr: 0.0000 atom: 5 charge: 5.2504 magn: 0.2102 constr: 0.0000 total cpu time spent up to now is 362.8 secs total energy = -465.23442721 Ry Harris-Foulkes estimate = -465.23476989 Ry estimated scf accuracy < 0.00110168 Ry total magnetization = 2.75 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.4 negative rho (up, down): 3.318E-02 3.309E-02 Magnetic moment per site: atom: 1 charge: 7.5602 magn: 0.0083 constr: 0.0000 atom: 2 charge: 14.0392 magn: 2.0137 constr: 0.0000 atom: 3 charge: 5.2488 magn: 0.2080 constr: 0.0000 atom: 4 charge: 5.2488 magn: 0.2080 constr: 0.0000 atom: 5 charge: 5.2488 magn: 0.2080 constr: 0.0000 total cpu time spent up to now is 370.0 secs total energy = -465.23485266 Ry Harris-Foulkes estimate = -465.23487039 Ry estimated scf accuracy < 0.00001500 Ry total magnetization = 2.88 Bohr mag/cell absolute magnetization = 2.91 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.4 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0084 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0384 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2093 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2093 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2093 constr: 0.0000 total cpu time spent up to now is 377.5 secs total energy = -465.23486815 Ry Harris-Foulkes estimate = -465.23487290 Ry estimated scf accuracy < 0.00002067 Ry total magnetization = 2.85 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 1.8 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0387 magn: 2.0323 constr: 0.0000 atom: 3 charge: 5.2496 magn: 0.2091 constr: 0.0000 atom: 4 charge: 5.2496 magn: 0.2091 constr: 0.0000 atom: 5 charge: 5.2496 magn: 0.2091 constr: 0.0000 total cpu time spent up to now is 384.8 secs total energy = -465.23487585 Ry Harris-Foulkes estimate = -465.23487652 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 1.9 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0349 constr: 0.0000 atom: 3 charge: 5.2496 magn: 0.2093 constr: 0.0000 atom: 4 charge: 5.2496 magn: 0.2093 constr: 0.0000 atom: 5 charge: 5.2496 magn: 0.2093 constr: 0.0000 total cpu time spent up to now is 392.1 secs total energy = -465.23487654 Ry Harris-Foulkes estimate = -465.23487657 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 2.0 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0349 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2094 constr: 0.0000 total cpu time spent up to now is 399.3 secs total energy = -465.23487666 Ry Harris-Foulkes estimate = -465.23487666 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-12, avg # of iterations = 2.8 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0352 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2094 constr: 0.0000 total cpu time spent up to now is 406.8 secs total energy = -465.23487666 Ry Harris-Foulkes estimate = -465.23487666 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-12, avg # of iterations = 2.1 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0352 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2094 constr: 0.0000 total cpu time spent up to now is 414.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -87.6387 -50.9555 -50.9555 -50.9555 -22.6984 -8.4242 -6.8980 -6.8980 -4.7273 -4.7273 -4.7273 5.5258 5.5258 5.5258 6.4053 6.4053 6.4053 7.4162 7.4162 8.2206 8.2206 8.2206 8.9062 8.9062 8.9062 15.1924 15.1924 15.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1722 ( 3395 PWs) bands (ev): -87.6387 -50.9556 -50.9555 -50.9555 -22.6914 -8.4088 -7.0054 -6.8877 -4.7103 -4.7103 -4.5712 4.8653 5.5031 5.5031 6.2272 6.2272 6.4104 7.4166 7.4531 8.0029 8.3153 8.3153 8.9073 8.9073 9.1602 15.6439 15.6527 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3445 ( 3422 PWs) bands (ev): -87.6387 -50.9558 -50.9554 -50.9554 -22.6774 -8.4094 -7.1322 -6.8670 -4.6761 -4.6761 -4.3149 3.9730 5.4919 5.4919 5.8773 5.8773 6.4205 7.0902 7.4176 7.6181 8.4052 8.4052 8.9836 8.9836 9.7357 16.5793 16.6717 18.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8989 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5167 ( 3394 PWs) bands (ev): -87.6387 -50.9559 -50.9554 -50.9554 -22.6704 -8.4272 -7.1570 -6.8566 -4.6588 -4.6588 -4.2078 3.6200 5.5953 5.5953 5.6070 5.6070 6.4255 6.8741 7.4218 7.4414 8.4149 8.4149 9.0503 9.0503 9.9857 17.0599 17.2637 19.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4903 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.1722 ( 3389 PWs) bands (ev): -87.6387 -50.9556 -50.9555 -50.9554 -22.6847 -8.3675 -7.0684 -6.9225 -4.6935 -4.6311 -4.5272 4.8039 4.9073 5.4773 5.8894 6.0844 6.4085 7.4033 7.6964 8.1283 8.2904 8.4096 8.5798 8.8811 9.7620 15.9860 16.1024 16.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8725 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.3445 ( 3394 PWs) bands (ev): -87.6387 -50.9558 -50.9555 -50.9554 -22.6712 -8.3078 -7.2072 -6.9100 -4.6594 -4.6026 -4.3553 3.9575 4.8696 5.3707 5.4557 5.7843 6.4162 7.2841 7.6135 7.9226 8.4706 8.5033 8.8105 8.9121 10.3957 16.7875 17.1280 18.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0156 0.0000 0.0000 0.0000 k = 0.0000 0.1722-0.5167 ( 3386 PWs) bands (ev): -87.6387 -50.9559 -50.9555 -50.9554 -22.6644 -8.2946 -7.2447 -6.9012 -4.6421 -4.6001 -4.2755 3.6018 4.9424 5.0801 5.5374 5.5500 6.4213 7.2400 7.5002 7.7890 8.5067 8.5137 8.9682 9.0162 10.6354 17.2800 17.7145 18.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 k = 0.0000 0.3445 0.3445 ( 3387 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9554 -22.6587 -8.0740 -7.3599 -7.0057 -4.6256 -4.4894 -4.4146 3.8122 4.0990 4.7052 5.4007 5.5837 6.4179 7.4313 7.8078 8.2753 8.5264 8.6627 8.8077 8.8828 11.3328 17.2959 18.1568 18.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445-0.5167 ( 3394 PWs) bands (ev): -87.6388 -50.9558 -50.9557 -50.9553 -22.6524 -7.9376 -7.4100 -7.0930 -4.6085 -4.4891 -4.3908 3.5110 4.0300 4.4364 5.4261 5.4328 6.4216 7.6370 7.7028 8.2691 8.5448 8.6773 8.8222 9.1056 11.7080 17.7563 18.0774 18.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5167-0.5167 ( 3388 PWs) bands (ev): -87.6388 -50.9558 -50.9558 -50.9553 -22.6464 -7.4884 -7.4884 -7.4670 -4.5915 -4.4360 -4.4360 3.3376 3.7862 4.1878 5.3728 5.3728 6.4247 7.8151 7.8151 8.3421 8.5338 8.7572 8.7572 9.2731 12.1698 17.8171 18.0307 19.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.1722 ( 3410 PWs) bands (ev): -87.6387 -50.9555 -50.9555 -50.9555 -22.6782 -8.3114 -7.0342 -7.0342 -4.6591 -4.6591 -4.4555 4.7249 4.9123 4.9123 5.8342 5.8342 6.0838 7.8055 7.8055 8.1458 8.2406 8.2406 8.4818 9.7301 9.7301 16.3577 16.3577 17.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9039 0.9039 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.3445 ( 3406 PWs) bands (ev): -87.6387 -50.9557 -50.9555 -50.9555 -22.6651 -8.2085 -7.2154 -6.9625 -4.7190 -4.5655 -4.3702 3.9469 4.8077 4.9338 5.3714 5.4540 5.9742 7.7259 7.7696 8.1149 8.2438 8.6114 8.8163 9.6290 10.5646 17.0472 17.2603 17.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.0012 0.0000 0.0000 0.0000 k = 0.1722 0.1722-0.5167 ( 3378 PWs) bands (ev): -87.6387 -50.9558 -50.9555 -50.9555 -22.6586 -8.1664 -7.2825 -6.9247 -4.7511 -4.5025 -4.3580 3.5874 4.9595 4.9660 4.9775 5.2843 5.9788 7.6382 7.7609 7.9794 8.2444 8.8564 9.0727 9.5210 10.8626 17.5518 17.6944 18.5805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445 0.3445 ( 3375 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9555 -22.6530 -7.9750 -7.2924 -7.0330 -4.7374 -4.5912 -4.4055 3.8139 4.1033 4.7322 5.0205 5.3723 5.5809 7.8677 8.1547 8.3386 8.5423 8.6084 8.9465 9.9150 11.3201 17.4902 17.8796 17.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6342 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445-0.5167 ( 3382 PWs) bands (ev): -87.6388 -50.9558 -50.9557 -50.9554 -22.6469 -7.8246 -7.3647 -7.0636 -4.7652 -4.5066 -4.5041 3.5019 4.0397 4.5457 5.0557 5.2089 5.5321 8.0197 8.0731 8.3716 8.5630 8.8245 9.1429 9.8803 11.7104 17.8653 17.9511 18.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6997 0.0000 0.0000 0.0000 0.0000 k = 0.1722-0.5167-0.5167 ( 3392 PWs) bands (ev): -87.6388 -50.9558 -50.9558 -50.9554 -22.6410 -7.4086 -7.4086 -7.3840 -4.7043 -4.5699 -4.5699 3.3222 3.7887 4.3621 5.1986 5.1986 5.2690 8.1705 8.1705 8.4389 8.8140 8.8140 9.2929 9.8507 12.1720 17.5496 18.4578 18.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.7509 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445 0.3445 ( 3380 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9557 -22.6416 -7.7311 -7.1411 -7.1411 -4.8109 -4.8109 -4.5215 3.7088 4.1131 4.1131 4.8448 5.0637 5.0637 8.3937 8.5798 8.5798 8.6912 8.6912 9.0464 11.2810 11.2810 17.4608 17.6182 17.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445-0.5167 ( 3390 PWs) bands (ev): -87.6388 -50.9558 -50.9556 -50.9556 -22.6358 -7.5353 -7.2721 -7.0543 -4.9316 -4.7413 -4.6777 3.4022 4.0142 4.1187 4.7070 4.9411 5.0737 8.5000 8.6200 8.6243 8.7651 8.9671 9.2084 11.2510 11.8170 17.3928 17.4751 17.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445-0.5167-0.5167 ( 3376 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9556 -22.6303 -7.2251 -7.2251 -7.2089 -4.9181 -4.8591 -4.8591 3.1940 3.7939 4.0930 4.6856 4.9386 4.9386 8.6603 8.6805 8.6805 9.0759 9.0759 9.3332 11.4850 12.1766 17.0230 17.2501 17.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5167-0.5167-0.5167 ( 3448 PWs) bands (ev): -87.6388 -50.9558 -50.9558 -50.9558 -22.6249 -7.1161 -7.1161 -7.1161 -5.0198 -5.0198 -5.0198 2.9932 3.7964 3.7964 4.8347 4.8347 4.8347 8.7864 8.7864 8.7864 9.3537 9.3537 9.3537 12.1789 12.1789 16.7452 16.7452 16.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -84.7698 -48.2070 -48.2070 -48.2070 -22.6890 -8.0743 -6.4827 -6.4827 -4.7145 -4.7145 -4.7145 5.7958 5.7958 5.7958 8.6573 8.6573 8.6573 8.6702 8.6702 8.6702 9.2900 9.2900 9.2900 9.8148 9.8148 15.2685 15.2685 16.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.8061 0.8061 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1722 ( 3395 PWs) bands (ev): -84.7698 -48.2072 -48.2070 -48.2070 -22.6822 -8.0667 -6.6122 -6.4719 -4.6980 -4.6980 -4.5328 5.4261 5.8054 5.8054 7.8734 7.8734 8.4299 8.4309 8.6670 8.9720 8.9720 9.6754 9.6754 9.8174 10.6768 15.7226 15.7547 16.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.8024 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3445 ( 3422 PWs) bands (ev): -84.7698 -48.2075 -48.2070 -48.2070 -22.6684 -8.0864 -6.7551 -6.4502 -4.6646 -4.6646 -4.2514 4.8066 5.8357 5.8357 7.2297 7.2297 7.5862 8.0130 8.6866 8.8532 8.8532 9.8206 10.2499 10.2499 11.4666 16.7249 16.7728 18.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7978 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5167 ( 3394 PWs) bands (ev): -84.7698 -48.2077 -48.2069 -48.2069 -22.6615 -8.1146 -6.7813 -6.4392 -4.6476 -4.6476 -4.1382 4.5412 5.8604 5.8604 6.9754 6.9754 7.2528 7.8277 8.6964 8.7879 8.7879 9.8217 10.4732 10.4732 11.7492 17.2259 17.3890 19.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7961 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.1722 ( 3389 PWs) bands (ev): -84.7698 -48.2072 -48.2072 -48.2070 -22.6756 -8.0300 -6.6897 -6.5139 -4.6816 -4.5902 -4.4949 5.2350 5.6293 5.8292 7.1934 7.6407 8.1998 8.2927 8.5510 8.8278 9.5753 9.5969 9.6662 10.2370 11.1686 16.0933 16.1898 17.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9771 0.9491 0.0917 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.3445 ( 3394 PWs) bands (ev): -84.7698 -48.2075 -48.2071 -48.2069 -22.6623 -7.9834 -6.8474 -6.5003 -4.6485 -4.5669 -4.2957 4.7052 5.5538 5.8941 6.4032 7.1191 7.8565 7.9909 8.4230 8.6787 9.5526 10.0913 10.2073 10.3363 11.9496 16.9220 17.2324 18.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.2832 0.1198 0.0324 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722-0.5167 ( 3386 PWs) bands (ev): -84.7698 -48.2077 -48.2071 -48.2069 -22.6556 -7.9790 -6.8872 -6.4904 -4.6317 -4.5689 -4.2066 4.4545 5.5754 5.9435 6.0470 6.8726 7.7132 7.9281 8.3566 8.5480 9.5245 10.3119 10.3900 10.4294 12.2416 17.4376 17.8408 18.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.0427 0.0168 0.0099 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445 0.3445 ( 3387 PWs) bands (ev): -84.7698 -48.2075 -48.2075 -48.2069 -22.6499 -7.7468 -7.0264 -6.6081 -4.6159 -4.4203 -4.3598 4.3766 5.2055 5.5845 6.0545 6.8591 7.4141 7.9533 8.2798 9.3653 10.1029 10.1318 10.1410 10.5271 12.8536 17.4126 18.2711 18.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.2632 0.2166 0.2028 0.0023 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445-0.5167 ( 3394 PWs) bands (ev): -84.7699 -48.2076 -48.2074 -48.2069 -22.6438 -7.6114 -7.0808 -6.7055 -4.5994 -4.4259 -4.3186 4.1580 5.1224 5.2637 6.1932 6.6703 7.2006 8.0644 8.2089 9.4647 10.1067 10.2730 10.3561 10.5649 13.2378 17.8960 18.1474 19.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.2568 0.0646 0.0256 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5167-0.5167 ( 3388 PWs) bands (ev): -84.7699 -48.2076 -48.2076 -48.2068 -22.6378 -7.1706 -7.1706 -7.0805 -4.5830 -4.3597 -4.3597 3.9363 4.9778 4.9883 6.5711 6.5711 6.6573 8.2309 8.2309 9.7586 10.2964 10.3252 10.3252 10.6118 13.6954 17.8774 18.1585 19.5127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8761 0.0506 0.0368 0.0368 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.1722 ( 3410 PWs) bands (ev): -84.7698 -48.2072 -48.2072 -48.2072 -22.6692 -7.9768 -6.6496 -6.6496 -4.6240 -4.6240 -4.4231 5.0602 5.6449 5.6449 7.1547 7.1547 7.3013 8.6825 8.6825 8.9406 9.5235 9.6728 9.6728 11.1550 11.1550 16.4568 16.4568 17.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.3445 ( 3406 PWs) bands (ev): -84.7698 -48.2075 -48.2071 -48.2071 -22.6563 -7.8830 -6.8584 -6.5639 -4.6976 -4.5207 -4.3195 4.6067 5.5069 5.6872 6.3350 6.6034 7.2259 8.5189 8.5660 8.8504 9.6515 10.0766 10.1630 11.1077 12.1127 17.1711 17.3558 18.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.3096 0.1721 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722-0.5167 ( 3378 PWs) bands (ev): -84.7698 -48.2076 -48.2071 -48.2071 -22.6498 -7.8478 -6.9320 -6.5179 -4.7379 -4.4652 -4.2916 4.3706 5.5503 5.7193 5.9119 6.3893 7.2584 8.3981 8.5342 8.7054 9.6667 10.3238 10.4422 11.0579 12.4521 17.6981 17.7915 18.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9488 0.0374 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445 0.3445 ( 3375 PWs) bands (ev): -84.7699 -48.2074 -48.2074 -48.2070 -22.6443 -7.6467 -6.9498 -6.6426 -4.7174 -4.5306 -4.3550 4.2913 5.2141 5.6220 5.7902 6.5186 6.6397 8.5354 8.7295 9.3753 10.0628 10.1745 10.1797 11.5013 12.8434 17.5894 17.9815 18.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.3354 0.1573 0.1509 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445-0.5167 ( 3382 PWs) bands (ev): -84.7699 -48.2076 -48.2074 -48.2070 -22.6383 -7.4949 -7.0296 -6.6746 -4.7481 -4.4516 -4.4412 4.0701 5.1305 5.4102 5.8059 6.3055 6.6196 8.6335 8.6416 9.4851 10.1347 10.2944 10.3998 11.5165 13.2415 17.9444 18.0680 18.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.2121 0.0517 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722-0.5167-0.5167 ( 3392 PWs) bands (ev): -84.7699 -48.2076 -48.2076 -48.2070 -22.6325 -7.0814 -7.0814 -6.9993 -4.6928 -4.5020 -4.5020 3.8400 4.9918 5.1982 5.9716 6.3017 6.3017 8.7113 8.7113 9.7806 10.3556 10.3708 10.3708 11.5529 13.6969 17.6165 18.5773 18.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8512 0.0258 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445 0.3445 ( 3380 PWs) bands (ev): -84.7699 -48.2074 -48.2074 -48.2074 -22.6330 -7.3976 -6.7730 -6.7730 -4.7748 -4.7748 -4.4714 3.9829 5.2340 5.2340 5.7649 6.1072 6.1072 9.1690 9.1690 9.5272 10.2024 10.3095 10.3095 12.8121 12.8121 17.5471 17.7088 17.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.1250 0.0439 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445-0.5167 ( 3390 PWs) bands (ev): -84.7699 -48.2076 -48.2074 -48.2074 -22.6274 -7.1924 -6.9238 -6.6669 -4.9142 -4.6915 -4.6324 3.7459 5.1108 5.2460 5.6387 5.9550 6.1223 9.2517 9.3754 9.6045 10.3339 10.3842 10.4667 12.7882 13.3473 17.4816 17.5697 17.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9748 0.0333 0.0181 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445-0.5167-0.5167 ( 3376 PWs) bands (ev): -84.7699 -48.2075 -48.2075 -48.2073 -22.6219 -6.8699 -6.8699 -6.8282 -4.9012 -4.8174 -4.8174 3.5012 4.9986 5.2047 5.6275 5.9617 5.9617 9.4974 9.4974 9.8252 10.4839 10.4839 10.4915 13.0244 13.6998 17.0995 17.3422 17.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.7909 0.0045 0.0045 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5167-0.5167-0.5167 ( 3448 PWs) bands (ev): -84.7699 -48.2075 -48.2075 -48.2075 -22.6166 -6.7378 -6.7378 -6.7378 -5.0004 -5.0004 -5.0004 3.2544 5.0020 5.0020 5.8362 5.8362 5.8362 9.8479 9.8479 9.8479 10.5700 10.5700 10.5700 13.7013 13.7013 16.8161 16.8161 16.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7554 0.7554 0.7554 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9810 ev ! total energy = -465.23487666 Ry Harris-Foulkes estimate = -465.23487666 Ry estimated scf accuracy < 1.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -266.72880932 Ry hartree contribution = 157.38981503 Ry xc contribution = -71.91609216 Ry ewald contribution = -283.97049317 Ry smearing contrib. (-TS) = -0.00929704 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell convergence has been achieved in 30 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.319E-02 3.310E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 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): 3.319E-02 3.310E-02 total stress (Ry/bohr**3) (kbar) P= -100.69 -0.00068451 0.00000000 0.00000000 -100.69 0.00 0.00 0.00000000 -0.00068451 0.00000000 0.00 -100.69 0.00 0.00000000 0.00000000 -0.00068451 0.00 0.00 -100.69 kinetic stress (kbar) 26656.60 0.00 0.00 0.00 26656.60 0.00 0.00 0.00 26656.60 local stress (kbar) -15029.06 -0.00 -0.00 -0.00 -15029.06 0.00 -0.00 0.00 -15029.06 nonloc. stress (kbar) 11958.61 0.00 0.00 0.00 11958.61 0.00 0.00 0.00 11958.61 hartree stress (kbar) 19722.83 0.00 -0.00 0.00 19722.83 -0.00 -0.00 -0.00 19722.83 exc-cor stress (kbar) -2921.72 0.00 0.00 0.00 -2921.72 -0.00 0.00 -0.00 -2921.72 corecor stress (kbar) -4903.06 -0.00 0.00 -0.00 -4903.06 0.00 0.00 0.00 -4903.06 ewald stress (kbar) -35584.91 0.00 0.00 0.00 -35584.91 0.00 0.00 0.00 -35584.91 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 = -465.1934829694 Ry enthalpy new = -465.2348766571 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1297508295 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 354.05254 a.u.^3 ( 52.46517 Ang^3 ) CELL_PARAMETERS (angstrom) 3.743608028 0.000000000 0.000000000 0.000000000 3.743608028 0.000000000 0.000000000 0.000000000 3.743608028 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.871804014 1.871804014 1.871804014 O 1.871804014 1.871804014 0.000000000 O 1.871804014 -0.000000000 1.871804014 O 0.000000000 1.871804014 1.871804014 Writing output data file aiida.save Check: negative starting charge=(component1): -0.063755 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000018 0.000000 Check: negative starting charge=(component1): -0.064033 negative rho (up, down): 2.997E-02 2.989E-02 extrapolated charge 40.37387, renormalised to 45.00000 total cpu time spent up to now is 478.2 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.1 negative rho (up, down): 3.483E-02 3.465E-02 Magnetic moment per site: atom: 1 charge: 7.3201 magn: 0.0203 constr: 0.0000 atom: 2 charge: 16.6260 magn: 0.6321 constr: 0.0000 atom: 3 charge: 4.8344 magn: 0.3555 constr: 0.0000 atom: 4 charge: 4.8344 magn: 0.3555 constr: 0.0000 atom: 5 charge: 4.8344 magn: 0.3555 constr: 0.0000 total cpu time spent up to now is 487.5 secs total energy = -447.70100625 Ry Harris-Foulkes estimate = -493.55620279 Ry estimated scf accuracy < 18.21612619 Ry total magnetization = 1.60 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 3.293E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.8644 magn: 0.0385 constr: 0.0000 atom: 2 charge: 14.6237 magn: 0.5034 constr: 0.0000 atom: 3 charge: 5.1040 magn: 0.2924 constr: 0.0000 atom: 4 charge: 5.1040 magn: 0.2924 constr: 0.0000 atom: 5 charge: 5.1040 magn: 0.2924 constr: 0.0000 total cpu time spent up to now is 495.5 secs total energy = -465.87393749 Ry Harris-Foulkes estimate = -501.51619886 Ry estimated scf accuracy < 100.08681352 Ry total magnetization = 0.29 Bohr mag/cell absolute magnetization = 0.39 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 3.202E-02 3.200E-02 Magnetic moment per site: atom: 1 charge: 7.7633 magn: 0.0323 constr: 0.0000 atom: 2 charge: 13.5460 magn: 0.4166 constr: 0.0000 atom: 3 charge: 5.1753 magn: 0.2354 constr: 0.0000 atom: 4 charge: 5.1753 magn: 0.2354 constr: 0.0000 atom: 5 charge: 5.1753 magn: 0.2354 constr: 0.0000 total cpu time spent up to now is 503.2 secs total energy = -459.97905319 Ry Harris-Foulkes estimate = -469.45140419 Ry estimated scf accuracy < 35.67870656 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 0.41 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 3.183E-02 3.182E-02 Magnetic moment per site: atom: 1 charge: 7.7199 magn: 0.0306 constr: 0.0000 atom: 2 charge: 13.9452 magn: 0.3470 constr: 0.0000 atom: 3 charge: 5.0817 magn: 0.2544 constr: 0.0000 atom: 4 charge: 5.0817 magn: 0.2544 constr: 0.0000 atom: 5 charge: 5.0817 magn: 0.2544 constr: 0.0000 total cpu time spent up to now is 510.9 secs total energy = -464.79168389 Ry Harris-Foulkes estimate = -465.59117192 Ry estimated scf accuracy < 2.67003071 Ry total magnetization = 1.29 Bohr mag/cell absolute magnetization = 1.30 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 2.0 negative rho (up, down): 3.210E-02 3.209E-02 Magnetic moment per site: atom: 1 charge: 7.6257 magn: 0.0237 constr: 0.0000 atom: 2 charge: 13.9295 magn: 0.4491 constr: 0.0000 atom: 3 charge: 5.1427 magn: 0.2292 constr: 0.0000 atom: 4 charge: 5.1427 magn: 0.2292 constr: 0.0000 atom: 5 charge: 5.1427 magn: 0.2292 constr: 0.0000 total cpu time spent up to now is 518.1 secs total energy = -465.33667370 Ry Harris-Foulkes estimate = -465.47263055 Ry estimated scf accuracy < 1.61058234 Ry total magnetization = 1.06 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 1.0 negative rho (up, down): 3.327E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4934 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9792 magn: 0.8550 constr: 0.0000 atom: 3 charge: 5.1829 magn: 0.1765 constr: 0.0000 atom: 4 charge: 5.1829 magn: 0.1765 constr: 0.0000 atom: 5 charge: 5.1829 magn: 0.1765 constr: 0.0000 total cpu time spent up to now is 525.1 secs total energy = -465.34555945 Ry Harris-Foulkes estimate = -465.35673896 Ry estimated scf accuracy < 0.96104517 Ry total magnetization = 1.28 Bohr mag/cell absolute magnetization = 1.33 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 1.1 negative rho (up, down): 3.365E-02 3.358E-02 Magnetic moment per site: atom: 1 charge: 7.4373 magn: 0.0042 constr: 0.0000 atom: 2 charge: 13.9405 magn: 1.1564 constr: 0.0000 atom: 3 charge: 5.1813 magn: 0.1462 constr: 0.0000 atom: 4 charge: 5.1813 magn: 0.1462 constr: 0.0000 atom: 5 charge: 5.1813 magn: 0.1462 constr: 0.0000 total cpu time spent up to now is 532.2 secs total energy = -465.26319672 Ry Harris-Foulkes estimate = -465.36184792 Ry estimated scf accuracy < 0.98524304 Ry total magnetization = 1.65 Bohr mag/cell absolute magnetization = 1.70 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 1.0 negative rho (up, down): 3.363E-02 3.355E-02 Magnetic moment per site: atom: 1 charge: 7.4423 magn: 0.0046 constr: 0.0000 atom: 2 charge: 13.9132 magn: 1.2311 constr: 0.0000 atom: 3 charge: 5.1757 magn: 0.1400 constr: 0.0000 atom: 4 charge: 5.1757 magn: 0.1400 constr: 0.0000 atom: 5 charge: 5.1757 magn: 0.1400 constr: 0.0000 total cpu time spent up to now is 539.3 secs total energy = -465.24175126 Ry Harris-Foulkes estimate = -465.28012059 Ry estimated scf accuracy < 0.43802456 Ry total magnetization = 1.86 Bohr mag/cell absolute magnetization = 1.91 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 1.0 negative rho (up, down): 3.362E-02 3.355E-02 Magnetic moment per site: atom: 1 charge: 7.4427 magn: 0.0047 constr: 0.0000 atom: 2 charge: 13.9131 magn: 1.2324 constr: 0.0000 atom: 3 charge: 5.1754 magn: 0.1399 constr: 0.0000 atom: 4 charge: 5.1754 magn: 0.1399 constr: 0.0000 atom: 5 charge: 5.1754 magn: 0.1399 constr: 0.0000 total cpu time spent up to now is 546.3 secs total energy = -465.24733037 Ry Harris-Foulkes estimate = -465.24786014 Ry estimated scf accuracy < 0.19823235 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.95 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.1 negative rho (up, down): 3.342E-02 3.330E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0085 constr: 0.0000 atom: 2 charge: 13.8842 magn: 1.4444 constr: 0.0000 atom: 3 charge: 5.1528 magn: 0.1105 constr: 0.0000 atom: 4 charge: 5.1528 magn: 0.1105 constr: 0.0000 atom: 5 charge: 5.1528 magn: 0.1105 constr: 0.0000 total cpu time spent up to now is 553.4 secs total energy = -465.19218086 Ry Harris-Foulkes estimate = -465.25354422 Ry estimated scf accuracy < 0.19698954 Ry total magnetization = 1.94 Bohr mag/cell absolute magnetization = 1.99 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.0 negative rho (up, down): 3.352E-02 3.340E-02 Magnetic moment per site: atom: 1 charge: 7.4418 magn: 0.0079 constr: 0.0000 atom: 2 charge: 13.9034 magn: 1.4242 constr: 0.0000 atom: 3 charge: 5.1526 magn: 0.1176 constr: 0.0000 atom: 4 charge: 5.1526 magn: 0.1176 constr: 0.0000 atom: 5 charge: 5.1526 magn: 0.1176 constr: 0.0000 total cpu time spent up to now is 560.7 secs total energy = -465.22261950 Ry Harris-Foulkes estimate = -465.22905404 Ry estimated scf accuracy < 0.04676350 Ry total magnetization = 1.98 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.6 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4532 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.3826 constr: 0.0000 atom: 3 charge: 5.1487 magn: 0.1261 constr: 0.0000 atom: 4 charge: 5.1487 magn: 0.1261 constr: 0.0000 atom: 5 charge: 5.1487 magn: 0.1261 constr: 0.0000 total cpu time spent up to now is 567.8 secs total energy = -465.22858881 Ry Harris-Foulkes estimate = -465.22903275 Ry estimated scf accuracy < 0.00206375 Ry total magnetization = 2.01 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 2.7 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4532 magn: 0.0101 constr: 0.0000 atom: 2 charge: 13.9054 magn: 1.3707 constr: 0.0000 atom: 3 charge: 5.1490 magn: 0.1296 constr: 0.0000 atom: 4 charge: 5.1490 magn: 0.1296 constr: 0.0000 atom: 5 charge: 5.1490 magn: 0.1296 constr: 0.0000 total cpu time spent up to now is 575.1 secs total energy = -465.22869257 Ry Harris-Foulkes estimate = -465.22875293 Ry estimated scf accuracy < 0.00047918 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.3 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0101 constr: 0.0000 atom: 2 charge: 13.9051 magn: 1.3649 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1316 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1316 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1316 constr: 0.0000 total cpu time spent up to now is 582.2 secs total energy = -465.22870168 Ry Harris-Foulkes estimate = -465.22871772 Ry estimated scf accuracy < 0.00031455 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9051 magn: 1.3633 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1321 constr: 0.0000 total cpu time spent up to now is 589.3 secs total energy = -465.22869925 Ry Harris-Foulkes estimate = -465.22870377 Ry estimated scf accuracy < 0.00034451 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.2 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9050 magn: 1.3637 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1321 constr: 0.0000 total cpu time spent up to now is 596.4 secs total energy = -465.23534418 Ry Harris-Foulkes estimate = -465.23534423 Ry estimated scf accuracy < 0.00074875 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.3633 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1321 constr: 0.0000 total cpu time spent up to now is 603.5 secs total energy = -465.23534565 Ry Harris-Foulkes estimate = -465.23534437 Ry estimated scf accuracy < 0.00074858 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4552 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9074 magn: 1.3777 constr: 0.0000 atom: 3 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1478 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 610.5 secs total energy = -465.23535231 Ry Harris-Foulkes estimate = -465.23534569 Ry estimated scf accuracy < 0.00075807 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 2.2 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4552 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9074 magn: 1.3777 constr: 0.0000 atom: 3 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1478 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 617.9 secs total energy = -465.23890783 Ry Harris-Foulkes estimate = -465.23890812 Ry estimated scf accuracy < 0.00091677 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9075 magn: 1.3773 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 625.0 secs total energy = -465.23890587 Ry Harris-Foulkes estimate = -465.23890823 Ry estimated scf accuracy < 0.00091444 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4554 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9067 magn: 1.3773 constr: 0.0000 atom: 3 charge: 5.1474 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1474 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1474 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 632.0 secs total energy = -465.23891963 Ry Harris-Foulkes estimate = -465.23890600 Ry estimated scf accuracy < 0.00092535 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9078 magn: 1.3780 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1317 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1317 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1317 constr: 0.0000 total cpu time spent up to now is 639.1 secs total energy = -465.23889886 Ry Harris-Foulkes estimate = -465.23892048 Ry estimated scf accuracy < 0.00103567 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9075 magn: 1.3795 constr: 0.0000 atom: 3 charge: 5.1478 magn: 0.1317 constr: 0.0000 atom: 4 charge: 5.1478 magn: 0.1317 constr: 0.0000 atom: 5 charge: 5.1478 magn: 0.1317 constr: 0.0000 total cpu time spent up to now is 646.1 secs total energy = -465.23890846 Ry Harris-Foulkes estimate = -465.23890068 Ry estimated scf accuracy < 0.00085712 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.348E-02 3.335E-02 Magnetic moment per site: atom: 1 charge: 7.4554 magn: 0.0119 constr: 0.0000 atom: 2 charge: 13.9123 magn: 1.4891 constr: 0.0000 atom: 3 charge: 5.1418 magn: 0.1382 constr: 0.0000 atom: 4 charge: 5.1418 magn: 0.1382 constr: 0.0000 atom: 5 charge: 5.1418 magn: 0.1382 constr: 0.0000 total cpu time spent up to now is 653.2 secs total energy = -465.23889567 Ry Harris-Foulkes estimate = -465.23890856 Ry estimated scf accuracy < 0.00085555 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 2.1 negative rho (up, down): 3.354E-02 3.342E-02 Magnetic moment per site: atom: 1 charge: 7.4585 magn: 0.0118 constr: 0.0000 atom: 2 charge: 13.9055 magn: 1.5447 constr: 0.0000 atom: 3 charge: 5.1393 magn: 0.1422 constr: 0.0000 atom: 4 charge: 5.1393 magn: 0.1422 constr: 0.0000 atom: 5 charge: 5.1393 magn: 0.1422 constr: 0.0000 total cpu time spent up to now is 660.5 secs total energy = -465.23938164 Ry Harris-Foulkes estimate = -465.23941319 Ry estimated scf accuracy < 0.00187565 Ry total magnetization = 2.14 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.6 negative rho (up, down): 3.341E-02 3.330E-02 Magnetic moment per site: atom: 1 charge: 7.4570 magn: 0.0111 constr: 0.0000 atom: 2 charge: 13.9030 magn: 1.5840 constr: 0.0000 atom: 3 charge: 5.1438 magn: 0.1441 constr: 0.0000 atom: 4 charge: 5.1438 magn: 0.1441 constr: 0.0000 atom: 5 charge: 5.1438 magn: 0.1441 constr: 0.0000 total cpu time spent up to now is 667.7 secs total energy = -465.23930919 Ry Harris-Foulkes estimate = -465.23945441 Ry estimated scf accuracy < 0.00092026 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.5 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4559 magn: 0.0110 constr: 0.0000 atom: 2 charge: 13.9033 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1460 magn: 0.1435 constr: 0.0000 atom: 4 charge: 5.1460 magn: 0.1435 constr: 0.0000 atom: 5 charge: 5.1460 magn: 0.1435 constr: 0.0000 total cpu time spent up to now is 674.9 secs total energy = -465.23934848 Ry Harris-Foulkes estimate = -465.23936788 Ry estimated scf accuracy < 0.00011219 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5893 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1430 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1430 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1430 constr: 0.0000 total cpu time spent up to now is 681.9 secs total energy = -465.23934167 Ry Harris-Foulkes estimate = -465.23935153 Ry estimated scf accuracy < 0.00002904 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5890 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1430 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1430 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1430 constr: 0.0000 total cpu time spent up to now is 689.1 secs total energy = -465.23934448 Ry Harris-Foulkes estimate = -465.23934449 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 4.2 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 697.1 secs total energy = -465.23934461 Ry Harris-Foulkes estimate = -465.23934461 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 31 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.1 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 704.4 secs total energy = -465.23934461 Ry Harris-Foulkes estimate = -465.23934461 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 32 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.2 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 711.6 secs total energy = -465.24101514 Ry Harris-Foulkes estimate = -465.24101515 Ry estimated scf accuracy < 0.00001257 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 33 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5889 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 718.7 secs total energy = -465.24101515 Ry Harris-Foulkes estimate = -465.24101514 Ry estimated scf accuracy < 0.00001250 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 34 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.1 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5889 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 725.7 secs total energy = -465.24101516 Ry Harris-Foulkes estimate = -465.24101515 Ry estimated scf accuracy < 0.00001272 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 35 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.3 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5887 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 732.9 secs total energy = -465.24451400 Ry Harris-Foulkes estimate = -465.24451427 Ry estimated scf accuracy < 0.00005734 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 36 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5890 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 740.3 secs total energy = -465.24451438 Ry Harris-Foulkes estimate = -465.24451400 Ry estimated scf accuracy < 0.00005688 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 37 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.5 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5876 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 747.8 secs total energy = -465.24451234 Ry Harris-Foulkes estimate = -465.24451438 Ry estimated scf accuracy < 0.00005802 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 38 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.7 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9045 magn: 1.5866 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 755.8 secs total energy = -465.24451089 Ry Harris-Foulkes estimate = -465.24451239 Ry estimated scf accuracy < 0.00005172 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 39 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.6 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9047 magn: 1.5835 constr: 0.0000 atom: 3 charge: 5.1482 magn: 0.1430 constr: 0.0000 atom: 4 charge: 5.1482 magn: 0.1430 constr: 0.0000 atom: 5 charge: 5.1482 magn: 0.1430 constr: 0.0000 total cpu time spent up to now is 763.8 secs total energy = -465.24450610 Ry Harris-Foulkes estimate = -465.24451091 Ry estimated scf accuracy < 0.00004755 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 40 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 4.5 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.5810 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1431 constr: 0.0000 total cpu time spent up to now is 772.2 secs total energy = -465.24450255 Ry Harris-Foulkes estimate = -465.24450635 Ry estimated scf accuracy < 0.00003683 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 41 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 4.3 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.5811 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1431 constr: 0.0000 total cpu time spent up to now is 780.4 secs total energy = -465.24450284 Ry Harris-Foulkes estimate = -465.24450272 Ry estimated scf accuracy < 0.00003084 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 42 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.1 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.5813 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1431 constr: 0.0000 total cpu time spent up to now is 787.5 secs total energy = -465.24450299 Ry Harris-Foulkes estimate = -465.24450284 Ry estimated scf accuracy < 0.00003069 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 43 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.6 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6286 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1457 constr: 0.0000 total cpu time spent up to now is 794.7 secs total energy = -465.24449074 Ry Harris-Foulkes estimate = -465.24450299 Ry estimated scf accuracy < 0.00003049 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 44 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 6.5 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6288 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1457 constr: 0.0000 total cpu time spent up to now is 803.5 secs total energy = -465.24452615 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 45 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6290 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 811.2 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 46 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 818.6 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 8.7E-11 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 47 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 2.3 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 826.0 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 1.1E-11 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 48 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 833.0 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 1.4E-12 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 49 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 840.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -85.7754 -49.1188 -49.1188 -49.1188 -20.8718 -7.4049 -5.6586 -5.6586 -2.9516 -2.9516 -2.9516 6.7624 6.7624 6.7624 8.1189 8.1189 8.1189 9.4397 9.4397 9.5959 9.5959 9.5959 10.4622 10.4622 10.4622 16.8121 16.8121 18.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1781 ( 3395 PWs) bands (ev): -85.7754 -49.1190 -49.1187 -49.1187 -20.8599 -7.3978 -5.7804 -5.6447 -2.9254 -2.9254 -2.7478 6.1111 6.7371 6.7371 7.8072 7.8072 8.1262 9.1119 9.3161 9.4578 9.7720 9.7720 10.4939 10.4939 11.0455 17.3280 17.3470 19.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3562 ( 3422 PWs) bands (ev): -85.7754 -49.1194 -49.1187 -49.1187 -20.8360 -7.4297 -5.9052 -5.6167 -2.8720 -2.8720 -2.4111 5.1559 6.7109 6.7109 7.3037 7.3037 8.1408 8.5064 8.8664 9.4515 9.8632 9.8632 10.6953 10.6953 11.8673 18.4178 18.5628 19.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0895 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5342 ( 3394 PWs) bands (ev): -85.7755 -49.1195 -49.1186 -49.1186 -20.8239 -7.4691 -5.9168 -5.6025 -2.8448 -2.8448 -2.2700 4.7691 6.7356 6.7356 7.0492 7.0492 8.1481 8.2233 8.6634 9.4515 9.8519 9.8519 10.8270 10.8270 12.1869 18.9733 19.3311 21.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.1781 ( 3389 PWs) bands (ev): -85.7754 -49.1189 -49.1189 -49.1187 -20.8486 -7.3562 -5.8553 -5.6817 -2.8992 -2.8285 -2.6829 5.9902 6.1938 6.7147 7.3612 7.6201 8.0457 9.0269 9.3213 9.6946 9.7444 9.9565 10.4036 10.4729 11.6824 17.7191 17.8452 19.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3509 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.3562 ( 3394 PWs) bands (ev): -85.7755 -49.1193 -49.1188 -49.1186 -20.8257 -7.3100 -6.0012 -5.6629 -2.8459 -2.7834 -2.4639 5.1251 6.0991 6.6935 6.7031 7.1982 8.0101 8.7231 9.1949 9.3842 10.0662 10.2742 10.5657 10.6107 12.4978 18.6375 19.0556 20.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.5342 ( 3386 PWs) bands (ev): -85.7755 -49.1195 -49.1188 -49.1186 -20.8141 -7.3117 -6.0273 -5.6521 -2.8187 -2.7755 -2.3637 4.7416 6.1631 6.3530 6.7258 6.9590 8.0052 8.6330 9.0821 9.2223 10.0468 10.4004 10.7355 10.7430 12.8112 19.2104 19.8204 20.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562 0.3562 ( 3387 PWs) bands (ev): -85.7755 -49.1192 -49.1192 -49.1185 -20.8048 -7.0378 -6.1895 -5.7686 -2.7927 -2.6455 -2.5426 4.9295 5.3269 5.9003 6.6702 6.9485 7.8465 8.8484 9.2730 10.0717 10.3673 10.3762 10.4983 10.5814 13.5259 19.1973 20.3248 20.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.5342 ( 3394 PWs) bands (ev): -85.7755 -49.1194 -49.1192 -49.1185 -20.7943 -6.8866 -6.2364 -5.8762 -2.7655 -2.6416 -2.5185 4.6209 5.2359 5.5693 6.6989 6.7750 7.7938 9.0698 9.1672 10.0397 10.3699 10.5787 10.6168 10.6738 13.9533 19.7295 20.1952 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5342-0.5342 ( 3388 PWs) bands (ev): -85.7755 -49.1194 -49.1194 -49.1185 -20.7844 -6.3364 -6.3359 -6.3359 -2.7384 -2.5760 -2.5760 4.4219 4.9729 5.2705 6.6814 6.6814 7.7125 9.2759 9.2759 10.2045 10.5112 10.5112 10.6510 10.8142 14.4635 19.8942 20.0306 21.5912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.1781 ( 3410 PWs) bands (ev): -85.7754 -49.1189 -49.1189 -49.1189 -20.8376 -7.2948 -5.8128 -5.8128 -2.8641 -2.8641 -2.5790 5.8561 6.1943 6.1943 7.2879 7.2879 7.6061 9.3940 9.3940 9.7996 9.8766 9.8766 9.8964 11.6525 11.6525 18.1287 18.1287 19.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4099 0.4099 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.3562 ( 3406 PWs) bands (ev): -85.7755 -49.1193 -49.1188 -49.1188 -20.8157 -7.1923 -6.0122 -5.7231 -2.9410 -2.7363 -2.4738 5.1007 6.0029 6.2030 6.6909 6.8298 7.4604 9.2642 9.2815 9.6264 9.9163 10.2966 10.4936 11.5574 12.6844 18.9143 19.1845 20.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6051 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781-0.5342 ( 3378 PWs) bands (ev): -85.7755 -49.1194 -49.1188 -49.1188 -20.8046 -7.1589 -6.0755 -5.6757 -2.9828 -2.6356 -2.4781 4.7199 6.1823 6.1976 6.2163 6.6435 7.4711 9.1879 9.2592 9.4234 9.9084 10.5736 10.8136 11.4600 13.0554 19.4937 19.7366 20.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7802 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562 0.3562 ( 3375 PWs) bands (ev): -85.7755 -49.1192 -49.1192 -49.1187 -20.7955 -6.9188 -6.1072 -5.7983 -2.9686 -2.7853 -2.5193 4.9254 5.3306 5.9357 6.2997 6.7235 6.9716 9.3450 9.6816 10.1261 10.2410 10.3249 10.5128 11.9566 13.5142 19.4151 19.9679 20.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0353 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562-0.5342 ( 3382 PWs) bands (ev): -85.7755 -49.1194 -49.1191 -49.1187 -20.7854 -6.7497 -6.1818 -5.8355 -3.0067 -2.6795 -2.6503 4.6070 5.2469 5.7217 6.3172 6.5450 6.9145 9.5493 9.5508 10.1435 10.3182 10.5172 10.7646 11.9491 13.9580 19.9635 19.9707 20.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0384 0.0000 0.0000 0.0000 0.0000 k = 0.1781-0.5342-0.5342 ( 3392 PWs) bands (ev): -85.7756 -49.1193 -49.1193 -49.1187 -20.7758 -6.2390 -6.2390 -6.2295 -2.9108 -2.7618 -2.7618 4.4000 4.9761 5.5225 6.5228 6.5228 6.5688 9.6889 9.6889 10.3112 10.5681 10.5681 10.8379 11.9626 14.4660 19.5955 20.3460 20.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0329 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562 0.3562 ( 3380 PWs) bands (ev): -85.7756 -49.1191 -49.1191 -49.1191 -20.7769 -6.6267 -5.9212 -5.9212 -3.0847 -3.0847 -2.6856 4.7963 5.3387 5.3387 6.0981 6.4091 6.4091 10.1437 10.1437 10.2430 10.4509 10.4509 10.5510 13.4771 13.4771 19.5725 19.6273 19.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562-0.5342 ( 3390 PWs) bands (ev): -85.7756 -49.1193 -49.1191 -49.1191 -20.7675 -6.3972 -6.0700 -5.8133 -3.2483 -3.0003 -2.8987 4.4773 5.2161 5.3433 5.9608 6.2884 6.4247 10.2454 10.3041 10.4056 10.4776 10.5448 10.8205 13.4484 14.0782 19.4613 19.5214 19.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562-0.5342-0.5342 ( 3376 PWs) bands (ev): -85.7756 -49.1193 -49.1193 -49.1190 -20.7585 -6.0138 -6.0138 -6.0009 -3.2285 -3.1580 -3.1580 4.2376 4.9826 5.3103 5.9832 6.2871 6.2871 10.4604 10.4604 10.5596 10.6976 10.6976 10.8862 13.7153 14.4713 19.0190 19.2837 19.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5342-0.5342-0.5342 ( 3448 PWs) bands (ev): -85.7756 -49.1192 -49.1192 -49.1192 -20.7498 -5.8781 -5.8781 -5.8781 -3.3761 -3.3761 -3.3761 4.0045 4.9859 4.9859 6.1930 6.1930 6.1930 10.7037 10.7037 10.7037 10.9108 10.9108 10.9108 14.4738 14.4738 18.7163 18.7163 18.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -83.4548 -46.8987 -46.8987 -46.8987 -20.8586 -7.1570 -5.3554 -5.3554 -2.9340 -2.9340 -2.9340 6.9409 6.9409 6.9409 9.9402 9.9402 9.9402 9.9437 9.9437 9.9437 10.7332 10.7332 10.7332 11.3399 11.3399 16.8913 16.8913 18.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1781 ( 3395 PWs) bands (ev): -83.4549 -46.8990 -46.8986 -46.8986 -20.8469 -7.1548 -5.4935 -5.3411 -2.9082 -2.9082 -2.7129 6.4972 6.9339 6.9339 9.0558 9.0558 9.6606 9.8047 9.9522 10.3294 10.3294 11.1296 11.1296 11.3456 12.3233 17.4072 17.4463 19.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.9142 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3562 ( 3422 PWs) bands (ev): -83.4549 -46.8995 -46.8986 -46.8986 -20.8233 -7.1982 -5.6335 -5.3121 -2.8558 -2.8558 -2.3596 5.7587 6.9202 6.9202 8.3584 8.3584 8.8882 9.1757 9.9765 10.1914 10.1914 11.3521 11.7820 11.7820 13.2544 18.5507 18.6489 19.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9088 0.1839 0.1839 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5342 ( 3394 PWs) bands (ev): -83.4549 -46.8998 -46.8985 -46.8985 -20.8115 -7.2435 -5.6488 -5.2975 -2.8291 -2.8291 -2.2151 5.4448 6.9141 6.9141 8.0960 8.0960 8.5214 8.9619 9.9887 10.1126 10.1126 11.3544 12.0407 12.0407 13.5929 19.1222 19.4318 21.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9069 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.1781 ( 3389 PWs) bands (ev): -83.4549 -46.8989 -46.8989 -46.8986 -20.8357 -7.1160 -5.5787 -5.3837 -2.8826 -2.7914 -2.6529 6.2839 6.6982 6.9456 8.3271 8.7776 9.4617 9.5836 9.8784 10.1708 10.9912 11.0340 11.1204 11.8308 12.8573 17.8233 17.9317 19.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9986 0.9944 0.1241 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.3562 ( 3394 PWs) bands (ev): -83.4549 -46.8995 -46.8988 -46.8985 -20.8131 -7.0774 -5.7409 -5.3645 -2.8305 -2.7502 -2.4157 5.6612 6.5821 6.9762 7.4756 8.2141 9.1147 9.2200 9.7335 9.9814 10.9721 11.6068 11.7287 11.9431 13.7578 18.7621 19.1463 20.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.5040 0.2664 0.0411 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.5342 ( 3386 PWs) bands (ev): -83.4549 -46.8997 -46.8988 -46.8985 -20.8018 -7.0840 -5.7711 -5.3529 -2.8039 -2.7462 -2.3090 5.3672 6.5975 6.9983 7.0829 7.9633 8.9710 9.1427 9.6496 9.8252 10.9384 11.9229 11.9424 11.9858 14.1037 19.3528 19.9223 20.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0512 0.0414 0.0250 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562 0.3562 ( 3387 PWs) bands (ev): -83.4550 -46.8994 -46.8994 -46.8984 -20.7926 -6.8026 -5.9472 -5.4812 -2.7789 -2.5894 -2.4978 5.3309 6.1373 6.5651 7.1266 7.8976 8.5936 9.2243 9.6340 10.7506 11.6127 11.6383 11.6461 12.1909 14.7418 19.3063 20.4095 20.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4916 0.4388 0.4229 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.5342 ( 3394 PWs) bands (ev): -83.4550 -46.8996 -46.8993 -46.8984 -20.7822 -6.6510 -5.9989 -5.5963 -2.7526 -2.5904 -2.4612 5.0901 6.0344 6.1983 7.2506 7.7028 8.3523 9.3940 9.5408 10.8615 11.6068 11.8071 11.8964 12.2390 15.1719 19.8554 20.2445 21.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.5039 0.1512 0.0674 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5342-0.5342 ( 3388 PWs) bands (ev): -83.4550 -46.8996 -46.8996 -46.8983 -20.7724 -6.1059 -6.1059 -6.0591 -2.7265 -2.5158 -2.5158 4.8540 5.8617 5.8725 7.5751 7.5751 7.8414 9.5989 9.5989 11.1905 11.8363 11.8595 11.8595 12.2998 15.6737 19.9355 20.1450 21.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.1184 0.0962 0.0962 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.1781 ( 3410 PWs) bands (ev): -83.4549 -46.8989 -46.8989 -46.8989 -20.8249 -7.0564 -5.5321 -5.5321 -2.8309 -2.8309 -2.5501 6.0892 6.7055 6.7055 8.2640 8.2640 8.5138 10.0284 10.0284 10.2515 10.9691 11.1193 11.1193 12.8436 12.8436 18.2259 18.2259 19.6567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.3562 ( 3406 PWs) bands (ev): -83.4549 -46.8994 -46.8988 -46.8988 -20.8033 -6.9589 -5.7537 -5.4332 -2.9169 -2.6962 -2.4335 5.5697 6.5178 6.7253 7.4115 7.6899 8.3790 9.8611 9.8708 10.1450 11.1085 11.5802 11.6883 12.7949 13.9350 19.0305 19.2689 20.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.5588 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781-0.5342 ( 3378 PWs) bands (ev): -83.4550 -46.8997 -46.8987 -46.8987 -20.7923 -6.9291 -5.8238 -5.3803 -2.9640 -2.6037 -2.4247 5.2960 6.5818 6.7399 6.9165 7.4784 8.4179 9.7419 9.8196 9.9713 11.1226 11.8627 12.0073 12.7432 14.3304 19.6273 19.8128 20.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.0934 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562 0.3562 ( 3375 PWs) bands (ev): -83.4550 -46.8993 -46.8993 -46.8987 -20.7834 -6.6829 -5.8589 -5.5162 -2.9448 -2.7342 -2.4788 5.2622 6.1444 6.6017 6.8552 7.5900 7.7586 9.8347 10.0878 10.7530 11.5808 11.6986 11.7084 13.2547 14.7323 19.5085 20.0472 20.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5577 0.3201 0.3021 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562-0.5342 ( 3382 PWs) bands (ev): -83.4550 -46.8996 -46.8993 -46.8986 -20.7734 -6.5119 -5.9402 -5.5550 -2.9840 -2.6257 -2.6081 5.0186 6.0439 6.3812 6.8471 7.3806 7.7243 9.9665 9.9770 10.8814 11.6600 11.8367 11.9588 13.2793 15.1775 20.0210 20.0765 20.4278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.3948 0.1180 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781-0.5342-0.5342 ( 3392 PWs) bands (ev): -83.4550 -46.8996 -46.8996 -46.8986 -20.7639 -6.0028 -6.0028 -5.9536 -2.8942 -2.7060 -2.7060 4.7715 5.8656 6.1617 7.0468 7.3633 7.3633 10.0714 10.0714 11.2159 11.9112 11.9254 11.9254 13.3320 15.6755 19.6422 20.4474 20.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9794 0.0580 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562 0.3562 ( 3380 PWs) bands (ev): -83.4550 -46.8992 -46.8992 -46.8992 -20.7650 -6.3874 -5.6559 -5.6559 -3.0485 -3.0485 -2.6435 4.9738 6.1600 6.1600 6.7979 7.2098 7.2098 10.5363 10.5363 10.9236 11.7553 11.8718 11.8718 14.7017 14.7017 19.6381 19.7029 19.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.2231 0.0857 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562-0.5342 ( 3390 PWs) bands (ev): -83.4551 -46.8995 -46.8992 -46.8992 -20.7557 -6.1510 -5.8199 -5.5354 -3.2239 -2.9551 -2.8580 4.7099 6.0176 6.1687 6.6773 7.0715 7.2323 10.6204 10.7779 11.0127 11.9091 11.9569 12.0519 14.6774 15.2954 19.5307 19.5992 19.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.0593 0.0352 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562-0.5342-0.5342 ( 3376 PWs) bands (ev): -83.4551 -46.8995 -46.8995 -46.8991 -20.7468 -5.7592 -5.7592 -5.7288 -3.2045 -3.1173 -3.1173 4.4404 5.8735 6.1228 6.7118 7.0801 7.0801 10.9044 10.9044 11.2678 12.0800 12.0800 12.0849 14.9422 15.6792 19.0769 19.3587 19.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9618 0.0071 0.0071 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5342-0.5342-0.5342 ( 3448 PWs) bands (ev): -83.4551 -46.8994 -46.8994 -46.8994 -20.7382 -5.6083 -5.6083 -5.6083 -3.3491 -3.3491 -3.3491 4.1694 5.8775 5.8775 6.9734 6.9734 6.9734 11.2943 11.2943 11.2943 12.1862 12.1862 12.1862 15.6810 15.6810 18.7729 18.7729 18.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.9489 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6087 ev ! total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 5.5E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -252.07020427 Ry hartree contribution = 152.63010414 Ry xc contribution = -72.19447821 Ry ewald contribution = -293.59943383 Ry smearing contrib. (-TS) = -0.01051398 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell convergence has been achieved in 49 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.333E-02 3.322E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -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): 3.333E-02 3.322E-02 total stress (Ry/bohr**3) (kbar) P= 38.08 0.00025887 0.00000000 0.00000000 38.08 0.00 0.00 0.00000000 0.00025887 0.00000000 0.00 38.08 0.00 0.00000000 0.00000000 0.00025887 0.00 0.00 38.08 kinetic stress (kbar) 29687.59 0.00 0.00 0.00 29687.59 0.00 0.00 0.00 29687.59 local stress (kbar) -14645.91 -0.00 0.00 -0.00 -14645.91 -0.00 0.00 -0.00 -14645.91 nonloc. stress (kbar) 13202.26 0.00 0.00 0.00 13202.26 0.00 0.00 0.00 13202.26 hartree stress (kbar) 21138.73 0.00 -0.00 0.00 21138.73 0.00 -0.00 0.00 21138.73 exc-cor stress (kbar) -3261.28 -0.00 0.00 -0.00 -3261.28 0.00 0.00 0.00 -3261.28 corecor stress (kbar) -5420.83 0.00 -0.00 0.00 -5420.83 -0.00 -0.00 -0.00 -5420.83 ewald stress (kbar) -40662.48 0.00 0.00 0.00 -40662.48 0.00 0.00 0.00 -40662.48 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -465.2348766571 Ry enthalpy new = -465.2445261594 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0333475148 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 363.54834 a.u.^3 ( 53.87230 Ang^3 ) CELL_PARAMETERS (angstrom) 3.776781428 0.000000000 0.000000000 0.000000000 3.776781428 0.000000000 0.000000000 0.000000000 3.776781428 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.888390714 1.888390714 1.888390714 O 1.888390714 1.888390714 0.000000000 O 1.888390714 0.000000000 1.888390714 O 0.000000000 1.888390714 1.888390714 Writing output data file aiida.save Check: negative starting charge=(component1): -0.064033 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000018 0.000000 Check: negative starting charge=(component1): -0.064067 negative rho (up, down): 3.419E-02 3.407E-02 extrapolated charge 46.14847, renormalised to 45.00000 total cpu time spent up to now is 902.7 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 3.292E-02 3.285E-02 Magnetic moment per site: atom: 1 charge: 7.5679 magn: -0.0023 constr: 0.0000 atom: 2 charge: 12.9152 magn: 1.8870 constr: 0.0000 atom: 3 charge: 5.2938 magn: 0.0902 constr: 0.0000 atom: 4 charge: 5.2938 magn: 0.0902 constr: 0.0000 atom: 5 charge: 5.2938 magn: 0.0902 constr: 0.0000 total cpu time spent up to now is 911.6 secs total energy = -463.22517314 Ry Harris-Foulkes estimate = -459.74427734 Ry estimated scf accuracy < 1.96654992 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 3.2 negative rho (up, down): 3.290E-02 3.284E-02 Magnetic moment per site: atom: 1 charge: 7.5367 magn: -0.0011 constr: 0.0000 atom: 2 charge: 13.6517 magn: 1.6107 constr: 0.0000 atom: 3 charge: 5.1295 magn: 0.0926 constr: 0.0000 atom: 4 charge: 5.1295 magn: 0.0926 constr: 0.0000 atom: 5 charge: 5.1295 magn: 0.0926 constr: 0.0000 total cpu time spent up to now is 919.2 secs total energy = -464.79085365 Ry Harris-Foulkes estimate = -471.55460630 Ry estimated scf accuracy < 25.91816932 Ry total magnetization = 0.47 Bohr mag/cell absolute magnetization = 0.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 2.7 negative rho (up, down): 3.296E-02 3.291E-02 Magnetic moment per site: atom: 1 charge: 7.5191 magn: -0.0002 constr: 0.0000 atom: 2 charge: 13.8944 magn: 1.4271 constr: 0.0000 atom: 3 charge: 5.1074 magn: 0.1111 constr: 0.0000 atom: 4 charge: 5.1074 magn: 0.1111 constr: 0.0000 atom: 5 charge: 5.1074 magn: 0.1111 constr: 0.0000 total cpu time spent up to now is 926.6 secs total energy = -465.06318778 Ry Harris-Foulkes estimate = -465.79393302 Ry estimated scf accuracy < 6.25002314 Ry total magnetization = 0.87 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 1.0 negative rho (up, down): 3.302E-02 3.294E-02 Magnetic moment per site: atom: 1 charge: 7.5035 magn: 0.0036 constr: 0.0000 atom: 2 charge: 13.8518 magn: 1.4991 constr: 0.0000 atom: 3 charge: 5.1500 magn: 0.1232 constr: 0.0000 atom: 4 charge: 5.1500 magn: 0.1232 constr: 0.0000 atom: 5 charge: 5.1500 magn: 0.1232 constr: 0.0000 total cpu time spent up to now is 933.7 secs total energy = -465.29522908 Ry Harris-Foulkes estimate = -465.28449392 Ry estimated scf accuracy < 0.28758878 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 1.7 negative rho (up, down): 3.311E-02 3.301E-02 Magnetic moment per site: atom: 1 charge: 7.4966 magn: 0.0071 constr: 0.0000 atom: 2 charge: 13.8848 magn: 1.4738 constr: 0.0000 atom: 3 charge: 5.1536 magn: 0.1502 constr: 0.0000 atom: 4 charge: 5.1536 magn: 0.1502 constr: 0.0000 atom: 5 charge: 5.1536 magn: 0.1502 constr: 0.0000 total cpu time spent up to now is 940.8 secs total energy = -465.27438100 Ry Harris-Foulkes estimate = -465.32048830 Ry estimated scf accuracy < 1.24802735 Ry total magnetization = 1.76 Bohr mag/cell absolute magnetization = 1.79 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 1.0 negative rho (up, down): 3.318E-02 3.307E-02 Magnetic moment per site: atom: 1 charge: 7.4938 magn: 0.0081 constr: 0.0000 atom: 2 charge: 13.9042 magn: 1.5054 constr: 0.0000 atom: 3 charge: 5.1559 magn: 0.1718 constr: 0.0000 atom: 4 charge: 5.1559 magn: 0.1718 constr: 0.0000 atom: 5 charge: 5.1559 magn: 0.1718 constr: 0.0000 total cpu time spent up to now is 947.8 secs total energy = -465.26095304 Ry Harris-Foulkes estimate = -465.28207252 Ry estimated scf accuracy < 0.54872033 Ry total magnetization = 2.01 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 1.0 negative rho (up, down): 3.322E-02 3.311E-02 Magnetic moment per site: atom: 1 charge: 7.4904 magn: 0.0088 constr: 0.0000 atom: 2 charge: 13.9179 magn: 1.5224 constr: 0.0000 atom: 3 charge: 5.1588 magn: 0.1780 constr: 0.0000 atom: 4 charge: 5.1588 magn: 0.1780 constr: 0.0000 atom: 5 charge: 5.1588 magn: 0.1780 constr: 0.0000 total cpu time spent up to now is 954.8 secs total energy = -465.25297799 Ry Harris-Foulkes estimate = -465.26433570 Ry estimated scf accuracy < 0.25270310 Ry total magnetization = 2.13 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 1.0 negative rho (up, down): 3.325E-02 3.314E-02 Magnetic moment per site: atom: 1 charge: 7.4889 magn: 0.0088 constr: 0.0000 atom: 2 charge: 13.9285 magn: 1.5347 constr: 0.0000 atom: 3 charge: 5.1612 magn: 0.1724 constr: 0.0000 atom: 4 charge: 5.1612 magn: 0.1724 constr: 0.0000 atom: 5 charge: 5.1612 magn: 0.1724 constr: 0.0000 total cpu time spent up to now is 961.9 secs total energy = -465.24864190 Ry Harris-Foulkes estimate = -465.25474830 Ry estimated scf accuracy < 0.11310462 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.0 negative rho (up, down): 3.325E-02 3.313E-02 Magnetic moment per site: atom: 1 charge: 7.4888 magn: 0.0090 constr: 0.0000 atom: 2 charge: 13.9287 magn: 1.5323 constr: 0.0000 atom: 3 charge: 5.1609 magn: 0.1756 constr: 0.0000 atom: 4 charge: 5.1609 magn: 0.1756 constr: 0.0000 atom: 5 charge: 5.1609 magn: 0.1756 constr: 0.0000 total cpu time spent up to now is 969.0 secs total energy = -465.24977467 Ry Harris-Foulkes estimate = -465.24967426 Ry estimated scf accuracy < 0.04652967 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4827 magn: 0.0081 constr: 0.0000 atom: 2 charge: 13.9574 magn: 1.6046 constr: 0.0000 atom: 3 charge: 5.1735 magn: 0.1222 constr: 0.0000 atom: 4 charge: 5.1735 magn: 0.1222 constr: 0.0000 atom: 5 charge: 5.1735 magn: 0.1222 constr: 0.0000 total cpu time spent up to now is 976.0 secs total energy = -465.23688348 Ry Harris-Foulkes estimate = -465.24979792 Ry estimated scf accuracy < 0.04818534 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.9 negative rho (up, down): 3.331E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4847 magn: 0.0064 constr: 0.0000 atom: 2 charge: 13.9449 magn: 1.6581 constr: 0.0000 atom: 3 charge: 5.1762 magn: 0.0897 constr: 0.0000 atom: 4 charge: 5.1762 magn: 0.0897 constr: 0.0000 atom: 5 charge: 5.1762 magn: 0.0897 constr: 0.0000 total cpu time spent up to now is 983.2 secs total energy = -465.24529164 Ry Harris-Foulkes estimate = -465.24625901 Ry estimated scf accuracy < 0.01202735 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.4 negative rho (up, down): 3.333E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4842 magn: 0.0083 constr: 0.0000 atom: 2 charge: 13.9418 magn: 1.6662 constr: 0.0000 atom: 3 charge: 5.1753 magn: 0.1214 constr: 0.0000 atom: 4 charge: 5.1753 magn: 0.1214 constr: 0.0000 atom: 5 charge: 5.1753 magn: 0.1214 constr: 0.0000 total cpu time spent up to now is 990.3 secs total energy = -465.24529338 Ry Harris-Foulkes estimate = -465.24551268 Ry estimated scf accuracy < 0.00627079 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.1 negative rho (up, down): 3.333E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4860 magn: 0.0099 constr: 0.0000 atom: 2 charge: 13.9375 magn: 1.6929 constr: 0.0000 atom: 3 charge: 5.1746 magn: 0.1354 constr: 0.0000 atom: 4 charge: 5.1746 magn: 0.1354 constr: 0.0000 atom: 5 charge: 5.1746 magn: 0.1354 constr: 0.0000 total cpu time spent up to now is 997.4 secs total energy = -465.24542261 Ry Harris-Foulkes estimate = -465.24547560 Ry estimated scf accuracy < 0.00160802 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 1.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4883 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9345 magn: 1.7225 constr: 0.0000 atom: 3 charge: 5.1737 magn: 0.1518 constr: 0.0000 atom: 4 charge: 5.1737 magn: 0.1518 constr: 0.0000 atom: 5 charge: 5.1737 magn: 0.1518 constr: 0.0000 total cpu time spent up to now is 1004.5 secs total energy = -465.24551591 Ry Harris-Foulkes estimate = -465.24549340 Ry estimated scf accuracy < 0.00034968 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-07, avg # of iterations = 1.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4880 magn: 0.0106 constr: 0.0000 atom: 2 charge: 13.9348 magn: 1.7252 constr: 0.0000 atom: 3 charge: 5.1731 magn: 0.1611 constr: 0.0000 atom: 4 charge: 5.1731 magn: 0.1611 constr: 0.0000 atom: 5 charge: 5.1731 magn: 0.1611 constr: 0.0000 total cpu time spent up to now is 1011.6 secs total energy = -465.24556282 Ry Harris-Foulkes estimate = -465.24556139 Ry estimated scf accuracy < 0.00014826 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.2 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4880 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7252 constr: 0.0000 atom: 3 charge: 5.1728 magn: 0.1638 constr: 0.0000 atom: 4 charge: 5.1728 magn: 0.1638 constr: 0.0000 atom: 5 charge: 5.1728 magn: 0.1638 constr: 0.0000 total cpu time spent up to now is 1018.8 secs total energy = -465.24557684 Ry Harris-Foulkes estimate = -465.24556830 Ry estimated scf accuracy < 0.00015410 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4880 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9355 magn: 1.7252 constr: 0.0000 atom: 3 charge: 5.1728 magn: 0.1632 constr: 0.0000 atom: 4 charge: 5.1728 magn: 0.1632 constr: 0.0000 atom: 5 charge: 5.1728 magn: 0.1632 constr: 0.0000 total cpu time spent up to now is 1025.8 secs total energy = -465.24557760 Ry Harris-Foulkes estimate = -465.24558205 Ry estimated scf accuracy < 0.00030508 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.0 negative rho (up, down): 3.336E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4846 magn: 0.0076 constr: 0.0000 atom: 2 charge: 13.9369 magn: 1.7026 constr: 0.0000 atom: 3 charge: 5.1749 magn: 0.1552 constr: 0.0000 atom: 4 charge: 5.1749 magn: 0.1552 constr: 0.0000 atom: 5 charge: 5.1749 magn: 0.1552 constr: 0.0000 total cpu time spent up to now is 1032.9 secs total energy = -465.24546166 Ry Harris-Foulkes estimate = -465.24557807 Ry estimated scf accuracy < 0.00025415 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.2 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4837 magn: 0.0030 constr: 0.0000 atom: 2 charge: 13.9406 magn: 1.7238 constr: 0.0000 atom: 3 charge: 5.1743 magn: 0.1721 constr: 0.0000 atom: 4 charge: 5.1743 magn: 0.1721 constr: 0.0000 atom: 5 charge: 5.1743 magn: 0.1721 constr: 0.0000 total cpu time spent up to now is 1040.3 secs total energy = -465.24545324 Ry Harris-Foulkes estimate = -465.24552120 Ry estimated scf accuracy < 0.00012860 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.6 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4838 magn: 0.0042 constr: 0.0000 atom: 2 charge: 13.9404 magn: 1.7218 constr: 0.0000 atom: 3 charge: 5.1745 magn: 0.1689 constr: 0.0000 atom: 4 charge: 5.1745 magn: 0.1689 constr: 0.0000 atom: 5 charge: 5.1745 magn: 0.1689 constr: 0.0000 total cpu time spent up to now is 1047.6 secs total energy = -465.24550732 Ry Harris-Foulkes estimate = -465.24550469 Ry estimated scf accuracy < 0.00006141 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4836 magn: 0.0086 constr: 0.0000 atom: 2 charge: 13.9404 magn: 1.7253 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1618 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1618 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1618 constr: 0.0000 total cpu time spent up to now is 1054.6 secs total energy = -465.24550873 Ry Harris-Foulkes estimate = -465.24550860 Ry estimated scf accuracy < 0.00003743 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4834 magn: 0.0096 constr: 0.0000 atom: 2 charge: 13.9408 magn: 1.7255 constr: 0.0000 atom: 3 charge: 5.1753 magn: 0.1604 constr: 0.0000 atom: 4 charge: 5.1753 magn: 0.1604 constr: 0.0000 atom: 5 charge: 5.1753 magn: 0.1604 constr: 0.0000 total cpu time spent up to now is 1061.9 secs total energy = -465.24551512 Ry Harris-Foulkes estimate = -465.24551477 Ry estimated scf accuracy < 0.00000086 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.9 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4834 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9408 magn: 1.7257 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1599 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1599 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1599 constr: 0.0000 total cpu time spent up to now is 1069.4 secs total energy = -465.24551547 Ry Harris-Foulkes estimate = -465.24551540 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 1.5 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9410 magn: 1.7261 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1593 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1593 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1593 constr: 0.0000 total cpu time spent up to now is 1076.7 secs total energy = -465.24551549 Ry Harris-Foulkes estimate = -465.24551551 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 2.9 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0102 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1084.4 secs total energy = -465.24551552 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1091.8 secs total energy = -465.24551553 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 5.2E-11 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 3.5 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1099.5 secs total energy = -465.24551553 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 1.4E-12 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1106.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -86.2730 -49.6090 -49.6090 -49.6090 -21.3651 -7.6845 -5.9950 -5.9950 -3.4304 -3.4304 -3.4304 6.4199 6.4199 6.4199 7.6614 7.6614 7.6614 8.8950 8.8950 9.2215 9.2215 9.2215 10.0357 10.0357 10.0357 16.3702 16.3702 17.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1765 ( 3395 PWs) bands (ev): -86.2730 -49.6092 -49.6090 -49.6090 -21.3548 -7.6744 -6.1130 -5.9822 -3.4071 -3.4071 -3.2409 5.7716 6.3973 6.3973 7.3868 7.3868 7.6680 8.6656 8.8814 8.9856 9.3735 9.3735 10.0587 10.0587 10.5256 16.8691 16.8846 18.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3530 ( 3422 PWs) bands (ev): -86.2731 -49.6095 -49.6089 -49.6089 -21.3340 -7.6956 -6.2396 -5.9563 -3.3595 -3.3595 -2.9283 4.8364 6.3809 6.3809 6.9193 6.9193 7.6813 8.1185 8.5252 8.9057 9.4652 9.4652 10.2259 10.2259 11.2862 17.9160 18.0502 20.0178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2609 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5296 ( 3394 PWs) bands (ev): -86.2731 -49.6096 -49.6089 -49.6089 -21.3235 -7.7280 -6.2558 -5.9432 -3.3353 -3.3353 -2.7973 4.4598 6.4229 6.4229 6.6643 6.6643 7.6880 7.8527 8.3316 8.9047 9.4591 9.4591 10.3409 10.3409 11.5876 18.4510 18.7691 20.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.1765 ( 3389 PWs) bands (ev): -86.2730 -49.6091 -49.6091 -49.6089 -21.3449 -7.6324 -6.1844 -6.0187 -3.3837 -3.3155 -3.1823 5.6659 5.8450 6.3759 6.9707 7.2143 7.6063 8.6033 8.8840 9.2939 9.3100 9.5318 9.8979 10.0365 11.1539 17.2464 17.3699 18.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5189 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.3530 ( 3394 PWs) bands (ev): -86.2731 -49.6095 -49.6091 -49.6089 -21.3249 -7.5809 -6.3292 -6.0018 -3.3363 -3.2754 -2.9774 4.8100 5.7655 6.3472 6.3598 6.8214 7.5814 8.3381 8.7712 8.9875 9.6382 9.7793 10.0762 10.1447 11.9225 18.1330 18.5325 19.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765-0.5296 ( 3386 PWs) bands (ev): -86.2731 -49.6096 -49.6090 -49.6088 -21.3149 -7.5775 -6.3594 -5.9915 -3.3121 -3.2693 -2.8832 4.4346 5.8324 6.0123 6.4052 6.5838 7.5794 8.2553 8.6631 8.8317 9.6241 9.8770 10.2520 10.2684 12.2167 18.6841 19.2476 20.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530 0.3530 ( 3387 PWs) bands (ev): -86.2731 -49.6094 -49.6094 -49.6088 -21.3067 -7.3189 -6.5070 -6.1052 -3.2890 -3.1451 -3.0504 4.6259 4.9975 5.5796 6.3309 6.5878 7.4575 8.4653 8.8717 9.5820 9.9005 9.9686 10.0211 10.0350 12.9270 18.6791 19.7748 20.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530-0.5296 ( 3394 PWs) bands (ev): -86.2731 -49.6096 -49.6094 -49.6088 -21.2975 -7.1711 -6.5554 -6.2068 -3.2650 -3.1424 -3.0265 4.3203 4.9119 5.2653 6.3613 6.4191 7.4187 8.6778 8.7689 9.5624 9.9061 10.0519 10.0983 10.2416 13.3405 19.1920 19.6179 20.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5296-0.5296 ( 3388 PWs) bands (ev): -86.2732 -49.6095 -49.6095 -49.6087 -21.2888 -6.6486 -6.6486 -6.6432 -3.2410 -3.0806 -3.0806 4.1271 4.6559 4.9801 6.3353 6.3353 7.3581 8.8744 8.8744 9.6993 10.0315 10.0315 10.0769 10.3939 13.8377 19.3273 19.4858 20.9911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.1765 ( 3410 PWs) bands (ev): -86.2731 -49.6091 -49.6091 -49.6091 -21.3353 -7.5721 -6.1443 -6.1443 -3.3489 -3.3489 -3.0882 5.5461 5.8472 5.8472 6.9028 6.9028 7.1989 8.9689 8.9689 9.3464 9.4241 9.4241 9.5112 11.1234 11.1234 17.6458 17.6458 18.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5815 0.5815 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.3530 ( 3406 PWs) bands (ev): -86.2731 -49.6094 -49.6090 -49.6090 -21.3162 -7.4682 -6.3393 -6.0599 -3.4207 -3.2313 -2.9891 4.7893 5.6782 5.8608 6.3372 6.4625 7.0642 8.8598 8.8615 9.2209 9.4587 9.8335 10.0289 11.0264 12.1046 18.4052 18.6624 19.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7611 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765-0.5296 ( 3378 PWs) bands (ev): -86.2731 -49.6096 -49.6090 -49.6090 -21.3065 -7.4315 -6.4045 -6.0153 -3.4595 -3.1423 -2.9880 4.4147 5.8535 5.8687 5.8785 6.2788 7.0732 8.7680 8.8556 9.0341 9.4528 10.1016 10.3346 10.9259 12.4566 18.9641 19.1825 20.2119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8911 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530 0.3530 ( 3375 PWs) bands (ev): -86.2731 -49.6093 -49.6093 -49.6090 -21.2985 -7.2055 -6.4290 -6.1342 -3.4454 -3.2734 -3.0316 4.6228 5.0015 5.6130 5.9529 6.3629 6.5983 8.9463 9.2691 9.6378 9.8006 9.8383 10.0755 11.3967 12.9150 18.8908 19.4225 19.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1122 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530-0.5296 ( 3382 PWs) bands (ev): -86.2732 -49.6095 -49.6093 -49.6089 -21.2897 -7.0409 -6.5034 -6.1695 -3.4804 -3.1738 -3.1531 4.3071 4.9225 5.4056 5.9764 6.1866 6.5435 9.1374 9.1501 9.6654 9.8375 10.0558 10.3120 11.3825 13.3446 19.3916 19.4221 19.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1269 0.0000 0.0000 0.0000 0.0000 k = 0.1765-0.5296-0.5296 ( 3392 PWs) bands (ev): -86.2732 -49.6095 -49.6095 -49.6089 -21.2812 -6.5566 -6.5566 -6.5431 -3.3951 -3.2507 -3.2507 4.1063 4.6589 5.2092 6.1685 6.1685 6.2161 9.2777 9.2777 9.8028 10.0848 10.0848 10.4166 11.3859 13.8402 19.0371 19.7960 20.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.1233 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530 0.3530 ( 3380 PWs) bands (ev): -86.2732 -49.6093 -49.6093 -49.6093 -21.2821 -6.9266 -6.2530 -6.2530 -3.5489 -3.5489 -3.1826 4.4964 5.0104 5.0104 5.7607 6.0457 6.0457 9.7380 9.7380 9.7395 9.9505 9.9505 10.1409 12.8773 12.8773 18.9972 19.0796 19.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530-0.5296 ( 3390 PWs) bands (ev): -86.2732 -49.6095 -49.6093 -49.6093 -21.2739 -6.7062 -6.3971 -6.1514 -3.6995 -3.4689 -3.3788 4.1827 4.8926 5.0154 5.6221 5.9230 6.0598 9.8276 9.8420 9.9311 9.9709 10.0996 10.3702 12.8483 13.4611 18.8967 18.9629 19.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530-0.5296-0.5296 ( 3376 PWs) bands (ev): -86.2732 -49.6094 -49.6094 -49.6092 -21.2660 -6.3435 -6.3435 -6.3298 -3.6816 -3.6148 -3.6148 3.9507 4.6650 4.9837 5.6306 5.9215 5.9215 9.9973 9.9973 10.0426 10.2330 10.2330 10.4627 13.1065 13.8452 18.4739 18.7280 18.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5296-0.5296-0.5296 ( 3448 PWs) bands (ev): -86.2732 -49.6094 -49.6094 -49.6094 -21.2583 -6.2157 -6.2157 -6.2157 -3.8156 -3.8156 -3.8156 3.7257 4.6681 4.6681 5.8232 5.8232 5.8232 10.1811 10.1811 10.1811 10.4861 10.4861 10.4861 13.8477 13.8477 18.1776 18.1776 18.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -83.8212 -47.2624 -47.2624 -47.2624 -21.3529 -7.4145 -5.6674 -5.6674 -3.4141 -3.4141 -3.4141 6.6181 6.6181 6.6181 9.5858 9.5858 9.5858 9.5918 9.5918 9.5918 10.3314 10.3314 10.3314 10.9141 10.9141 16.4487 16.4487 17.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9021 0.9021 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1765 ( 3395 PWs) bands (ev): -83.8212 -47.2627 -47.2624 -47.2624 -21.3427 -7.4099 -5.8029 -5.6541 -3.3912 -3.3912 -3.2057 6.1954 6.6161 6.6161 8.7289 8.7289 9.3210 9.4222 9.5971 9.9529 9.9529 10.7263 10.7263 10.9187 11.8643 16.9481 16.9846 18.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.8979 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3530 ( 3422 PWs) bands (ev): -83.8212 -47.2632 -47.2623 -47.2623 -21.3223 -7.4442 -5.9451 -5.6273 -3.3445 -3.3445 -2.8746 5.4911 6.6161 6.6161 8.0454 8.0454 8.5260 8.8552 9.6201 9.8198 9.8198 10.9241 11.3577 11.3577 12.7563 18.0519 18.1391 20.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8928 0.1558 0.1558 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5296 ( 3394 PWs) bands (ev): -83.8213 -47.2634 -47.2623 -47.2623 -21.3120 -7.4834 -5.9645 -5.6137 -3.3208 -3.3208 -2.7396 5.1911 6.6196 6.6196 7.7845 7.7845 8.1686 8.6495 9.6316 9.7446 9.7446 10.9260 11.6066 11.6066 13.0792 18.6039 18.8752 21.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8909 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.1765 ( 3389 PWs) bands (ev): -83.8212 -47.2626 -47.2626 -47.2623 -21.3330 -7.3711 -5.8854 -5.6966 -3.3684 -3.2781 -3.1521 5.9890 6.3971 6.6316 8.0133 8.4637 9.1116 9.2254 9.5124 9.7959 10.5996 10.6361 10.7171 11.3861 12.3865 17.3513 17.4566 18.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9969 0.9897 0.1231 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.3530 ( 3394 PWs) bands (ev): -83.8213 -47.2631 -47.2625 -47.2623 -21.3133 -7.3283 -6.0472 -5.6792 -3.3220 -3.2421 -2.9271 5.3930 6.2930 6.6731 7.1778 7.9111 8.7662 8.8787 9.3707 9.6192 10.5791 11.1871 11.3075 11.4947 13.2539 18.2598 18.6257 19.9160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.4501 0.2263 0.0424 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765-0.5296 ( 3386 PWs) bands (ev): -83.8213 -47.2633 -47.2625 -47.2622 -21.3035 -7.3306 -6.0812 -5.6680 -3.2985 -3.2399 -2.8258 5.1113 6.3103 6.7039 6.7950 7.6606 8.6228 8.8054 9.2907 9.4711 10.5470 11.4731 11.5126 11.5549 13.5848 18.8299 19.3549 19.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0535 0.0346 0.0208 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530 0.3530 ( 3387 PWs) bands (ev): -83.8213 -47.2630 -47.2630 -47.2622 -21.2954 -7.0637 -6.2446 -5.7938 -3.2763 -3.0868 -3.0037 5.0630 5.8753 6.2923 6.8273 7.6108 8.2649 8.8717 9.2575 10.3671 11.1949 11.2213 11.2296 11.7263 14.2158 18.7898 19.8584 19.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4340 0.3809 0.3645 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530-0.5296 ( 3394 PWs) bands (ev): -83.8213 -47.2633 -47.2630 -47.2621 -21.2863 -6.9157 -6.2978 -5.9036 -3.2530 -3.0891 -2.9664 4.8285 5.7779 5.9385 6.9569 7.4172 8.0306 9.0244 9.1705 10.4750 11.1916 11.3826 11.4700 11.7715 14.6332 19.3210 19.6713 20.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.4408 0.1268 0.0553 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5296-0.5296 ( 3388 PWs) bands (ev): -83.8213 -47.2632 -47.2632 -47.2621 -21.2777 -6.3993 -6.3993 -6.3421 -3.2299 -3.0174 -3.0174 4.5962 5.6165 5.6240 7.2979 7.2979 7.5090 9.2181 9.2181 10.7945 11.4102 11.4349 11.4349 11.8283 15.1228 19.3724 19.6032 21.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.0994 0.0788 0.0788 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.1765 ( 3410 PWs) bands (ev): -83.8212 -47.2626 -47.2626 -47.2626 -21.3236 -7.3128 -5.8409 -5.8409 -3.3157 -3.3157 -3.0588 5.8006 6.4070 6.4070 7.9569 7.9569 8.1768 9.6546 9.6546 9.8892 10.5688 10.7187 10.7187 12.3727 12.3727 17.7434 17.7434 19.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.3530 ( 3406 PWs) bands (ev): -83.8213 -47.2631 -47.2625 -47.2625 -21.3047 -7.2148 -6.0593 -5.7463 -3.3975 -3.1907 -2.9468 5.2999 6.2339 6.4339 7.1124 7.3876 8.0587 9.4953 9.5022 9.7873 10.7050 11.1640 11.2658 12.3243 13.4272 18.5232 18.7488 19.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.4978 0.2965 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765-0.5296 ( 3378 PWs) bands (ev): -83.8213 -47.2633 -47.2625 -47.2625 -21.2952 -7.1822 -6.1313 -5.6956 -3.4422 -3.1095 -2.9322 5.0369 6.2915 6.4538 6.6382 7.1745 8.0957 9.3687 9.4634 9.6220 10.7194 11.4367 11.5738 12.2729 13.8071 19.1006 19.2632 20.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.0774 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530 0.3530 ( 3375 PWs) bands (ev): -83.8213 -47.2630 -47.2630 -47.2624 -21.2873 -6.9494 -6.1600 -5.8286 -3.4228 -3.2209 -2.9893 4.9897 5.8830 6.3288 6.5562 7.2924 7.4468 9.4748 9.7110 10.3719 11.1603 11.2764 11.2851 12.7656 14.2061 18.9854 19.5036 19.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5054 0.2777 0.2627 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530-0.5296 ( 3382 PWs) bands (ev): -83.8213 -47.2632 -47.2629 -47.2624 -21.2786 -6.7830 -6.2414 -5.8655 -3.4593 -3.1180 -3.1091 4.7525 5.7871 6.1109 6.5549 7.0810 7.4167 9.5992 9.6044 10.4952 11.2375 11.4096 11.5270 12.7876 14.6383 19.4535 19.5301 19.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.3492 0.0999 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765-0.5296-0.5296 ( 3392 PWs) bands (ev): -83.8214 -47.2632 -47.2632 -47.2623 -21.2702 -6.3004 -6.3004 -6.2436 -3.3799 -3.1928 -3.1928 4.5099 5.6203 5.8926 6.7444 7.0681 7.0681 9.6938 9.6938 10.8189 11.4805 11.4947 11.4947 12.8357 15.1245 19.0880 19.8998 20.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.0494 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530 0.3530 ( 3380 PWs) bands (ev): -83.8214 -47.2629 -47.2629 -47.2629 -21.2711 -6.6668 -5.9653 -5.9653 -3.5133 -3.5133 -3.1392 4.6946 5.9000 5.9000 6.5099 6.9011 6.9011 10.1579 10.1579 10.5375 11.3248 11.4387 11.4387 14.1752 14.1752 19.0671 19.1584 19.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.2001 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530-0.5296 ( 3390 PWs) bands (ev): -83.8214 -47.2631 -47.2629 -47.2629 -21.2630 -6.4389 -6.1255 -5.8498 -3.6771 -3.4232 -3.3376 4.4384 5.7626 5.9096 6.3869 6.7580 6.9216 10.2418 10.3897 10.6234 11.4722 11.5209 11.6124 14.1510 14.7528 18.9702 19.0444 19.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.0540 0.0314 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530-0.5296-0.5296 ( 3376 PWs) bands (ev): -83.8214 -47.2631 -47.2631 -47.2628 -21.2551 -6.0670 -6.0670 -6.0342 -3.6596 -3.5744 -3.5744 4.1758 5.6279 5.8648 6.4071 6.7663 6.7663 10.5151 10.5151 10.8688 11.6373 11.6373 11.6431 14.4079 15.1280 18.5358 18.8068 18.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9369 0.0069 0.0069 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5296-0.5296-0.5296 ( 3448 PWs) bands (ev): -83.8214 -47.2631 -47.2631 -47.2631 -21.2475 -5.9225 -5.9225 -5.9225 -3.7908 -3.7908 -3.7908 3.9113 5.6317 5.6317 6.6535 6.6535 6.6535 10.8942 10.8942 10.8942 11.7377 11.7377 11.7377 15.1297 15.1297 18.2373 18.2373 18.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.9188 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1630 ev ! total energy = -465.24551553 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 8.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -255.98350458 Ry hartree contribution = 153.88414055 Ry xc contribution = -72.11498176 Ry ewald contribution = -291.02060002 Ry smearing contrib. (-TS) = -0.01056972 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell convergence has been achieved in 28 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.334E-02 3.324E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -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): 3.334E-02 3.324E-02 total stress (Ry/bohr**3) (kbar) P= -6.08 -0.00004134 0.00000000 0.00000000 -6.08 0.00 0.00 0.00000000 -0.00004134 0.00000000 0.00 -6.08 0.00 0.00000000 0.00000000 -0.00004134 0.00 0.00 -6.08 kinetic stress (kbar) 28850.28 0.00 0.00 0.00 28850.28 0.00 0.00 0.00 28850.28 local stress (kbar) -14773.72 -0.00 -0.00 -0.00 -14773.72 -0.00 -0.00 -0.00 -14773.72 nonloc. stress (kbar) 12859.93 0.00 0.00 0.00 12859.93 0.00 0.00 0.00 12859.93 hartree stress (kbar) 20755.73 -0.00 -0.00 -0.00 20755.73 -0.00 -0.00 -0.00 20755.73 exc-cor stress (kbar) -3167.04 0.00 0.00 0.00 -3167.04 0.00 0.00 0.00 -3167.04 corecor stress (kbar) -5278.72 -0.00 -0.00 -0.00 -5278.72 -0.00 -0.00 -0.00 -5278.72 ewald stress (kbar) -39252.55 0.00 0.00 0.00 -39252.55 0.00 0.00 0.00 -39252.55 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 = 4 number of bfgs steps = 3 enthalpy old = -465.2445261594 Ry enthalpy new = -465.2455155278 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0046831732 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 362.21057 a.u.^3 ( 53.67407 Ang^3 ) CELL_PARAMETERS (angstrom) 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.886071606 1.886071606 1.886071606 O 1.886071606 1.886071606 0.000000000 O 1.886071606 -0.000000000 1.886071606 O 0.000000000 1.886071606 1.886071606 Writing output data file aiida.save Check: negative starting charge=(component1): -0.064067 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000018 0.000000 Check: negative starting charge=(component1): -0.064064 negative rho (up, down): 3.322E-02 3.312E-02 extrapolated charge 44.83761, renormalised to 45.00000 total cpu time spent up to now is 1169.3 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4698 magn: 0.0127 constr: 0.0000 atom: 2 charge: 14.2453 magn: 1.5237 constr: 0.0000 atom: 3 charge: 5.1035 magn: 0.1933 constr: 0.0000 atom: 4 charge: 5.1035 magn: 0.1933 constr: 0.0000 atom: 5 charge: 5.1035 magn: 0.1933 constr: 0.0000 total cpu time spent up to now is 1177.4 secs total energy = -465.08386018 Ry Harris-Foulkes estimate = -466.07949330 Ry estimated scf accuracy < 0.17676554 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.9 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4749 magn: 0.0100 constr: 0.0000 atom: 2 charge: 14.0018 magn: 1.5850 constr: 0.0000 atom: 3 charge: 5.1699 magn: 0.1772 constr: 0.0000 atom: 4 charge: 5.1699 magn: 0.1772 constr: 0.0000 atom: 5 charge: 5.1699 magn: 0.1772 constr: 0.0000 total cpu time spent up to now is 1185.1 secs total energy = -465.04465285 Ry Harris-Foulkes estimate = -465.80066705 Ry estimated scf accuracy < 3.25754396 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.3 negative rho (up, down): 3.337E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0095 constr: 0.0000 atom: 2 charge: 13.9653 magn: 1.6487 constr: 0.0000 atom: 3 charge: 5.1697 magn: 0.1687 constr: 0.0000 atom: 4 charge: 5.1697 magn: 0.1687 constr: 0.0000 atom: 5 charge: 5.1697 magn: 0.1687 constr: 0.0000 total cpu time spent up to now is 1192.7 secs total energy = -465.24547838 Ry Harris-Foulkes estimate = -465.26848294 Ry estimated scf accuracy < 0.21031085 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 1.0 negative rho (up, down): 3.336E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4787 magn: 0.0096 constr: 0.0000 atom: 2 charge: 13.9538 magn: 1.6715 constr: 0.0000 atom: 3 charge: 5.1713 magn: 0.1660 constr: 0.0000 atom: 4 charge: 5.1713 magn: 0.1660 constr: 0.0000 atom: 5 charge: 5.1713 magn: 0.1660 constr: 0.0000 total cpu time spent up to now is 1199.7 secs total energy = -465.24698202 Ry Harris-Foulkes estimate = -465.25055680 Ry estimated scf accuracy < 0.05469133 Ry total magnetization = 2.41 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4789 magn: 0.0096 constr: 0.0000 atom: 2 charge: 13.9491 magn: 1.6839 constr: 0.0000 atom: 3 charge: 5.1714 magn: 0.1642 constr: 0.0000 atom: 4 charge: 5.1714 magn: 0.1642 constr: 0.0000 atom: 5 charge: 5.1714 magn: 0.1642 constr: 0.0000 total cpu time spent up to now is 1206.8 secs total energy = -465.24653374 Ry Harris-Foulkes estimate = -465.24771134 Ry estimated scf accuracy < 0.02335608 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9476 magn: 1.6875 constr: 0.0000 atom: 3 charge: 5.1714 magn: 0.1636 constr: 0.0000 atom: 4 charge: 5.1714 magn: 0.1636 constr: 0.0000 atom: 5 charge: 5.1714 magn: 0.1636 constr: 0.0000 total cpu time spent up to now is 1213.8 secs total energy = -465.24645016 Ry Harris-Foulkes estimate = -465.24669616 Ry estimated scf accuracy < 0.01269758 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4789 magn: 0.0099 constr: 0.0000 atom: 2 charge: 13.9448 magn: 1.6957 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1619 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1619 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1619 constr: 0.0000 total cpu time spent up to now is 1220.9 secs total energy = -465.24596691 Ry Harris-Foulkes estimate = -465.24647627 Ry estimated scf accuracy < 0.01017972 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4791 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9380 magn: 1.7126 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1583 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1583 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1583 constr: 0.0000 total cpu time spent up to now is 1228.0 secs total energy = -465.24524396 Ry Harris-Foulkes estimate = -465.24603399 Ry estimated scf accuracy < 0.00545104 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9366 magn: 1.7137 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1578 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1578 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1578 constr: 0.0000 total cpu time spent up to now is 1235.1 secs total energy = -465.24552910 Ry Harris-Foulkes estimate = -465.24555176 Ry estimated scf accuracy < 0.00016637 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.2 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9361 magn: 1.7146 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1574 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1574 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1574 constr: 0.0000 total cpu time spent up to now is 1242.4 secs total energy = -465.24554357 Ry Harris-Foulkes estimate = -465.24554536 Ry estimated scf accuracy < 0.00000594 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9363 magn: 1.7138 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1249.6 secs total energy = -465.24554495 Ry Harris-Foulkes estimate = -465.24554542 Ry estimated scf accuracy < 0.00000592 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9362 magn: 1.7123 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 1256.7 secs total energy = -465.24554478 Ry Harris-Foulkes estimate = -465.24554510 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 1.6 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9361 magn: 1.7122 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 1263.9 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554493 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7118 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1271.0 secs total energy = -465.24554490 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7117 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1278.3 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554491 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7117 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1285.4 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554491 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9360 magn: 1.7117 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 1292.5 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554491 Ry estimated scf accuracy < 9.7E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 1.8 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1299.6 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1307.0 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 1.6 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1314.2 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 1.4E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-13, avg # of iterations = 2.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1321.5 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 1.3E-11 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1328.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -86.2028 -49.5398 -49.5398 -49.5398 -21.2968 -7.6460 -5.9485 -5.9485 -3.3641 -3.3641 -3.3641 6.4670 6.4670 6.4670 7.7258 7.7258 7.7258 8.9714 8.9714 9.2732 9.2732 9.2732 10.0945 10.0945 10.0945 16.4311 16.4311 17.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 3395 PWs) bands (ev): -86.2028 -49.5400 -49.5398 -49.5398 -21.2863 -7.6362 -6.0670 -5.9355 -3.3404 -3.3404 -3.1727 5.8186 6.4440 6.4440 7.4460 7.4460 7.7326 8.7278 8.9521 9.0414 9.4285 9.4285 10.1187 10.1187 10.5975 16.9324 16.9484 18.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 3422 PWs) bands (ev): -86.2028 -49.5403 -49.5397 -49.5397 -21.2651 -7.6589 -6.1935 -5.9093 -3.2920 -3.2920 -2.8568 4.8810 6.4265 6.4265 6.9731 6.9731 7.7460 8.1720 8.5724 8.9822 9.5202 9.5202 10.2908 10.2908 11.3670 17.9852 18.1211 20.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2292 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 3394 PWs) bands (ev): -86.2028 -49.5405 -49.5397 -49.5397 -21.2544 -7.6922 -6.2091 -5.8961 -3.2674 -3.2674 -2.7245 4.5030 6.4660 6.4660 6.7183 6.7183 7.7528 7.9037 8.3774 8.9814 9.5133 9.5133 10.4083 10.4083 11.6709 18.5231 18.8467 21.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 3389 PWs) bands (ev): -86.2028 -49.5400 -49.5399 -49.5397 -21.2762 -7.5943 -6.1389 -5.9721 -3.3167 -3.2481 -3.1132 5.7107 5.8935 6.4226 7.0256 7.2715 7.6680 8.6628 8.9449 9.3562 9.3630 9.5906 9.9679 10.0968 11.2270 17.3116 17.4354 18.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4944 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 3394 PWs) bands (ev): -86.2028 -49.5403 -49.5399 -49.5397 -21.2558 -7.5434 -6.2839 -5.9550 -3.2684 -3.2074 -2.9065 4.8539 5.8118 6.3970 6.4061 6.8743 7.6415 8.3916 8.8303 9.0425 9.6974 9.8481 10.1436 10.2092 12.0023 18.2027 18.6048 19.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 3386 PWs) bands (ev): -86.2029 -49.5404 -49.5398 -49.5397 -21.2456 -7.5407 -6.3136 -5.9446 -3.2439 -3.2010 -2.8114 4.4775 5.8783 6.0599 6.4496 6.6364 7.6391 8.3076 8.7216 8.8858 9.6825 9.9495 10.3191 10.3341 12.2992 18.7567 19.3267 20.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 3387 PWs) bands (ev): -86.2029 -49.5402 -49.5402 -49.5396 -21.2373 -7.2801 -6.4631 -6.0587 -3.2204 -3.0760 -2.9802 4.6680 5.0436 5.6243 6.3783 6.6386 7.5116 8.5184 8.9270 9.6502 9.9653 10.0249 10.0992 10.0992 13.0101 18.7507 19.8484 19.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 3394 PWs) bands (ev): -86.2029 -49.5404 -49.5402 -49.5396 -21.2279 -7.1318 -6.5113 -6.1611 -3.1959 -3.0731 -2.9563 4.3621 4.9572 5.3078 6.4086 6.4691 7.4706 8.7319 8.8239 9.6291 9.9704 10.1307 10.1650 10.3011 13.4255 19.2662 19.6975 21.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 3388 PWs) bands (ev): -86.2029 -49.5403 -49.5403 -49.5396 -21.2191 -6.6054 -6.6054 -6.6007 -3.1715 -3.0109 -3.0109 4.1680 4.7003 5.0206 6.3840 6.3840 7.4069 8.9297 8.9297 9.7698 10.0981 10.0981 10.1570 10.4519 13.9245 19.4055 19.5610 21.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 3410 PWs) bands (ev): -86.2028 -49.5399 -49.5399 -49.5399 -21.2665 -7.5338 -6.0984 -6.0984 -3.2817 -3.2817 -3.0178 5.5889 5.8954 5.8954 6.9569 6.9569 7.2560 9.0281 9.0281 9.4092 9.4868 9.4868 9.5644 11.1966 11.1966 17.7125 17.7125 19.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5572 0.5572 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 3406 PWs) bands (ev): -86.2029 -49.5403 -49.5399 -49.5399 -21.2469 -7.4301 -6.2941 -6.0133 -3.3543 -3.1629 -2.9179 4.8327 5.7233 5.9084 6.3866 6.5140 7.1198 8.9175 8.9183 9.2773 9.5221 9.8977 10.0931 11.0999 12.1851 18.4754 18.7345 19.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7411 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 3378 PWs) bands (ev): -86.2029 -49.5404 -49.5398 -49.5398 -21.2371 -7.3938 -6.3591 -5.9684 -3.3934 -3.0723 -2.9175 4.4572 5.8990 5.9147 5.9256 6.3298 7.1290 8.8262 8.9117 9.0882 9.5160 10.1670 10.4009 10.9999 12.5397 19.0372 19.2591 20.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8783 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 3375 PWs) bands (ev): -86.2029 -49.5402 -49.5402 -49.5398 -21.2290 -7.1658 -6.3845 -6.0878 -3.3794 -3.2059 -2.9608 4.6647 5.0476 5.6581 6.0011 6.4134 6.6504 9.0016 9.3262 9.7058 9.8621 9.9060 10.1354 11.4744 12.9981 18.9632 19.4978 19.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0969 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 3382 PWs) bands (ev): -86.2029 -49.5403 -49.5401 -49.5397 -21.2199 -7.0006 -6.4590 -6.1234 -3.4148 -3.1054 -3.0836 4.3488 4.9679 5.4497 6.0238 6.2367 6.5954 9.1946 9.2055 9.7323 9.9042 10.1199 10.3742 11.4612 13.4297 19.4705 19.4979 19.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1092 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 3392 PWs) bands (ev): -86.2029 -49.5403 -49.5403 -49.5397 -21.2113 -6.5127 -6.5127 -6.4997 -3.3281 -3.1831 -3.1831 4.1471 4.7034 5.2529 6.2180 6.2180 6.2651 9.3346 9.3346 9.8737 10.1518 10.1518 10.4747 11.4661 13.9270 19.1142 19.8719 20.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1045 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 3380 PWs) bands (ev): -86.2029 -49.5401 -49.5401 -49.5401 -21.2123 -6.8852 -6.2071 -6.2071 -3.4845 -3.4845 -3.1139 4.5377 5.0564 5.0564 5.8078 6.0964 6.0964 9.7942 9.7942 9.8096 10.0199 10.0199 10.1975 12.9606 12.9606 19.0766 19.1552 19.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 3390 PWs) bands (ev): -86.2030 -49.5403 -49.5401 -49.5401 -21.2039 -6.6635 -6.3519 -6.1047 -3.6369 -3.4039 -3.3123 4.2234 4.9378 5.0613 5.6693 5.9738 6.1106 9.8948 9.8977 9.9976 10.0414 10.1602 10.4319 12.9316 13.5468 18.9746 19.0400 19.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 3376 PWs) bands (ev): -86.2030 -49.5402 -49.5402 -49.5400 -21.1958 -6.2979 -6.2979 -6.2844 -3.6187 -3.5514 -3.5514 3.9903 4.7096 5.0294 5.6796 5.9724 5.9724 10.0629 10.0629 10.1146 10.2960 10.2960 10.5211 13.1910 13.9321 18.5490 18.8047 18.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 3448 PWs) bands (ev): -86.2030 -49.5402 -49.5402 -49.5402 -21.1880 -6.1691 -6.1691 -6.1691 -3.7546 -3.7546 -3.7546 3.7641 4.7127 4.7127 5.8746 5.8746 5.8746 10.2538 10.2538 10.2538 10.5447 10.5447 10.5447 13.9346 13.9346 18.2519 18.2519 18.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -83.7714 -47.2130 -47.2130 -47.2130 -21.2845 -7.3796 -5.6248 -5.6248 -3.3476 -3.3476 -3.3476 6.6619 6.6619 6.6619 9.6342 9.6342 9.6342 9.6400 9.6400 9.6400 10.3862 10.3862 10.3862 10.9719 10.9719 16.5098 16.5098 17.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9052 0.9052 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 3395 PWs) bands (ev): -83.7714 -47.2132 -47.2129 -47.2129 -21.2741 -7.3752 -5.7606 -5.6114 -3.3243 -3.3243 -3.1376 6.2364 6.6593 6.6593 8.7736 8.7736 9.3675 9.4743 9.6457 10.0043 10.0043 10.7814 10.7814 10.9767 11.9267 17.0114 17.0482 18.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9009 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 3422 PWs) bands (ev): -83.7715 -47.2137 -47.2128 -47.2128 -21.2532 -7.4106 -5.9026 -5.5843 -3.2769 -3.2769 -2.8035 5.5273 6.6575 6.6575 8.0882 8.0882 8.5754 8.8991 9.6687 9.8705 9.8705 10.9822 11.4156 11.4156 12.8241 18.1206 18.2095 19.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.1601 0.1601 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 3394 PWs) bands (ev): -83.7715 -47.2139 -47.2128 -47.2128 -21.2427 -7.4507 -5.9215 -5.5706 -3.2528 -3.2528 -2.6673 5.2255 6.6597 6.6597 7.8270 7.8270 8.2168 8.6923 9.6804 9.7948 9.7948 10.9842 11.6659 11.6659 13.1492 18.6753 18.9520 21.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 3389 PWs) bands (ev): -83.7715 -47.2132 -47.2131 -47.2129 -21.2641 -7.3364 -5.8435 -5.6539 -3.3012 -3.2108 -3.0831 6.0291 6.4379 6.6742 8.0562 8.5066 9.1593 9.2743 9.5625 9.8470 10.6532 10.6904 10.7722 11.4466 12.4506 17.4164 17.5221 19.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9972 0.9906 0.1240 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 3394 PWs) bands (ev): -83.7715 -47.2137 -47.2131 -47.2128 -21.2441 -7.2941 -6.0054 -5.6363 -3.2540 -3.1741 -2.8565 5.4294 6.3323 6.7143 7.2184 7.9525 8.8139 8.9252 9.4203 9.6686 10.6328 11.2444 11.3650 11.5557 13.3225 18.3290 18.6975 20.0030 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 0.9989 0.4584 0.2323 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 3386 PWs) bands (ev): -83.7715 -47.2139 -47.2130 -47.2128 -21.2341 -7.2969 -6.0389 -5.6250 -3.2300 -3.1717 -2.7545 5.1460 6.3493 6.7440 6.8343 7.7019 8.6704 8.8514 9.3397 9.5195 10.6004 11.5342 11.5713 11.6138 13.6555 18.9019 19.4332 19.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0357 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 3387 PWs) bands (ev): -83.7715 -47.2136 -47.2136 -47.2127 -21.2258 -7.0280 -6.2040 -5.7512 -3.2075 -3.0181 -2.9338 5.0994 5.9108 6.3295 6.8680 7.6500 8.3097 8.9199 9.3090 10.4195 11.2520 11.2783 11.2865 11.7895 14.2874 18.8610 19.9344 19.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4427 0.3896 0.3732 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 3394 PWs) bands (ev): -83.7716 -47.2138 -47.2135 -47.2127 -21.2166 -6.8795 -6.2569 -5.8617 -3.1838 -3.0202 -2.8967 4.8640 5.8126 5.9740 6.9970 7.4562 8.0744 9.0749 9.2210 10.5279 11.2483 11.4406 11.5283 11.8351 14.7066 19.3946 19.7503 20.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4503 0.1305 0.0571 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 3388 PWs) bands (ev): -83.7716 -47.2138 -47.2138 -47.2126 -21.2079 -6.3592 -6.3592 -6.3035 -3.1603 -2.9482 -2.9482 4.6311 5.6497 5.6579 7.3358 7.3358 7.5541 9.2701 9.2701 10.8486 11.4685 11.4929 11.4929 11.8924 15.1979 19.4499 19.6779 21.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.1022 0.0814 0.0814 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 3410 PWs) bands (ev): -83.7715 -47.2131 -47.2131 -47.2131 -21.2546 -7.2779 -5.7987 -5.7987 -3.2486 -3.2486 -2.9886 5.8398 6.4475 6.4475 7.9989 7.9989 8.2227 9.7056 9.7056 9.9388 10.6234 10.7734 10.7734 12.4368 12.4368 17.8099 17.8099 19.1147 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 0.9991 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 3406 PWs) bands (ev): -83.7715 -47.2136 -47.2130 -47.2130 -21.2353 -7.1799 -6.0176 -5.7035 -3.3310 -3.1223 -2.8760 5.3366 6.2725 6.4735 7.1533 7.4288 8.1024 9.5466 9.5513 9.8363 10.7601 11.2209 11.3235 12.3883 13.4963 18.5931 18.8205 19.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5071 0.3031 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 3378 PWs) bands (ev): -83.7715 -47.2138 -47.2130 -47.2130 -21.2256 -7.1476 -6.0893 -5.6526 -3.3760 -3.0397 -2.8621 5.0721 6.3309 6.4927 6.6762 7.2159 8.1397 9.4197 9.5121 9.6698 10.7745 11.4949 11.6330 12.3369 13.8784 19.1732 19.3391 20.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.0798 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 3375 PWs) bands (ev): -83.7716 -47.2135 -47.2135 -47.2130 -21.2176 -6.9130 -6.1188 -5.7860 -3.3566 -3.1536 -2.9188 5.0267 5.9184 6.3660 6.5968 7.3330 7.4893 9.5240 9.7625 10.4240 11.2178 11.3341 11.3430 12.8322 14.2778 19.0575 19.5786 19.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5136 0.2842 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 3382 PWs) bands (ev): -83.7716 -47.2138 -47.2135 -47.2129 -21.2087 -6.7460 -6.2003 -5.8232 -3.3934 -3.0500 -3.0400 4.7886 5.8218 6.1478 6.5945 7.1219 7.4586 9.6494 9.6553 10.5480 11.2952 11.4680 11.5860 12.8545 14.7117 19.5316 19.6054 19.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3563 0.1027 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 3392 PWs) bands (ev): -83.7716 -47.2137 -47.2137 -47.2129 -21.2002 -6.2598 -6.2598 -6.2041 -3.3127 -3.1255 -3.1255 4.5454 5.6535 5.9293 6.7854 7.1083 7.1083 9.7454 9.7454 10.8732 11.5393 11.5535 11.5535 12.9032 15.1996 19.1644 19.9754 20.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.0508 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 3380 PWs) bands (ev): -83.7716 -47.2134 -47.2134 -47.2134 -21.2011 -6.6286 -5.9231 -5.9231 -3.4489 -3.4489 -3.0707 4.7325 5.9352 5.9352 6.5492 6.9431 6.9431 10.2097 10.2097 10.5903 11.3836 11.4978 11.4978 14.2469 14.2469 19.1458 19.2334 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2038 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 3390 PWs) bands (ev): -83.7716 -47.2137 -47.2134 -47.2134 -21.1928 -6.3996 -6.0838 -5.8069 -3.6143 -3.3584 -3.2712 4.4753 5.7971 5.9447 6.4265 6.8007 6.9639 10.2936 10.4428 10.6766 11.5319 11.5805 11.6725 14.2226 14.8267 19.0474 19.1208 19.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 3376 PWs) bands (ev): -83.7716 -47.2136 -47.2136 -47.2134 -21.1848 -6.0250 -6.0250 -5.9926 -3.5965 -3.5111 -3.5111 4.2117 5.6611 5.8997 6.4485 6.8090 6.8090 10.5684 10.5684 10.9233 11.6977 11.6977 11.7034 14.4807 15.2031 18.6103 18.8828 18.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9411 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 3448 PWs) bands (ev): -83.7717 -47.2136 -47.2136 -47.2136 -21.1771 -5.8796 -5.8796 -5.8796 -3.7295 -3.7295 -3.7295 3.9463 5.6649 5.6649 6.6970 6.6970 6.6970 10.9489 10.9489 10.9489 11.7989 11.7989 11.7989 15.2048 15.2048 18.3111 18.3111 18.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.9239 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2243 ev ! total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -255.44026517 Ry hartree contribution = 153.70944146 Ry xc contribution = -72.12571043 Ry ewald contribution = -291.37843810 Ry smearing contrib. (-TS) = -0.01057268 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.334E-02 3.324E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -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): 3.334E-02 3.324E-02 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000236 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000236 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000236 0.00 0.00 -0.35 kinetic stress (kbar) 28965.34 0.00 0.00 0.00 28965.34 0.00 0.00 0.00 28965.34 local stress (kbar) -14757.16 -0.00 -0.00 -0.00 -14757.16 0.00 -0.00 0.00 -14757.16 nonloc. stress (kbar) 12906.95 0.00 0.00 0.00 12906.95 0.00 0.00 0.00 12906.95 hartree stress (kbar) 20808.74 0.00 -0.00 0.00 20808.74 0.00 -0.00 0.00 20808.74 exc-cor stress (kbar) -3179.95 -0.00 0.00 -0.00 -3179.95 0.00 0.00 0.00 -3179.95 corecor stress (kbar) -5298.28 0.00 0.00 0.00 -5298.28 0.00 0.00 0.00 -5298.28 ewald stress (kbar) -39445.97 -0.00 0.00 -0.00 -39445.97 0.00 0.00 0.00 -39445.97 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 5 scf cycles and 4 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -465.2455449182 Ry Begin final coordinates new unit-cell volume = 362.21057 a.u.^3 ( 53.67407 Ang^3 ) CELL_PARAMETERS (angstrom) 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.886071606 1.886071606 1.886071606 O 1.886071606 1.886071606 0.000000000 O 1.886071606 -0.000000000 1.886071606 O 0.000000000 1.886071606 1.886071606 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 2425 973 293 89775 22743 3791 Generating pointlists ... new r_m : 0.1945 (alat units) 1.4702 (a.u.) for type 1 new r_m : 0.1945 (alat units) 1.4702 (a.u.) for type 2 new r_m : 0.2751 (alat units) 2.0792 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 362.2106 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.558905 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) = ( 0.943036 0.000000 0.000000 ) a(2) = ( 0.000000 0.943036 0.000000 ) a(3) = ( 0.000000 0.000000 0.943036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.060405 0.000000 0.000000 ) b(2) = ( 0.000000 1.060405 0.000000 ) b(3) = ( 0.000000 0.000000 1.060405 ) PseudoPot. # 1 for Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co tau( 2) = ( 0.4715179 0.4715179 0.4715179 ) 3 O tau( 3) = ( 0.4715179 0.4715179 0.0000000 ) 4 O tau( 4) = ( 0.4715179 -0.0000000 0.4715179 ) 5 O tau( 5) = ( 0.0000000 0.4715179 0.4715179 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co 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 0.1767342), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3534684), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5302026), wk = 0.0138889 k( 5) = ( 0.0000000 0.1767342 0.1767342), wk = 0.0555556 k( 6) = ( 0.0000000 0.1767342 0.3534684), wk = 0.1111111 k( 7) = ( 0.0000000 0.1767342 -0.5302026), wk = 0.0555556 k( 8) = ( 0.0000000 0.3534684 0.3534684), wk = 0.0555556 k( 9) = ( 0.0000000 0.3534684 -0.5302026), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5302026 -0.5302026), wk = 0.0138889 k( 11) = ( 0.1767342 0.1767342 0.1767342), wk = 0.0370370 k( 12) = ( 0.1767342 0.1767342 0.3534684), wk = 0.1111111 k( 13) = ( 0.1767342 0.1767342 -0.5302026), wk = 0.0555556 k( 14) = ( 0.1767342 0.3534684 0.3534684), wk = 0.1111111 k( 15) = ( 0.1767342 0.3534684 -0.5302026), wk = 0.1111111 k( 16) = ( 0.1767342 -0.5302026 -0.5302026), wk = 0.0277778 k( 17) = ( 0.3534684 0.3534684 0.3534684), wk = 0.0370370 k( 18) = ( 0.3534684 0.3534684 -0.5302026), wk = 0.0555556 k( 19) = ( 0.3534684 -0.5302026 -0.5302026), wk = 0.0277778 k( 20) = ( -0.5302026 -0.5302026 -0.5302026), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1767342), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3534684), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5302026), wk = 0.0138889 k( 25) = ( 0.0000000 0.1767342 0.1767342), wk = 0.0555556 k( 26) = ( 0.0000000 0.1767342 0.3534684), wk = 0.1111111 k( 27) = ( 0.0000000 0.1767342 -0.5302026), wk = 0.0555556 k( 28) = ( 0.0000000 0.3534684 0.3534684), wk = 0.0555556 k( 29) = ( 0.0000000 0.3534684 -0.5302026), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5302026 -0.5302026), wk = 0.0138889 k( 31) = ( 0.1767342 0.1767342 0.1767342), wk = 0.0370370 k( 32) = ( 0.1767342 0.1767342 0.3534684), wk = 0.1111111 k( 33) = ( 0.1767342 0.1767342 -0.5302026), wk = 0.0555556 k( 34) = ( 0.1767342 0.3534684 0.3534684), wk = 0.1111111 k( 35) = ( 0.1767342 0.3534684 -0.5302026), wk = 0.1111111 k( 36) = ( 0.1767342 -0.5302026 -0.5302026), wk = 0.0277778 k( 37) = ( 0.3534684 0.3534684 0.3534684), wk = 0.0370370 k( 38) = ( 0.3534684 0.3534684 -0.5302026), wk = 0.0555556 k( 39) = ( 0.3534684 -0.5302026 -0.5302026), wk = 0.0277778 k( 40) = ( -0.5302026 -0.5302026 -0.5302026), 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: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 2897, 28) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.68 Mb ( 89775) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.95 Mb ( 2897, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035205 Check: negative starting charge=(component2): -0.028867 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.603E-02 2.954E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 1383.3 secs per-process dynamical memory: 106.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.7 negative rho (up, down): 3.305E-02 3.111E-02 Magnetic moment per site: atom: 1 charge: 7.4752 magn: 0.1995 constr: 0.0000 atom: 2 charge: 12.9430 magn: 4.9338 constr: 0.0000 atom: 3 charge: 5.5676 magn: 0.9662 constr: 0.0000 atom: 4 charge: 5.5676 magn: 0.9662 constr: 0.0000 atom: 5 charge: 5.5676 magn: 0.9662 constr: 0.0000 total cpu time spent up to now is 1391.0 secs total energy = -462.35895027 Ry Harris-Foulkes estimate = -465.28317881 Ry estimated scf accuracy < 5.52323165 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.79 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.323E-02 3.164E-02 Magnetic moment per site: atom: 1 charge: 7.4945 magn: 0.1622 constr: 0.0000 atom: 2 charge: 13.9138 magn: 3.9876 constr: 0.0000 atom: 3 charge: 5.2109 magn: 0.8911 constr: 0.0000 atom: 4 charge: 5.2109 magn: 0.8911 constr: 0.0000 atom: 5 charge: 5.2109 magn: 0.8911 constr: 0.0000 total cpu time spent up to now is 1397.1 secs total energy = -462.51306080 Ry Harris-Foulkes estimate = -471.78918037 Ry estimated scf accuracy < 29.68909507 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.367E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.5308 magn: 0.0048 constr: 0.0000 atom: 2 charge: 13.7855 magn: 2.9227 constr: 0.0000 atom: 3 charge: 5.1374 magn: 0.4160 constr: 0.0000 atom: 4 charge: 5.1374 magn: 0.4160 constr: 0.0000 atom: 5 charge: 5.1374 magn: 0.4160 constr: 0.0000 total cpu time spent up to now is 1403.0 secs total energy = -465.14230580 Ry Harris-Foulkes estimate = -465.15072267 Ry estimated scf accuracy < 0.24157325 Ry total magnetization = 3.89 Bohr mag/cell absolute magnetization = 4.14 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.7 negative rho (up, down): 3.348E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.4819 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.9422 magn: 2.3976 constr: 0.0000 atom: 3 charge: 5.1642 magn: 0.3392 constr: 0.0000 atom: 4 charge: 5.1642 magn: 0.3392 constr: 0.0000 atom: 5 charge: 5.1642 magn: 0.3392 constr: 0.0000 total cpu time spent up to now is 1408.9 secs total energy = -465.14202075 Ry Harris-Foulkes estimate = -465.29632198 Ry estimated scf accuracy < 0.87612751 Ry total magnetization = 3.25 Bohr mag/cell absolute magnetization = 3.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.0 negative rho (up, down): 3.340E-02 3.333E-02 Magnetic moment per site: atom: 1 charge: 7.4771 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.8817 magn: 2.1633 constr: 0.0000 atom: 3 charge: 5.1866 magn: 0.2226 constr: 0.0000 atom: 4 charge: 5.1866 magn: 0.2226 constr: 0.0000 atom: 5 charge: 5.1866 magn: 0.2226 constr: 0.0000 total cpu time spent up to now is 1414.6 secs total energy = -465.22720705 Ry Harris-Foulkes estimate = -465.24445941 Ry estimated scf accuracy < 0.05988884 Ry total magnetization = 3.08 Bohr mag/cell absolute magnetization = 3.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 negative rho (up, down): 3.334E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4731 magn: -0.0026 constr: 0.0000 atom: 2 charge: 13.9437 magn: 1.8682 constr: 0.0000 atom: 3 charge: 5.1725 magn: 0.1633 constr: 0.0000 atom: 4 charge: 5.1725 magn: 0.1633 constr: 0.0000 atom: 5 charge: 5.1725 magn: 0.1633 constr: 0.0000 total cpu time spent up to now is 1420.3 secs total energy = -465.23198756 Ry Harris-Foulkes estimate = -465.24967347 Ry estimated scf accuracy < 0.09934087 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.6 negative rho (up, down): 3.335E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0057 constr: 0.0000 atom: 2 charge: 13.9340 magn: 1.7866 constr: 0.0000 atom: 3 charge: 5.1719 magn: 0.1556 constr: 0.0000 atom: 4 charge: 5.1719 magn: 0.1556 constr: 0.0000 atom: 5 charge: 5.1719 magn: 0.1556 constr: 0.0000 total cpu time spent up to now is 1425.9 secs total energy = -465.24415324 Ry Harris-Foulkes estimate = -465.24559489 Ry estimated scf accuracy < 0.00877675 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.4 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4795 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9332 magn: 1.7354 constr: 0.0000 atom: 3 charge: 5.1719 magn: 0.1532 constr: 0.0000 atom: 4 charge: 5.1719 magn: 0.1532 constr: 0.0000 atom: 5 charge: 5.1719 magn: 0.1532 constr: 0.0000 total cpu time spent up to now is 1431.5 secs total energy = -465.24509341 Ry Harris-Foulkes estimate = -465.24508312 Ry estimated scf accuracy < 0.00007847 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.3 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9335 magn: 1.7224 constr: 0.0000 atom: 3 charge: 5.1720 magn: 0.1553 constr: 0.0000 atom: 4 charge: 5.1720 magn: 0.1553 constr: 0.0000 atom: 5 charge: 5.1720 magn: 0.1553 constr: 0.0000 total cpu time spent up to now is 1437.5 secs total energy = -465.24519316 Ry Harris-Foulkes estimate = -465.24518194 Ry estimated scf accuracy < 0.00012056 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9355 magn: 1.7145 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1558 constr: 0.0000 total cpu time spent up to now is 1443.0 secs total energy = -465.24517023 Ry Harris-Foulkes estimate = -465.24519926 Ry estimated scf accuracy < 0.00020385 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 1.5 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7135 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1566 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1566 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1566 constr: 0.0000 total cpu time spent up to now is 1448.6 secs total energy = -465.24518385 Ry Harris-Foulkes estimate = -465.24518379 Ry estimated scf accuracy < 0.00000195 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 2.1 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1454.3 secs total energy = -465.24518402 Ry Harris-Foulkes estimate = -465.24518405 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1460.1 secs total energy = -465.24518413 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-11, avg # of iterations = 2.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1465.7 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-12, avg # of iterations = 2.5 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1471.5 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 1.2E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-13, avg # of iterations = 2.3 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1477.3 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 3.6E-12 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1482.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.2033 -49.5399 -49.5399 -49.5399 -21.2967 -7.6462 -5.9486 -5.9486 -3.3641 -3.3641 -3.3641 6.4668 6.4668 6.4668 7.7257 7.7257 7.7257 8.9712 8.9712 9.2731 9.2731 9.2731 10.0943 10.0943 10.0943 16.4309 16.4309 17.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 2849 PWs) bands (ev): -86.2033 -49.5401 -49.5399 -49.5399 -21.2862 -7.6364 -6.0671 -5.9357 -3.3404 -3.3404 -3.1727 5.8184 6.4439 6.4439 7.4459 7.4459 7.7324 8.7277 8.9518 9.0413 9.4284 9.4284 10.1186 10.1186 10.5974 16.9322 16.9482 18.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 2846 PWs) bands (ev): -86.2033 -49.5404 -49.5398 -49.5398 -21.2650 -7.6590 -6.1936 -5.9095 -3.2920 -3.2920 -2.8568 4.8808 6.4263 6.4263 6.9730 6.9730 7.7459 8.1719 8.5723 8.9820 9.5201 9.5201 10.2907 10.2907 11.3668 17.9850 18.1209 20.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2294 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 2826 PWs) bands (ev): -86.2034 -49.5406 -49.5398 -49.5398 -21.2544 -7.6923 -6.2092 -5.8962 -3.2674 -3.2674 -2.7245 4.5028 6.4659 6.4659 6.7182 6.7182 7.7526 7.9036 8.3773 8.9811 9.5132 9.5132 10.4082 10.4082 11.6707 18.5229 18.8465 19.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 2843 PWs) bands (ev): -86.2033 -49.5401 -49.5400 -49.5398 -21.2761 -7.5945 -6.1390 -5.9722 -3.3167 -3.2481 -3.1132 5.7105 5.8933 6.4225 7.0255 7.2713 7.6678 8.6627 8.9447 9.3561 9.3629 9.5905 9.9677 10.0966 11.2268 17.3114 17.4352 18.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4947 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 2833 PWs) bands (ev): -86.2034 -49.5404 -49.5400 -49.5398 -21.2558 -7.5436 -6.2840 -5.9551 -3.2684 -3.2074 -2.9065 4.8537 5.8117 6.3969 6.4059 6.8742 7.6414 8.3915 8.8301 9.0424 9.6973 9.8479 10.1435 10.2091 12.0021 18.2025 18.6046 19.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 2836 PWs) bands (ev): -86.2034 -49.5406 -49.5399 -49.5397 -21.2456 -7.5409 -6.3138 -5.9447 -3.2439 -3.2010 -2.8115 4.4773 5.8782 6.0598 6.4495 6.6363 7.6390 8.3074 8.7215 8.8857 9.6824 9.9493 10.3190 10.3340 12.2990 18.7565 19.3266 20.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 2844 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5397 -21.2372 -7.2802 -6.4632 -6.0588 -3.2204 -3.0761 -2.9802 4.6678 5.0434 5.6242 6.3781 6.6385 7.5114 8.5182 8.9269 9.6500 9.9652 10.0248 10.0990 10.0991 13.0099 18.7505 19.8482 19.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 2836 PWs) bands (ev): -86.2034 -49.5405 -49.5403 -49.5397 -21.2279 -7.1319 -6.5115 -6.1613 -3.1959 -3.0731 -2.9563 4.3619 4.9570 5.3076 6.4085 6.4690 7.4705 8.7318 8.8238 9.6290 9.9703 10.1304 10.1648 10.3010 13.4253 19.2661 19.6975 20.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 2832 PWs) bands (ev): -86.2034 -49.5405 -49.5405 -49.5396 -21.2190 -6.6055 -6.6055 -6.6009 -3.1715 -3.0109 -3.0109 4.1679 4.7002 5.0205 6.3839 6.3839 7.4068 8.9296 8.9296 9.7697 10.0980 10.0980 10.1567 10.4519 13.9243 19.4054 19.5609 21.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 2839 PWs) bands (ev): -86.2033 -49.5400 -49.5400 -49.5400 -21.2664 -7.5340 -6.0986 -6.0986 -3.2818 -3.2818 -3.0179 5.5887 5.8953 5.8953 6.9568 6.9568 7.2558 9.0280 9.0280 9.4091 9.4866 9.4866 9.5643 11.1964 11.1964 17.7122 17.7122 19.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 2845 PWs) bands (ev): -86.2034 -49.5404 -49.5400 -49.5399 -21.2469 -7.4302 -6.2943 -6.0135 -3.3543 -3.1629 -2.9179 4.8325 5.7232 5.9083 6.3865 6.5138 7.1197 8.9174 8.9182 9.2772 9.5220 9.8976 10.0930 11.0997 12.1849 18.4753 18.7344 19.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7412 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 2856 PWs) bands (ev): -86.2034 -49.5405 -49.5399 -49.5399 -21.2370 -7.3939 -6.3593 -5.9685 -3.3935 -3.0723 -2.9176 4.4570 5.8988 5.9146 5.9254 6.3297 7.1289 8.8261 8.9115 9.0881 9.5159 10.1669 10.4007 10.9997 12.5394 19.0370 19.2589 20.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8784 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 2835 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5399 -21.2289 -7.1660 -6.3846 -6.0879 -3.3794 -3.2059 -2.9608 4.6645 5.0474 5.6580 6.0009 6.4133 6.6503 9.0015 9.3261 9.7056 9.8619 9.9058 10.1353 11.4741 12.9979 18.9630 19.4976 19.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 2840 PWs) bands (ev): -86.2034 -49.5405 -49.5403 -49.5399 -21.2199 -7.0008 -6.4591 -6.1235 -3.4148 -3.1055 -3.0837 4.3486 4.9677 5.4496 6.0237 6.2366 6.5952 9.1945 9.2054 9.7321 9.9041 10.1198 10.3741 11.4610 13.4295 19.4704 19.4978 19.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1093 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 2868 PWs) bands (ev): -86.2035 -49.5404 -49.5404 -49.5398 -21.2113 -6.5128 -6.5128 -6.4999 -3.3281 -3.1831 -3.1831 4.1469 4.7032 5.2527 6.2179 6.2179 6.2649 9.3345 9.3345 9.8736 10.1517 10.1517 10.4746 11.4658 13.9268 19.1141 19.8718 20.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1046 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 2839 PWs) bands (ev): -86.2035 -49.5402 -49.5402 -49.5402 -21.2122 -6.8853 -6.2073 -6.2073 -3.4845 -3.4845 -3.1139 4.5375 5.0563 5.0563 5.8077 6.0963 6.0963 9.7941 9.7941 9.8095 10.0198 10.0198 10.1974 12.9604 12.9604 19.0765 19.1551 19.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 2852 PWs) bands (ev): -86.2035 -49.5404 -49.5402 -49.5402 -21.2038 -6.6636 -6.3521 -6.1049 -3.6369 -3.4040 -3.3123 4.2232 4.9376 5.0612 5.6692 5.9737 6.1105 9.8947 9.8977 9.9975 10.0412 10.1601 10.4318 12.9313 13.5465 18.9745 19.0399 19.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 2860 PWs) bands (ev): -86.2035 -49.5404 -49.5404 -49.5402 -21.1958 -6.2981 -6.2981 -6.2846 -3.6188 -3.5515 -3.5515 3.9901 4.7094 5.0292 5.6795 5.9723 5.9723 10.0628 10.0628 10.1145 10.2959 10.2959 10.5210 13.1907 13.9318 18.5489 18.8046 18.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 2872 PWs) bands (ev): -86.2035 -49.5403 -49.5403 -49.5403 -21.1880 -6.1693 -6.1693 -6.1693 -3.7546 -3.7546 -3.7546 3.7638 4.7125 4.7125 5.8745 5.8745 5.8745 10.2537 10.2537 10.2537 10.5446 10.5446 10.5446 13.9344 13.9344 18.2518 18.2518 18.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7717 -47.2129 -47.2129 -47.2129 -21.2844 -7.3797 -5.6249 -5.6249 -3.3476 -3.3476 -3.3476 6.6618 6.6618 6.6618 9.6342 9.6342 9.6342 9.6399 9.6399 9.6399 10.3861 10.3861 10.3861 10.9719 10.9719 16.5096 16.5096 17.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 2849 PWs) bands (ev): -83.7717 -47.2131 -47.2128 -47.2128 -21.2740 -7.3754 -5.7608 -5.6115 -3.3243 -3.3243 -3.1376 6.2363 6.6592 6.6592 8.7736 8.7736 9.3674 9.4743 9.6457 10.0043 10.0043 10.7813 10.7813 10.9766 11.9267 17.0112 17.0480 18.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9009 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 2846 PWs) bands (ev): -83.7718 -47.2136 -47.2127 -47.2127 -21.2532 -7.4108 -5.9028 -5.5844 -3.2769 -3.2769 -2.8035 5.5272 6.6574 6.6574 8.0881 8.0881 8.5754 8.8990 9.6688 9.8704 9.8704 10.9822 11.4156 11.4156 12.8240 18.1205 18.2093 19.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 2826 PWs) bands (ev): -83.7718 -47.2139 -47.2127 -47.2127 -21.2427 -7.4508 -5.9217 -5.5707 -3.2528 -3.2528 -2.6673 5.2254 6.6596 6.6596 7.8270 7.8270 8.2167 8.6922 9.6804 9.7948 9.7948 10.9841 11.6658 11.6658 13.1490 18.6751 18.9518 19.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 2843 PWs) bands (ev): -83.7718 -47.2131 -47.2131 -47.2128 -21.2641 -7.3365 -5.8436 -5.6541 -3.3011 -3.2108 -3.0831 6.0290 6.4379 6.6741 8.0561 8.5065 9.1593 9.2743 9.5624 9.8469 10.6531 10.6904 10.7722 11.4465 12.4505 17.4162 17.5219 19.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9972 0.9906 0.1240 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 2833 PWs) bands (ev): -83.7718 -47.2136 -47.2130 -47.2127 -21.2441 -7.2942 -6.0055 -5.6364 -3.2540 -3.1741 -2.8565 5.4293 6.3322 6.7142 7.2184 7.9525 8.8138 8.9252 9.4202 9.6686 10.6328 11.2444 11.3650 11.5556 13.3224 18.3288 18.6974 19.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.4583 0.2323 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 2836 PWs) bands (ev): -83.7718 -47.2138 -47.2129 -47.2127 -21.2340 -7.2970 -6.0390 -5.6252 -3.2300 -3.1717 -2.7545 5.1459 6.3492 6.7439 6.8342 7.7018 8.6703 8.8513 9.3396 9.5194 10.6004 11.5341 11.5713 11.6137 13.6554 18.9018 19.4330 19.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0356 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 2844 PWs) bands (ev): -83.7718 -47.2135 -47.2135 -47.2126 -21.2258 -7.0282 -6.2041 -5.7513 -3.2075 -3.0181 -2.9339 5.0992 5.9107 6.3294 6.8679 7.6500 8.3096 8.9198 9.3089 10.4195 11.2520 11.2782 11.2865 11.7894 14.2873 18.8608 19.9342 19.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4427 0.3895 0.3732 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 2836 PWs) bands (ev): -83.7719 -47.2137 -47.2134 -47.2126 -21.2166 -6.8797 -6.2570 -5.8618 -3.1838 -3.0202 -2.8967 4.8639 5.8126 5.9739 6.9969 7.4562 8.0743 9.0748 9.2209 10.5278 11.2483 11.4406 11.5282 11.8350 14.7065 19.3945 19.7502 20.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4502 0.1305 0.0571 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 2832 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2125 -21.2078 -6.3593 -6.3593 -6.3037 -3.1603 -2.9482 -2.9482 4.6310 5.6496 5.6578 7.3357 7.3357 7.5540 9.2700 9.2700 10.8486 11.4684 11.4929 11.4929 11.8924 15.1978 19.4499 19.6777 21.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.1022 0.0814 0.0814 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 2839 PWs) bands (ev): -83.7718 -47.2130 -47.2130 -47.2130 -21.2545 -7.2780 -5.7988 -5.7988 -3.2486 -3.2486 -2.9886 5.8397 6.4474 6.4474 7.9988 7.9988 8.2227 9.7055 9.7055 9.9387 10.6234 10.7734 10.7734 12.4367 12.4367 17.8098 17.8098 19.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 2845 PWs) bands (ev): -83.7718 -47.2135 -47.2129 -47.2129 -21.2353 -7.1800 -6.0177 -5.7037 -3.3310 -3.1223 -2.8760 5.3364 6.2724 6.4734 7.1532 7.4288 8.1023 9.5465 9.5512 9.8362 10.7600 11.2209 11.3235 12.3882 13.4962 18.5930 18.8204 19.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5070 0.3030 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 2856 PWs) bands (ev): -83.7718 -47.2138 -47.2129 -47.2129 -21.2256 -7.1477 -6.0895 -5.6528 -3.3760 -3.0397 -2.8621 5.0720 6.3308 6.4926 6.6761 7.2158 8.1396 9.4196 9.5120 9.6697 10.7745 11.4949 11.6329 12.3368 13.8782 19.1730 19.3390 20.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.0798 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 2835 PWs) bands (ev): -83.7719 -47.2135 -47.2134 -47.2129 -21.2176 -6.9132 -6.1189 -5.7861 -3.3566 -3.1536 -2.9188 5.0266 5.9183 6.3659 6.5967 7.3330 7.4892 9.5239 9.7624 10.4240 11.2177 11.3340 11.3429 12.8321 14.2777 19.0574 19.5785 19.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5135 0.2841 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 2840 PWs) bands (ev): -83.7719 -47.2137 -47.2134 -47.2128 -21.2087 -6.7461 -6.2004 -5.8233 -3.3934 -3.0500 -3.0400 4.7885 5.8218 6.1477 6.5945 7.1218 7.4586 9.6493 9.6553 10.5479 11.2952 11.4679 11.5859 12.8544 14.7116 19.5316 19.6053 19.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3562 0.1027 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 2868 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2128 -21.2002 -6.2599 -6.2599 -6.2042 -3.3127 -3.1256 -3.1256 4.5452 5.6534 5.9292 6.7853 7.1083 7.1083 9.7453 9.7453 10.8731 11.5393 11.5535 11.5535 12.9031 15.1995 19.1643 19.9753 20.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.0508 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 2839 PWs) bands (ev): -83.7719 -47.2134 -47.2134 -47.2134 -21.2011 -6.6287 -5.9232 -5.9232 -3.4489 -3.4489 -3.0707 4.7323 5.9352 5.9352 6.5491 6.9431 6.9431 10.2096 10.2096 10.5902 11.3836 11.4978 11.4978 14.2468 14.2468 19.1458 19.2334 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2038 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 2852 PWs) bands (ev): -83.7719 -47.2136 -47.2133 -47.2133 -21.1928 -6.3997 -6.0839 -5.8070 -3.6143 -3.3584 -3.2712 4.4751 5.7970 5.9446 6.4264 6.8006 6.9638 10.2935 10.4427 10.6766 11.5318 11.5804 11.6724 14.2226 14.8266 19.0474 19.1208 19.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 2860 PWs) bands (ev): -83.7719 -47.2136 -47.2136 -47.2133 -21.1848 -6.0251 -6.0251 -5.9927 -3.5965 -3.5111 -3.5111 4.2115 5.6611 5.8997 6.4485 6.8089 6.8089 10.5683 10.5683 10.9233 11.6977 11.6977 11.7034 14.4806 15.2030 18.6103 18.8828 18.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9411 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 2872 PWs) bands (ev): -83.7720 -47.2135 -47.2135 -47.2135 -21.1771 -5.8798 -5.8798 -5.8798 -3.7295 -3.7295 -3.7295 3.9462 5.6649 5.6649 6.6969 6.6969 6.6969 10.9488 10.9488 10.9488 11.7989 11.7989 11.7989 15.2047 15.2047 18.3110 18.3110 18.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.9239 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2242 ev ! total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 3.7E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -255.43947511 Ry hartree contribution = 153.70889619 Ry xc contribution = -72.12559474 Ry ewald contribution = -291.37843810 Ry smearing contrib. (-TS) = -0.01057237 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.50 -0.00000337 0.00000000 0.00000000 -0.50 0.00 0.00 0.00000000 -0.00000337 0.00000000 0.00 -0.50 0.00 0.00000000 0.00000000 -0.00000337 0.00 0.00 -0.50 kinetic stress (kbar) 28965.44 0.00 0.00 0.00 28965.44 0.00 0.00 0.00 28965.44 local stress (kbar) -14757.52 -0.00 -0.00 -0.00 -14757.52 -0.00 -0.00 -0.00 -14757.52 nonloc. stress (kbar) 12907.31 0.00 0.00 0.00 12907.31 0.00 0.00 0.00 12907.31 hartree stress (kbar) 20808.66 -0.00 0.00 -0.00 20808.66 0.00 0.00 0.00 20808.66 exc-cor stress (kbar) -3179.99 -0.00 0.00 -0.00 -3179.99 0.00 0.00 0.00 -3179.99 corecor stress (kbar) -5298.43 -0.00 -0.00 -0.00 -5298.43 -0.00 -0.00 -0.00 -5298.43 ewald stress (kbar) -39445.97 0.00 0.00 0.00 -39445.97 0.00 0.00 0.00 -39445.97 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 17.67s CPU 17.92s WALL ( 2 calls) electrons : 1152.93s CPU 1162.52s WALL ( 6 calls) update_pot : 40.97s CPU 41.25s WALL ( 4 calls) forces : 80.69s CPU 81.06s WALL ( 6 calls) stress : 191.74s CPU 192.77s WALL ( 6 calls) Called by init_run: wfcinit : 1.18s CPU 1.20s WALL ( 2 calls) potinit : 2.90s CPU 2.95s WALL ( 2 calls) Called by electrons: c_bands : 212.79s CPU 214.38s WALL ( 162 calls) sum_band : 451.07s CPU 454.41s WALL ( 162 calls) v_of_rho : 70.00s CPU 71.15s WALL ( 168 calls) v_h : 2.57s CPU 2.59s WALL ( 168 calls) v_xc : 71.89s CPU 73.08s WALL ( 180 calls) newd : 414.69s CPU 417.39s WALL ( 168 calls) mix_rho : 12.61s CPU 12.74s WALL ( 162 calls) Called by c_bands: init_us_2 : 5.13s CPU 5.16s WALL ( 1690 calls) cegterg : 191.90s CPU 193.13s WALL ( 810 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.07s WALL ( 810 calls) addusdens : 386.94s CPU 389.96s WALL ( 162 calls) Called by *egterg: h_psi : 155.04s CPU 155.97s WALL ( 2576 calls) s_psi : 7.57s CPU 7.50s WALL ( 2576 calls) g_psi : 1.17s CPU 1.20s WALL ( 1756 calls) cdiaghg : 3.42s CPU 3.45s WALL ( 2546 calls) cegterg:over : 7.15s CPU 7.19s WALL ( 1756 calls) cegterg:upda : 5.36s CPU 5.43s WALL ( 1756 calls) cegterg:last : 3.12s CPU 3.07s WALL ( 842 calls) Called by h_psi: h_psi:vloc : 139.27s CPU 140.04s WALL ( 2576 calls) h_psi:vnl : 14.73s CPU 14.86s WALL ( 2576 calls) add_vuspsi : 7.70s CPU 7.70s WALL ( 2576 calls) General routines calbec : 10.07s CPU 10.23s WALL ( 3446 calls) fft : 39.38s CPU 39.88s WALL ( 5412 calls) ffts : 0.90s CPU 0.89s WALL ( 660 calls) fftw : 139.56s CPU 140.58s WALL ( 132260 calls) interpolate : 6.90s CPU 6.93s WALL ( 660 calls) Parallel routines fft_scatter : 22.75s CPU 22.71s WALL ( 138332 calls) PWSCF : 24m55.11s CPU 25m11.54s WALL This run was terminated on: 18:55: 7 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915437 resources: utime ~12014s, stime ~47s, Rss ~179716, inblocks ~540880, outblocks ~295410 ; . 9 0/data-file.xml 7e54e0e910ad781abb4cbd27a95a7a5e 62d5eddfc1c58eda3a1eee7d58ac56aa90963671 ? output ;
T T F F None free 7.558904531542573E+000 7.558904531542573E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.128317604563575E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.128317604563575E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.128317604563575E+000 1.060405126548140E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.060405126548140E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.060405126548140E+000 5 3 Co 5.893319500000000E+001 co_pbesol_v1.2.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2897 F 89775 22743 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 2 F 38 28 4.500000000000000E+001 4.124831991129126E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.767341877580233E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.534683755160467E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.302025632740699E-001 1.388888888888888E-002 0.000000000000000E+000 1.767341877580233E-001 1.767341877580233E-001 5.555555555555554E-002 0.000000000000000E+000 1.767341877580233E-001 3.534683755160467E-001 1.111111111111111E-001 0.000000000000000E+000 1.767341877580233E-001 -5.302025632740699E-001 5.555555555555554E-002 0.000000000000000E+000 3.534683755160467E-001 3.534683755160467E-001 5.555555555555554E-002 0.000000000000000E+000 3.534683755160467E-001 -5.302025632740699E-001 5.555555555555554E-002 0.000000000000000E+000 -5.302025632740699E-001 -5.302025632740699E-001 1.388888888888888E-002 1.767341877580233E-001 1.767341877580233E-001 1.767341877580233E-001 3.703703703703703E-002 1.767341877580233E-001 1.767341877580233E-001 3.534683755160467E-001 1.111111111111111E-001 1.767341877580233E-001 1.767341877580233E-001 -5.302025632740699E-001 5.555555555555554E-002 1.767341877580233E-001 3.534683755160467E-001 3.534683755160467E-001 1.111111111111111E-001 1.767341877580233E-001 3.534683755160467E-001 -5.302025632740699E-001 1.111111111111111E-001 1.767341877580233E-001 -5.302025632740699E-001 -5.302025632740699E-001 2.777777777777777E-002 3.534683755160467E-001 3.534683755160467E-001 3.534683755160467E-001 3.703703703703703E-002 3.534683755160467E-001 3.534683755160467E-001 -5.302025632740699E-001 5.555555555555554E-002 3.534683755160467E-001 -5.302025632740699E-001 -5.302025632740699E-001 2.777777777777777E-002 -5.302025632740699E-001 -5.302025632740699E-001 -5.302025632740699E-001 4.629629629629629E-003 2897 2897 2849 2846 2826 2843 2833 2836 2844 2836 2832 2839 2845 2856 2835 2840 2868 2839 2852 2860 2872 ; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json 4a7bc6ec0cbc2f521ecedb013f1c0a8b badfc8684a865343929460a5924f59247bab5529 ? 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/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/path/co_pbesol_v1.2.uspp.F.UPF", "./pseudo/co_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "9399a129-049c-4780-8b74-805e8f984a57"}' . 13 1/.aiida/job_tmpl.json 21eda376355cd2a309dc6bbbd4fbe94a 2b22046cace781b13004b00be1c134f75139c480 ? input '{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-35029", "stdin_name": null}' . 14 1/_aiidasubmit.sh 7609f38049bb8215d160cffbc57b4635 e060b92412bd37ac9c5c894f3d4066aea665b098 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35029" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=00:30:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 15 1/aiida.in 366b07012df87f1f2f0c8f90bbd0812b 68dbc3e477a466bd8ec52bbd23a8c86a94df1f6d ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 5.0000000000d-01 starting_magnetization(2) = 5.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Co 58.933195 co_pbesol_v1.2.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 -0.0000000000 0.0000000000 Co 1.8860716060 1.8860716060 1.8860716060 O 1.8860716060 1.8860716060 0.0000000000 O 1.8860716060 -0.0000000000 1.8860716060 O 0.0000000000 1.8860716060 1.8860716060 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7721432119 0.0000000000 0.0000000000 0.0000000000 3.7721432119 0.0000000000 0.0000000000 0.0000000000 3.7721432119 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out bd91540870c62e1879ac87c0d46c8217 0f59e40f68af95229b32bf754ad0d169d77c76f6 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 1:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2425 973 293 89775 22743 3791 Generating pointlists ... new r_m : 0.2062 (alat units) 1.4702 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.4702 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.0792 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.1283 a.u. unit-cell volume = 362.2106 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.128318 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 Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 2897, 28) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.68 Mb ( 89775) G-vector shells 0.68 Mb ( 89775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.95 Mb ( 2897, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035205 Check: negative starting charge=(component2): -0.028867 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.603E-02 2.954E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 81.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 negative rho (up, down): 3.319E-02 3.130E-02 Magnetic moment per site: atom: 1 charge: 7.4776 magn: 0.1994 constr: 0.0000 atom: 2 charge: 12.9427 magn: 4.9425 constr: 0.0000 atom: 3 charge: 5.5694 magn: 0.9640 constr: 0.0000 atom: 4 charge: 5.5694 magn: 0.9640 constr: 0.0000 atom: 5 charge: 5.5694 magn: 0.9640 constr: 0.0000 total cpu time spent up to now is 17.1 secs total energy = -462.33582671 Ry Harris-Foulkes estimate = -465.27823494 Ry estimated scf accuracy < 5.54260082 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.80 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.331E-02 3.177E-02 Magnetic moment per site: atom: 1 charge: 7.4958 magn: 0.1621 constr: 0.0000 atom: 2 charge: 13.9146 magn: 3.9942 constr: 0.0000 atom: 3 charge: 5.2117 magn: 0.8886 constr: 0.0000 atom: 4 charge: 5.2117 magn: 0.8886 constr: 0.0000 atom: 5 charge: 5.2117 magn: 0.8886 constr: 0.0000 total cpu time spent up to now is 23.1 secs total energy = -462.51337668 Ry Harris-Foulkes estimate = -471.82752826 Ry estimated scf accuracy < 29.80593256 Ry total magnetization = 2.41 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.359E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.5291 magn: 0.0052 constr: 0.0000 atom: 2 charge: 13.7867 magn: 2.9211 constr: 0.0000 atom: 3 charge: 5.1369 magn: 0.4145 constr: 0.0000 atom: 4 charge: 5.1369 magn: 0.4145 constr: 0.0000 atom: 5 charge: 5.1369 magn: 0.4145 constr: 0.0000 total cpu time spent up to now is 29.0 secs total energy = -465.14461455 Ry Harris-Foulkes estimate = -465.15004205 Ry estimated scf accuracy < 0.23566363 Ry total magnetization = 3.89 Bohr mag/cell absolute magnetization = 4.13 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.7 negative rho (up, down): 3.341E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4809 magn: -0.0161 constr: 0.0000 atom: 2 charge: 13.9417 magn: 2.3964 constr: 0.0000 atom: 3 charge: 5.1640 magn: 0.3375 constr: 0.0000 atom: 4 charge: 5.1640 magn: 0.3375 constr: 0.0000 atom: 5 charge: 5.1640 magn: 0.3375 constr: 0.0000 total cpu time spent up to now is 35.0 secs total energy = -465.14384864 Ry Harris-Foulkes estimate = -465.29548415 Ry estimated scf accuracy < 0.85577127 Ry total magnetization = 3.25 Bohr mag/cell absolute magnetization = 3.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.0 negative rho (up, down): 3.336E-02 3.330E-02 Magnetic moment per site: atom: 1 charge: 7.4770 magn: -0.0164 constr: 0.0000 atom: 2 charge: 13.8815 magn: 2.1650 constr: 0.0000 atom: 3 charge: 5.1863 magn: 0.2227 constr: 0.0000 atom: 4 charge: 5.1863 magn: 0.2227 constr: 0.0000 atom: 5 charge: 5.1863 magn: 0.2227 constr: 0.0000 total cpu time spent up to now is 40.8 secs total energy = -465.22731738 Ry Harris-Foulkes estimate = -465.24453387 Ry estimated scf accuracy < 0.05974776 Ry total magnetization = 3.08 Bohr mag/cell absolute magnetization = 3.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 negative rho (up, down): 3.333E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4733 magn: -0.0024 constr: 0.0000 atom: 2 charge: 13.9445 magn: 1.8606 constr: 0.0000 atom: 3 charge: 5.1724 magn: 0.1617 constr: 0.0000 atom: 4 charge: 5.1724 magn: 0.1617 constr: 0.0000 atom: 5 charge: 5.1724 magn: 0.1617 constr: 0.0000 total cpu time spent up to now is 46.4 secs total energy = -465.23179810 Ry Harris-Foulkes estimate = -465.24958052 Ry estimated scf accuracy < 0.09817410 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.6 negative rho (up, down): 3.334E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0058 constr: 0.0000 atom: 2 charge: 13.9339 magn: 1.7832 constr: 0.0000 atom: 3 charge: 5.1720 magn: 0.1554 constr: 0.0000 atom: 4 charge: 5.1720 magn: 0.1554 constr: 0.0000 atom: 5 charge: 5.1720 magn: 0.1554 constr: 0.0000 total cpu time spent up to now is 52.1 secs total energy = -465.24407871 Ry Harris-Foulkes estimate = -465.24569793 Ry estimated scf accuracy < 0.00961715 Ry total magnetization = 2.54 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.4 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9336 magn: 1.7333 constr: 0.0000 atom: 3 charge: 5.1719 magn: 0.1531 constr: 0.0000 atom: 4 charge: 5.1719 magn: 0.1531 constr: 0.0000 atom: 5 charge: 5.1719 magn: 0.1531 constr: 0.0000 total cpu time spent up to now is 57.7 secs total energy = -465.24510082 Ry Harris-Foulkes estimate = -465.24508797 Ry estimated scf accuracy < 0.00007123 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.5 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9335 magn: 1.7224 constr: 0.0000 atom: 3 charge: 5.1720 magn: 0.1555 constr: 0.0000 atom: 4 charge: 5.1720 magn: 0.1555 constr: 0.0000 atom: 5 charge: 5.1720 magn: 0.1555 constr: 0.0000 total cpu time spent up to now is 63.8 secs total energy = -465.24519224 Ry Harris-Foulkes estimate = -465.24517948 Ry estimated scf accuracy < 0.00007869 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 1.2 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9355 magn: 1.7143 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1558 constr: 0.0000 total cpu time spent up to now is 69.4 secs total energy = -465.24517071 Ry Harris-Foulkes estimate = -465.24519893 Ry estimated scf accuracy < 0.00019817 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7135 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1567 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1567 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1567 constr: 0.0000 total cpu time spent up to now is 75.0 secs total energy = -465.24518387 Ry Harris-Foulkes estimate = -465.24518384 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 1.9 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 80.8 secs total energy = -465.24518403 Ry Harris-Foulkes estimate = -465.24518406 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-10, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 86.5 secs total energy = -465.24518413 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 1.9 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 92.2 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-12, avg # of iterations = 2.7 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 98.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.2033 -49.5399 -49.5399 -49.5399 -21.2967 -7.6462 -5.9487 -5.9487 -3.3641 -3.3641 -3.3641 6.4668 6.4668 6.4668 7.7257 7.7257 7.7257 8.9712 8.9712 9.2731 9.2731 9.2731 10.0943 10.0943 10.0943 16.4309 16.4309 17.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -86.2033 -49.5400 -49.5398 -49.5398 -21.2862 -7.6364 -6.0672 -5.9357 -3.3404 -3.3404 -3.1727 5.8184 6.4439 6.4439 7.4459 7.4459 7.7325 8.7277 8.9519 9.0413 9.4284 9.4284 10.1186 10.1186 10.5974 16.9322 16.9482 18.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2846 PWs) bands (ev): -86.2033 -49.5404 -49.5398 -49.5398 -21.2650 -7.6590 -6.1936 -5.9095 -3.2920 -3.2920 -2.8568 4.8808 6.4263 6.4263 6.9730 6.9730 7.7459 8.1719 8.5723 8.9820 9.5200 9.5200 10.2907 10.2907 11.3668 17.9850 18.1209 19.4313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2294 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -86.2033 -49.5406 -49.5397 -49.5397 -21.2544 -7.6923 -6.2092 -5.8962 -3.2674 -3.2674 -2.7245 4.5028 6.4659 6.4659 6.7182 6.7182 7.7527 7.9036 8.3773 8.9812 9.5132 9.5132 10.4082 10.4082 11.6707 18.5229 18.8465 19.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -86.2033 -49.5400 -49.5400 -49.5398 -21.2761 -7.5945 -6.1390 -5.9722 -3.3167 -3.2481 -3.1132 5.7105 5.8933 6.4224 7.0255 7.2714 7.6679 8.6627 8.9447 9.3561 9.3629 9.5905 9.9677 10.0966 11.2268 17.3114 17.4352 18.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4946 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2833 PWs) bands (ev): -86.2033 -49.5404 -49.5399 -49.5397 -21.2558 -7.5436 -6.2841 -5.9551 -3.2684 -3.2074 -2.9065 4.8537 5.8117 6.3969 6.4059 6.8742 7.6414 8.3915 8.8301 9.0424 9.6973 9.8479 10.1435 10.2091 12.0021 18.2024 18.6046 19.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.2033 -49.5405 -49.5399 -49.5397 -21.2456 -7.5409 -6.3138 -5.9447 -3.2439 -3.2010 -2.8115 4.4773 5.8782 6.0598 6.4495 6.6364 7.6390 8.3074 8.7215 8.8857 9.6824 9.9493 10.3190 10.3340 12.2990 18.7565 19.3266 19.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2844 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5397 -21.2372 -7.2802 -6.4632 -6.0588 -3.2204 -3.0761 -2.9802 4.6678 5.0434 5.6242 6.3781 6.6385 7.5115 8.5182 8.9269 9.6501 9.9652 10.0248 10.0990 10.0991 13.0099 18.7505 19.8482 19.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.2034 -49.5405 -49.5403 -49.5396 -21.2279 -7.1319 -6.5115 -6.1613 -3.1959 -3.0731 -2.9563 4.3619 4.9570 5.3076 6.4085 6.4691 7.4705 8.7317 8.8238 9.6290 9.9703 10.1304 10.1649 10.3010 13.4253 19.2661 19.6975 20.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2832 PWs) bands (ev): -86.2034 -49.5404 -49.5404 -49.5396 -21.2190 -6.6055 -6.6055 -6.6009 -3.1715 -3.0109 -3.0109 4.1679 4.7002 5.0205 6.3839 6.3839 7.4068 8.9296 8.9296 9.7697 10.0980 10.0980 10.1568 10.4518 13.9243 19.4054 19.5609 21.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2839 PWs) bands (ev): -86.2033 -49.5400 -49.5400 -49.5400 -21.2664 -7.5340 -6.0986 -6.0986 -3.2817 -3.2817 -3.0179 5.5887 5.8953 5.8953 6.9568 6.9568 7.2559 9.0280 9.0280 9.4091 9.4866 9.4866 9.5643 11.1965 11.1965 17.7122 17.7122 19.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2845 PWs) bands (ev): -86.2033 -49.5403 -49.5399 -49.5399 -21.2469 -7.4302 -6.2943 -6.0135 -3.3543 -3.1629 -2.9179 4.8325 5.7232 5.9083 6.3865 6.5139 7.1197 8.9174 8.9182 9.2772 9.5220 9.8976 10.0930 11.0997 12.1849 18.4752 18.7343 19.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7412 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -86.2034 -49.5405 -49.5399 -49.5399 -21.2370 -7.3939 -6.3593 -5.9685 -3.3935 -3.0723 -2.9176 4.4571 5.8988 5.9146 5.9254 6.3297 7.1289 8.8261 8.9115 9.0881 9.5159 10.1669 10.4007 10.9997 12.5395 19.0370 19.2589 20.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8784 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2835 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5398 -21.2289 -7.1660 -6.3846 -6.0879 -3.3794 -3.2059 -2.9608 4.6645 5.0474 5.6580 6.0009 6.4133 6.6503 9.0015 9.3261 9.7057 9.8619 9.9058 10.1353 11.4741 12.9979 18.9630 19.4976 19.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2840 PWs) bands (ev): -86.2034 -49.5404 -49.5402 -49.5398 -21.2199 -7.0008 -6.4591 -6.1235 -3.4148 -3.1055 -3.0837 4.3486 4.9677 5.4496 6.0237 6.2366 6.5952 9.1945 9.2054 9.7321 9.9041 10.1198 10.3741 11.4610 13.4295 19.4704 19.4978 19.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1093 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -86.2034 -49.5404 -49.5404 -49.5398 -21.2113 -6.5128 -6.5128 -6.4999 -3.3281 -3.1831 -3.1831 4.1469 4.7033 5.2527 6.2179 6.2179 6.2649 9.3345 9.3345 9.8736 10.1517 10.1517 10.4746 11.4659 13.9268 19.1141 19.8718 20.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1046 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2839 PWs) bands (ev): -86.2034 -49.5402 -49.5402 -49.5402 -21.2122 -6.8853 -6.2073 -6.2073 -3.4845 -3.4845 -3.1139 4.5375 5.0563 5.0563 5.8077 6.0963 6.0963 9.7941 9.7941 9.8095 10.0198 10.0198 10.1974 12.9604 12.9604 19.0765 19.1551 19.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2852 PWs) bands (ev): -86.2034 -49.5404 -49.5402 -49.5402 -21.2038 -6.6636 -6.3521 -6.1049 -3.6369 -3.4040 -3.3123 4.2232 4.9376 5.0612 5.6692 5.9737 6.1105 9.8947 9.8977 9.9975 10.0413 10.1601 10.4318 12.9314 13.5465 18.9745 19.0399 19.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2860 PWs) bands (ev): -86.2035 -49.5403 -49.5403 -49.5401 -21.1958 -6.2981 -6.2981 -6.2846 -3.6187 -3.5515 -3.5515 3.9901 4.7095 5.0292 5.6795 5.9723 5.9723 10.0628 10.0628 10.1145 10.2959 10.2959 10.5210 13.1907 13.9319 18.5489 18.8046 18.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -86.2035 -49.5403 -49.5403 -49.5403 -21.1880 -6.1693 -6.1693 -6.1693 -3.7546 -3.7546 -3.7546 3.7638 4.7125 4.7125 5.8745 5.8745 5.8745 10.2537 10.2537 10.2537 10.5446 10.5446 10.5446 13.9344 13.9344 18.2518 18.2518 18.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7717 -47.2129 -47.2129 -47.2129 -21.2844 -7.3797 -5.6250 -5.6250 -3.3476 -3.3476 -3.3476 6.6617 6.6617 6.6617 9.6342 9.6342 9.6342 9.6399 9.6399 9.6399 10.3861 10.3861 10.3861 10.9719 10.9719 16.5096 16.5096 17.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -83.7718 -47.2131 -47.2128 -47.2128 -21.2740 -7.3754 -5.7608 -5.6115 -3.3243 -3.3243 -3.1376 6.2363 6.6591 6.6591 8.7736 8.7736 9.3674 9.4743 9.6456 10.0042 10.0042 10.7813 10.7813 10.9766 11.9267 17.0112 17.0480 18.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9009 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2846 PWs) bands (ev): -83.7718 -47.2136 -47.2128 -47.2128 -21.2532 -7.4108 -5.9028 -5.5844 -3.2769 -3.2769 -2.8035 5.5272 6.6574 6.6574 8.0881 8.0881 8.5753 8.8990 9.6687 9.8704 9.8704 10.9822 11.4156 11.4156 12.8240 18.1205 18.2093 19.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -83.7718 -47.2139 -47.2127 -47.2127 -21.2427 -7.4508 -5.9217 -5.5707 -3.2528 -3.2528 -2.6673 5.2254 6.6596 6.6596 7.8270 7.8270 8.2167 8.6922 9.6804 9.7948 9.7948 10.9841 11.6658 11.6658 13.1490 18.6751 18.9518 19.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -83.7718 -47.2131 -47.2131 -47.2128 -21.2641 -7.3365 -5.8436 -5.6541 -3.3011 -3.2108 -3.0831 6.0289 6.4379 6.6741 8.0561 8.5065 9.1593 9.2742 9.5624 9.8469 10.6531 10.6904 10.7721 11.4465 12.4505 17.4162 17.5219 19.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9972 0.9906 0.1240 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2833 PWs) bands (ev): -83.7718 -47.2136 -47.2130 -47.2127 -21.2441 -7.2942 -6.0055 -5.6364 -3.2540 -3.1741 -2.8565 5.4293 6.3322 6.7142 7.2184 7.9525 8.8138 8.9252 9.4202 9.6685 10.6328 11.2444 11.3650 11.5556 13.3224 18.3288 18.6974 19.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.4584 0.2323 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2836 PWs) bands (ev): -83.7718 -47.2138 -47.2130 -47.2127 -21.2340 -7.2970 -6.0391 -5.6252 -3.2300 -3.1717 -2.7545 5.1459 6.3492 6.7439 6.8342 7.7018 8.6703 8.8513 9.3396 9.5194 10.6004 11.5341 11.5713 11.6137 13.6554 18.9018 19.4330 19.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0356 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2844 PWs) bands (ev): -83.7719 -47.2135 -47.2135 -47.2126 -21.2258 -7.0282 -6.2041 -5.7513 -3.2075 -3.0181 -2.9339 5.0992 5.9107 6.3294 6.8679 7.6500 8.3096 8.9198 9.3089 10.4194 11.2520 11.2782 11.2865 11.7894 14.2873 18.8608 19.9342 19.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4427 0.3896 0.3732 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2836 PWs) bands (ev): -83.7719 -47.2138 -47.2135 -47.2126 -21.2166 -6.8797 -6.2571 -5.8618 -3.1838 -3.0202 -2.8967 4.8639 5.8126 5.9739 6.9969 7.4562 8.0743 9.0748 9.2209 10.5278 11.2483 11.4405 11.5282 11.8350 14.7065 19.3945 19.7502 20.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4502 0.1305 0.0571 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2126 -21.2078 -6.3593 -6.3593 -6.3037 -3.1603 -2.9482 -2.9482 4.6310 5.6496 5.6578 7.3357 7.3357 7.5540 9.2700 9.2700 10.8485 11.4684 11.4928 11.4928 11.8923 15.1978 19.4499 19.6777 21.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.1022 0.0814 0.0814 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -83.7718 -47.2130 -47.2130 -47.2130 -21.2545 -7.2780 -5.7988 -5.7988 -3.2486 -3.2486 -2.9886 5.8397 6.4474 6.4474 7.9988 7.9988 8.2227 9.7055 9.7055 9.9387 10.6234 10.7734 10.7734 12.4367 12.4367 17.8098 17.8098 19.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2845 PWs) bands (ev): -83.7718 -47.2136 -47.2130 -47.2130 -21.2353 -7.1800 -6.0177 -5.7037 -3.3310 -3.1223 -2.8760 5.3364 6.2724 6.4734 7.1532 7.4288 8.1023 9.5465 9.5512 9.8362 10.7600 11.2208 11.3234 12.3882 13.4962 18.5930 18.8204 19.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5070 0.3031 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -83.7719 -47.2138 -47.2129 -47.2129 -21.2256 -7.1478 -6.0895 -5.6528 -3.3760 -3.0397 -2.8621 5.0720 6.3308 6.4926 6.6761 7.2158 8.1396 9.4196 9.5120 9.6697 10.7744 11.4949 11.6329 12.3368 13.8782 19.1730 19.3390 20.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.0798 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2835 PWs) bands (ev): -83.7719 -47.2135 -47.2135 -47.2129 -21.2176 -6.9132 -6.1190 -5.7861 -3.3566 -3.1536 -2.9188 5.0266 5.9183 6.3659 6.5967 7.3330 7.4892 9.5239 9.7624 10.4240 11.2177 11.3340 11.3429 12.8321 14.2776 19.0574 19.5785 19.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5135 0.2842 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2840 PWs) bands (ev): -83.7719 -47.2137 -47.2134 -47.2128 -21.2087 -6.7461 -6.2004 -5.8233 -3.3934 -3.0500 -3.0400 4.7885 5.8217 6.1477 6.5945 7.1218 7.4586 9.6493 9.6553 10.5479 11.2952 11.4679 11.5859 12.8544 14.7116 19.5316 19.6053 19.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3562 0.1027 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2128 -21.2002 -6.2599 -6.2599 -6.2042 -3.3127 -3.1256 -3.1256 4.5452 5.6534 5.9292 6.7853 7.1083 7.1083 9.7453 9.7453 10.8731 11.5393 11.5535 11.5535 12.9031 15.1995 19.1643 19.9753 20.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.0508 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2839 PWs) bands (ev): -83.7719 -47.2134 -47.2134 -47.2134 -21.2011 -6.6287 -5.9232 -5.9232 -3.4489 -3.4489 -3.0707 4.7323 5.9351 5.9351 6.5491 6.9431 6.9431 10.2096 10.2096 10.5902 11.3836 11.4978 11.4978 14.2468 14.2468 19.1458 19.2334 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2038 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2852 PWs) bands (ev): -83.7719 -47.2136 -47.2133 -47.2133 -21.1928 -6.3997 -6.0839 -5.8071 -3.6143 -3.3584 -3.2712 4.4751 5.7970 5.9446 6.4264 6.8006 6.9638 10.2935 10.4427 10.6765 11.5318 11.5804 11.6724 14.2225 14.8266 19.0474 19.1208 19.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2860 PWs) bands (ev): -83.7720 -47.2136 -47.2136 -47.2133 -21.1848 -6.0251 -6.0251 -5.9927 -3.5965 -3.5111 -3.5111 4.2115 5.6611 5.8997 6.4484 6.8089 6.8089 10.5683 10.5683 10.9233 11.6977 11.6977 11.7034 14.4806 15.2030 18.6103 18.8828 18.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9411 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -83.7720 -47.2136 -47.2136 -47.2136 -21.1771 -5.8798 -5.8798 -5.8798 -3.7295 -3.7295 -3.7295 3.9462 5.6649 5.6649 6.6969 6.6969 6.6969 10.9488 10.9488 10.9488 11.7989 11.7989 11.7989 15.2047 15.2047 18.3110 18.3110 18.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.9239 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2242 ev ! total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -255.43946845 Ry hartree contribution = 153.70889067 Ry xc contribution = -72.12559583 Ry ewald contribution = -291.37843810 Ry smearing contrib. (-TS) = -0.01057242 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.51 -0.00000343 0.00000000 0.00000000 -0.51 0.00 0.00 0.00000000 -0.00000343 0.00000000 0.00 -0.51 0.00 0.00000000 0.00000000 -0.00000343 0.00 0.00 -0.51 kinetic stress (kbar) 28965.44 0.00 0.00 0.00 28965.44 0.00 0.00 0.00 28965.44 local stress (kbar) -14757.52 -0.00 -0.00 -0.00 -14757.52 0.00 -0.00 0.00 -14757.52 nonloc. stress (kbar) 12907.30 0.00 0.00 0.00 12907.30 0.00 0.00 0.00 12907.30 hartree stress (kbar) 20808.66 0.00 0.00 0.00 20808.66 0.00 0.00 0.00 20808.66 exc-cor stress (kbar) -3179.99 -0.00 -0.00 -0.00 -3179.99 -0.00 -0.00 -0.00 -3179.99 corecor stress (kbar) -5298.43 -0.00 0.00 -0.00 -5298.43 0.00 0.00 0.00 -5298.43 ewald stress (kbar) -39445.97 0.00 0.00 0.00 -39445.97 0.00 0.00 0.00 -39445.97 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 = -465.2451841373 Ry new trust radius = 0.0003266769 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 362.11732 a.u.^3 ( 53.66025 Ang^3 ) CELL_PARAMETERS (angstrom) 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.885909736 1.885909736 1.885909736 O 1.885909736 1.885909736 0.000000000 O 1.885909736 -0.000000000 1.885909736 O 0.000000000 1.885909736 1.885909736 Writing output data file aiida.save Check: negative starting charge=(component1): -0.064072 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000017 0.000000 Check: negative starting charge=(component1): -0.064072 negative rho (up, down): 3.331E-02 3.321E-02 extrapolated charge 44.98868, renormalised to 45.00000 total cpu time spent up to now is 150.1 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4784 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9531 magn: 1.6999 constr: 0.0000 atom: 3 charge: 5.1676 magn: 0.1588 constr: 0.0000 atom: 4 charge: 5.1676 magn: 0.1588 constr: 0.0000 atom: 5 charge: 5.1676 magn: 0.1588 constr: 0.0000 total cpu time spent up to now is 156.1 secs total energy = -465.24464313 Ry Harris-Foulkes estimate = -465.30254810 Ry estimated scf accuracy < 0.00058044 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.1 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9379 magn: 1.7090 constr: 0.0000 atom: 3 charge: 5.1718 magn: 0.1577 constr: 0.0000 atom: 4 charge: 5.1718 magn: 0.1577 constr: 0.0000 atom: 5 charge: 5.1718 magn: 0.1577 constr: 0.0000 total cpu time spent up to now is 162.1 secs total energy = -465.24347712 Ry Harris-Foulkes estimate = -465.24780627 Ry estimated scf accuracy < 0.02809464 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4789 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9369 magn: 1.7093 constr: 0.0000 atom: 3 charge: 5.1713 magn: 0.1575 constr: 0.0000 atom: 4 charge: 5.1713 magn: 0.1575 constr: 0.0000 atom: 5 charge: 5.1713 magn: 0.1575 constr: 0.0000 total cpu time spent up to now is 168.0 secs total energy = -465.24519630 Ry Harris-Foulkes estimate = -465.24522903 Ry estimated scf accuracy < 0.00044345 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9361 magn: 1.7097 constr: 0.0000 atom: 3 charge: 5.1713 magn: 0.1574 constr: 0.0000 atom: 4 charge: 5.1713 magn: 0.1574 constr: 0.0000 atom: 5 charge: 5.1713 magn: 0.1574 constr: 0.0000 total cpu time spent up to now is 173.5 secs total energy = -465.24518463 Ry Harris-Foulkes estimate = -465.24520183 Ry estimated scf accuracy < 0.00019417 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 179.1 secs total energy = -465.24518332 Ry Harris-Foulkes estimate = -465.24518873 Ry estimated scf accuracy < 0.00004891 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4791 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 184.6 secs total energy = -465.24518402 Ry Harris-Foulkes estimate = -465.24518490 Ry estimated scf accuracy < 0.00000687 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.2 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 190.2 secs total energy = -465.24518437 Ry Harris-Foulkes estimate = -465.24518436 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 195.8 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518438 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9353 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 201.4 secs total energy = -465.24518429 Ry Harris-Foulkes estimate = -465.24518433 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.1 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 207.1 secs total energy = -465.24518431 Ry Harris-Foulkes estimate = -465.24518434 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 1.7 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 212.7 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 6.7E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 2.5 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 218.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.1984 -49.5351 -49.5351 -49.5351 -21.2919 -7.6435 -5.9454 -5.9454 -3.3594 -3.3594 -3.3594 6.4701 6.4701 6.4701 7.7302 7.7302 7.7302 8.9765 8.9765 9.2767 9.2767 9.2767 10.0985 10.0985 10.0985 16.4352 16.4352 17.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -86.1984 -49.5353 -49.5351 -49.5351 -21.2814 -7.6337 -6.0639 -5.9324 -3.3357 -3.3357 -3.1679 5.8217 6.4471 6.4471 7.4500 7.4500 7.7369 8.7320 8.9567 9.0453 9.4323 9.4323 10.1228 10.1228 10.6024 16.9367 16.9526 18.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -86.1985 -49.5356 -49.5350 -49.5350 -21.2602 -7.6564 -6.1904 -5.9062 -3.2873 -3.2873 -2.8518 4.8839 6.4295 6.4295 6.9768 6.9768 7.7504 8.1756 8.5756 8.9873 9.5239 9.5239 10.2953 10.2953 11.3724 17.9899 18.1258 19.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2273 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -86.1985 -49.5358 -49.5350 -49.5350 -21.2495 -7.6898 -6.2060 -5.8929 -3.2627 -3.2627 -2.7194 4.5058 6.4689 6.4689 6.7219 6.7219 7.7571 7.9072 8.3805 8.9865 9.5170 9.5170 10.4129 10.4129 11.6765 18.5280 18.8520 19.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0100 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -86.1984 -49.5352 -49.5352 -49.5350 -21.2713 -7.5918 -6.1358 -5.9690 -3.3119 -3.2434 -3.1084 5.7137 5.8967 6.4257 7.0293 7.2753 7.6721 8.6668 8.9489 9.3604 9.3666 9.5946 9.9726 10.1009 11.2319 17.3160 17.4398 18.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4930 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -86.1985 -49.5356 -49.5352 -49.5350 -21.2509 -7.5409 -6.2809 -5.9518 -3.2637 -3.2026 -2.9015 4.8568 5.8149 6.4003 6.4091 6.8779 7.6456 8.3952 8.8343 9.0463 9.7014 9.8527 10.1482 10.2136 12.0077 18.2073 18.6096 19.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.1985 -49.5358 -49.5351 -49.5349 -21.2407 -7.5383 -6.3106 -5.9414 -3.2391 -3.1962 -2.8064 4.4803 5.8814 6.0631 6.4526 6.6400 7.6431 8.3111 8.7255 8.8895 9.6865 9.9544 10.3237 10.3386 12.3047 18.7616 19.3321 19.8761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5349 -21.2323 -7.2775 -6.4601 -6.0556 -3.2155 -3.0712 -2.9753 4.6707 5.0466 5.6273 6.3814 6.6420 7.5152 8.5219 8.9308 9.6548 9.9697 10.0287 10.1036 10.1044 13.0157 18.7555 19.8536 19.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -86.1985 -49.5357 -49.5355 -49.5349 -21.2230 -7.1292 -6.5084 -6.1581 -3.1910 -3.0683 -2.9514 4.3648 4.9602 5.3106 6.4118 6.4725 7.4741 8.7355 8.8276 9.6336 9.9748 10.1359 10.1695 10.3052 13.4312 19.2713 19.7031 20.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2832 PWs) bands (ev): -86.1986 -49.5357 -49.5357 -49.5348 -21.2141 -6.6025 -6.6025 -6.5979 -3.1666 -3.0060 -3.0060 4.1707 4.7033 5.0233 6.3872 6.3872 7.4102 8.9334 8.9334 9.7746 10.1026 10.1026 10.1623 10.4559 13.9303 19.4109 19.5661 21.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2839 PWs) bands (ev): -86.1985 -49.5352 -49.5352 -49.5352 -21.2616 -7.5313 -6.0954 -6.0954 -3.2770 -3.2770 -3.0129 5.5917 5.8986 5.8986 6.9606 6.9606 7.2598 9.0321 9.0321 9.4135 9.4910 9.4910 9.5680 11.2016 11.2016 17.7169 17.7169 19.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5558 0.5558 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -86.1985 -49.5356 -49.5351 -49.5351 -21.2420 -7.4276 -6.2911 -6.0102 -3.3496 -3.1581 -2.9129 4.8355 5.7263 5.9116 6.3899 6.5174 7.1235 8.9213 8.9223 9.2811 9.5264 9.9020 10.0974 11.1048 12.1905 18.4802 18.7394 19.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7398 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -86.1985 -49.5357 -49.5351 -49.5351 -21.2322 -7.3913 -6.3561 -5.9652 -3.3888 -3.0673 -2.9126 4.4600 5.9020 5.9178 5.9287 6.3332 7.1327 8.8302 8.9154 9.0919 9.5203 10.1715 10.4054 11.0048 12.5452 19.0421 19.2643 20.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8775 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5351 -21.2240 -7.1632 -6.3815 -6.0847 -3.3747 -3.2012 -2.9558 4.6674 5.0506 5.6611 6.0043 6.4168 6.6539 9.0054 9.3301 9.7104 9.8662 9.9105 10.1395 11.4795 13.0037 18.9681 19.5029 19.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0960 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -86.1986 -49.5357 -49.5355 -49.5350 -21.2150 -6.9980 -6.4560 -6.1203 -3.4102 -3.1006 -3.0788 4.3515 4.9709 5.4527 6.0270 6.2401 6.5988 9.1984 9.2093 9.7368 9.9087 10.1242 10.3784 11.4664 13.4354 19.4760 19.5031 19.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1081 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -86.1986 -49.5356 -49.5356 -49.5350 -21.2064 -6.5097 -6.5097 -6.4968 -3.3234 -3.1783 -3.1783 4.1497 4.7063 5.2558 6.2214 6.2214 6.2683 9.3385 9.3385 9.8785 10.1564 10.1564 10.4787 11.4714 13.9328 19.1195 19.8771 20.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -86.1986 -49.5354 -49.5354 -49.5354 -21.2073 -6.8824 -6.2041 -6.2041 -3.4800 -3.4800 -3.1090 4.5404 5.0594 5.0594 5.8109 6.0998 6.0998 9.7981 9.7981 9.8144 10.0246 10.0246 10.2014 12.9662 12.9662 19.0821 19.1604 19.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -86.1986 -49.5356 -49.5354 -49.5354 -21.1989 -6.6607 -6.3489 -6.1016 -3.6325 -3.3994 -3.3076 4.2261 4.9408 5.0644 5.6725 5.9773 6.1141 9.8993 9.9016 10.0022 10.0462 10.1644 10.4361 12.9372 13.5525 18.9799 19.0453 19.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -86.1986 -49.5356 -49.5356 -49.5354 -21.1908 -6.2949 -6.2949 -6.2814 -3.6143 -3.5470 -3.5470 3.9928 4.7125 5.0324 5.6829 5.9758 5.9758 10.0673 10.0673 10.1195 10.3003 10.3003 10.5251 13.1966 13.9379 18.5542 18.8100 18.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -86.1986 -49.5355 -49.5355 -49.5355 -21.1830 -6.1660 -6.1660 -6.1660 -3.7503 -3.7503 -3.7503 3.7665 4.7156 4.7156 5.8781 5.8781 5.8781 10.2588 10.2588 10.2588 10.5487 10.5487 10.5487 13.9405 13.9405 18.2570 18.2570 18.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7682 -47.2094 -47.2094 -47.2094 -21.2796 -7.3772 -5.6220 -5.6220 -3.3430 -3.3430 -3.3430 6.6648 6.6648 6.6648 9.6376 9.6376 9.6376 9.6433 9.6433 9.6433 10.3899 10.3899 10.3899 10.9760 10.9760 16.5138 16.5138 18.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9053 0.9053 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -83.7682 -47.2096 -47.2093 -47.2093 -21.2692 -7.3729 -5.7578 -5.6085 -3.3196 -3.3196 -3.1328 6.2391 6.6622 6.6622 8.7767 8.7767 9.3706 9.4779 9.6491 10.0079 10.0079 10.7852 10.7852 10.9807 11.9311 17.0156 17.0525 18.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.9011 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -83.7683 -47.2101 -47.2092 -47.2092 -21.2483 -7.4084 -5.8998 -5.5814 -3.2721 -3.2721 -2.7985 5.5298 6.6603 6.6603 8.0911 8.0911 8.5788 8.9021 9.6722 9.8740 9.8740 10.9863 11.4197 11.4197 12.8288 18.1253 18.2142 19.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8960 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -83.7683 -47.2104 -47.2092 -47.2092 -21.2378 -7.4485 -5.9187 -5.5677 -3.2480 -3.2480 -2.6622 5.2278 6.6624 6.6624 7.8300 7.8300 8.2201 8.6952 9.6838 9.7983 9.7983 10.9882 11.6700 11.6700 13.1540 18.6801 18.9572 19.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8942 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -83.7682 -47.2096 -47.2096 -47.2093 -21.2593 -7.3340 -5.8407 -5.6511 -3.2964 -3.2061 -3.0782 6.0318 6.4407 6.6771 8.0591 8.5095 9.1627 9.2777 9.5659 9.8505 10.6569 10.6942 10.7760 11.4508 12.4550 17.4207 17.5265 19.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9973 0.9907 0.1241 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -83.7683 -47.2101 -47.2095 -47.2092 -21.2392 -7.2918 -6.0025 -5.6334 -3.2492 -3.1693 -2.8516 5.4318 6.3349 6.7171 7.2212 7.9554 8.8171 8.9284 9.4237 9.6720 10.6365 11.2484 11.3690 11.5599 13.3272 18.3337 18.7024 19.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.4589 0.2327 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2836 PWs) bands (ev): -83.7683 -47.2103 -47.2095 -47.2092 -21.2291 -7.2946 -6.0361 -5.6221 -3.2252 -3.1669 -2.7495 5.1484 6.3519 6.7467 6.8370 7.7047 8.6737 8.8545 9.3431 9.5228 10.6042 11.5384 11.5754 11.6178 13.6604 18.9068 19.4385 19.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0357 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -83.7683 -47.2100 -47.2100 -47.2091 -21.2209 -7.0257 -6.2012 -5.7483 -3.2026 -3.0133 -2.9289 5.1018 5.9132 6.3320 6.8708 7.6527 8.3128 8.9231 9.3125 10.4231 11.2560 11.2822 11.2905 11.7938 14.2924 18.8658 19.9396 19.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4433 0.3901 0.3737 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -83.7683 -47.2103 -47.2100 -47.2091 -21.2117 -6.8771 -6.2542 -5.8589 -3.1790 -3.0154 -2.8918 4.8664 5.8150 5.9764 6.9997 7.4589 8.0774 9.0783 9.2245 10.5315 11.2523 11.4446 11.5323 11.8394 14.7117 19.3997 19.7558 20.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4509 0.1307 0.0572 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2090 -21.2029 -6.3565 -6.3565 -6.3010 -3.1554 -2.9434 -2.9434 4.6335 5.6519 5.6602 7.3384 7.3384 7.5572 9.2736 9.2736 10.8524 11.4725 11.4969 11.4969 11.8969 15.2030 19.4554 19.6830 21.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9747 0.1024 0.0815 0.0815 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -83.7683 -47.2095 -47.2095 -47.2095 -21.2497 -7.2755 -5.7959 -5.7959 -3.2439 -3.2439 -2.9836 5.8424 6.4502 6.4502 8.0018 8.0018 8.2259 9.7091 9.7091 9.9422 10.6273 10.7772 10.7772 12.4412 12.4412 17.8144 17.8144 19.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -83.7683 -47.2100 -47.2095 -47.2095 -21.2304 -7.1776 -6.0148 -5.7007 -3.3263 -3.1175 -2.8710 5.3390 6.2751 6.4762 7.1561 7.4317 8.1054 9.5501 9.5546 9.8396 10.7639 11.2248 11.3275 12.3927 13.5011 18.5979 18.8254 19.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5076 0.3035 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -83.7683 -47.2103 -47.2094 -47.2094 -21.2207 -7.1453 -6.0865 -5.6497 -3.3713 -3.0348 -2.8572 5.0744 6.3335 6.4953 6.6788 7.2187 8.1427 9.4232 9.5154 9.6731 10.7783 11.4990 11.6371 12.3413 13.8833 19.1781 19.3443 20.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.0799 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -83.7683 -47.2100 -47.2100 -47.2094 -21.2127 -6.9106 -6.1161 -5.7831 -3.3519 -3.1489 -2.9139 5.0292 5.9208 6.3685 6.5996 7.3358 7.4922 9.5274 9.7660 10.4276 11.2218 11.3381 11.3470 12.8368 14.2827 19.0625 19.5838 19.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5141 0.2846 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -83.7684 -47.2102 -47.2099 -47.2093 -21.2037 -6.7435 -6.1975 -5.8203 -3.3888 -3.0452 -3.0351 4.7910 5.8242 6.1503 6.5972 7.1247 7.4615 9.6528 9.6588 10.5516 11.2992 11.4720 11.5901 12.8591 14.7168 19.5371 19.6106 19.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3567 0.1029 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2093 -21.1952 -6.2570 -6.2570 -6.2014 -3.3080 -3.1208 -3.1208 4.5477 5.6557 5.9317 6.7882 7.1111 7.1111 9.7489 9.7489 10.8770 11.5434 11.5576 11.5576 12.9079 15.2048 19.1697 19.9806 20.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.0509 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -83.7684 -47.2099 -47.2099 -47.2099 -21.1961 -6.6260 -5.9203 -5.9203 -3.4444 -3.4444 -3.0659 4.7350 5.9376 5.9376 6.5518 6.9460 6.9460 10.2132 10.2132 10.5940 11.3877 11.5020 11.5020 14.2518 14.2518 19.1513 19.2386 19.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2040 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -83.7684 -47.2101 -47.2098 -47.2098 -21.1878 -6.3969 -6.0810 -5.8040 -3.6098 -3.3539 -3.2666 4.4777 5.7994 5.9471 6.4292 6.8036 6.9668 10.2971 10.4465 10.6803 11.5360 11.5846 11.6766 14.2276 14.8318 19.0528 19.1261 19.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -83.7684 -47.2101 -47.2101 -47.2098 -21.1798 -6.0221 -6.0221 -5.9898 -3.5920 -3.5067 -3.5067 4.2141 5.6634 5.9021 6.4514 6.8119 6.8119 10.5720 10.5720 10.9271 11.7019 11.7019 11.7076 14.4857 15.2083 18.6155 18.8881 18.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9414 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -83.7684 -47.2101 -47.2101 -47.2101 -21.1721 -5.8768 -5.8768 -5.8768 -3.7252 -3.7252 -3.7252 3.9486 5.6672 5.6672 6.7000 6.7000 6.7000 10.9526 10.9526 10.9526 11.8032 11.8032 11.8032 15.2100 15.2100 18.3162 18.3162 18.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9242 0.9242 0.9242 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2285 ev ! total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 8.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -255.40143404 Ry hartree contribution = 153.69660845 Ry xc contribution = -72.12633893 Ry ewald contribution = -291.40344746 Ry smearing contrib. (-TS) = -0.01057235 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.14 -0.00000096 0.00000000 0.00000000 -0.14 0.00 0.00 0.00000000 -0.00000096 0.00000000 0.00 -0.14 0.00 0.00000000 0.00000000 -0.00000096 0.00 0.00 -0.14 kinetic stress (kbar) 28973.49 0.00 0.00 0.00 28973.49 0.00 0.00 0.00 28973.49 local stress (kbar) -14756.36 -0.00 -0.00 -0.00 -14756.36 -0.00 -0.00 -0.00 -14756.36 nonloc. stress (kbar) 12910.57 0.00 0.00 0.00 12910.57 0.00 0.00 0.00 12910.57 hartree stress (kbar) 20812.36 0.00 -0.00 0.00 20812.36 0.00 -0.00 0.00 20812.36 exc-cor stress (kbar) -3180.89 -0.00 -0.00 -0.00 -3180.89 -0.00 -0.00 -0.00 -3180.89 corecor stress (kbar) -5299.80 -0.00 0.00 -0.00 -5299.80 0.00 0.00 0.00 -5299.80 ewald stress (kbar) -39459.51 0.00 0.00 0.00 -39459.51 0.00 0.00 0.00 -39459.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -465.2451843229 Ry Begin final coordinates new unit-cell volume = 362.11732 a.u.^3 ( 53.66025 Ang^3 ) CELL_PARAMETERS (angstrom) 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.885909736 1.885909736 1.885909736 O 1.885909736 1.885909736 0.000000000 O 1.885909736 -0.000000000 1.885909736 O 0.000000000 1.885909736 1.885909736 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 2425 973 293 89775 22743 3791 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.1283 a.u. unit-cell volume = 362.1173 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.128318 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) = ( 0.999914 0.000000 0.000000 ) a(2) = ( 0.000000 0.999914 0.000000 ) a(3) = ( 0.000000 0.000000 0.999914 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000086 0.000000 0.000000 ) b(2) = ( 0.000000 1.000086 0.000000 ) b(3) = ( 0.000000 0.000000 1.000086 ) PseudoPot. # 1 for Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co tau( 2) = ( 0.4999571 0.4999571 0.4999571 ) 3 O tau( 3) = ( 0.4999571 0.4999571 0.0000000 ) 4 O tau( 4) = ( 0.4999571 -0.0000000 0.4999571 ) 5 O tau( 5) = ( 0.0000000 0.4999571 0.4999571 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co 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 0.1666810), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333619), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000429), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666810 0.1666810), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666810 0.3333619), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666810 -0.5000429), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333619 0.3333619), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333619 -0.5000429), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000429 -0.5000429), wk = 0.0138889 k( 11) = ( 0.1666810 0.1666810 0.1666810), wk = 0.0370370 k( 12) = ( 0.1666810 0.1666810 0.3333619), wk = 0.1111111 k( 13) = ( 0.1666810 0.1666810 -0.5000429), wk = 0.0555556 k( 14) = ( 0.1666810 0.3333619 0.3333619), wk = 0.1111111 k( 15) = ( 0.1666810 0.3333619 -0.5000429), wk = 0.1111111 k( 16) = ( 0.1666810 -0.5000429 -0.5000429), wk = 0.0277778 k( 17) = ( 0.3333619 0.3333619 0.3333619), wk = 0.0370370 k( 18) = ( 0.3333619 0.3333619 -0.5000429), wk = 0.0555556 k( 19) = ( 0.3333619 -0.5000429 -0.5000429), wk = 0.0277778 k( 20) = ( -0.5000429 -0.5000429 -0.5000429), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666810), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333619), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000429), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666810 0.1666810), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666810 0.3333619), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666810 -0.5000429), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333619 0.3333619), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333619 -0.5000429), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000429 -0.5000429), wk = 0.0138889 k( 31) = ( 0.1666810 0.1666810 0.1666810), wk = 0.0370370 k( 32) = ( 0.1666810 0.1666810 0.3333619), wk = 0.1111111 k( 33) = ( 0.1666810 0.1666810 -0.5000429), wk = 0.0555556 k( 34) = ( 0.1666810 0.3333619 0.3333619), wk = 0.1111111 k( 35) = ( 0.1666810 0.3333619 -0.5000429), wk = 0.1111111 k( 36) = ( 0.1666810 -0.5000429 -0.5000429), wk = 0.0277778 k( 37) = ( 0.3333619 0.3333619 0.3333619), wk = 0.0370370 k( 38) = ( 0.3333619 0.3333619 -0.5000429), wk = 0.0555556 k( 39) = ( 0.3333619 -0.5000429 -0.5000429), wk = 0.0277778 k( 40) = ( -0.5000429 -0.5000429 -0.5000429), 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: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 2897, 28) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.68 Mb ( 89775) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.95 Mb ( 2897, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035205 Check: negative starting charge=(component2): -0.028867 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.603E-02 2.954E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 265.3 secs per-process dynamical memory: 75.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.6 negative rho (up, down): 3.304E-02 3.111E-02 Magnetic moment per site: atom: 1 charge: 7.4753 magn: 0.1995 constr: 0.0000 atom: 2 charge: 12.9432 magn: 4.9338 constr: 0.0000 atom: 3 charge: 5.5677 magn: 0.9662 constr: 0.0000 atom: 4 charge: 5.5677 magn: 0.9662 constr: 0.0000 atom: 5 charge: 5.5677 magn: 0.9662 constr: 0.0000 total cpu time spent up to now is 273.0 secs total energy = -462.35917911 Ry Harris-Foulkes estimate = -465.28302228 Ry estimated scf accuracy < 5.52284279 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.79 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.323E-02 3.164E-02 Magnetic moment per site: atom: 1 charge: 7.4947 magn: 0.1622 constr: 0.0000 atom: 2 charge: 13.9140 magn: 3.9876 constr: 0.0000 atom: 3 charge: 5.2110 magn: 0.8911 constr: 0.0000 atom: 4 charge: 5.2110 magn: 0.8911 constr: 0.0000 atom: 5 charge: 5.2110 magn: 0.8911 constr: 0.0000 total cpu time spent up to now is 279.1 secs total energy = -462.51275266 Ry Harris-Foulkes estimate = -471.78766092 Ry estimated scf accuracy < 29.68498155 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.367E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.5309 magn: 0.0048 constr: 0.0000 atom: 2 charge: 13.7856 magn: 2.9225 constr: 0.0000 atom: 3 charge: 5.1375 magn: 0.4159 constr: 0.0000 atom: 4 charge: 5.1375 magn: 0.4159 constr: 0.0000 atom: 5 charge: 5.1375 magn: 0.4159 constr: 0.0000 total cpu time spent up to now is 285.0 secs total energy = -465.14223435 Ry Harris-Foulkes estimate = -465.15072006 Ry estimated scf accuracy < 0.24181714 Ry total magnetization = 3.89 Bohr mag/cell absolute magnetization = 4.14 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.7 negative rho (up, down): 3.348E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.4821 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.9422 magn: 2.3971 constr: 0.0000 atom: 3 charge: 5.1643 magn: 0.3390 constr: 0.0000 atom: 4 charge: 5.1643 magn: 0.3390 constr: 0.0000 atom: 5 charge: 5.1643 magn: 0.3390 constr: 0.0000 total cpu time spent up to now is 290.9 secs total energy = -465.14205395 Ry Harris-Foulkes estimate = -465.29631657 Ry estimated scf accuracy < 0.87576637 Ry total magnetization = 3.25 Bohr mag/cell absolute magnetization = 3.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.0 negative rho (up, down): 3.340E-02 3.333E-02 Magnetic moment per site: atom: 1 charge: 7.4772 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.8819 magn: 2.1628 constr: 0.0000 atom: 3 charge: 5.1867 magn: 0.2224 constr: 0.0000 atom: 4 charge: 5.1867 magn: 0.2224 constr: 0.0000 atom: 5 charge: 5.1867 magn: 0.2224 constr: 0.0000 total cpu time spent up to now is 296.6 secs total energy = -465.22720880 Ry Harris-Foulkes estimate = -465.24444091 Ry estimated scf accuracy < 0.05978097 Ry total magnetization = 3.08 Bohr mag/cell absolute magnetization = 3.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 negative rho (up, down): 3.334E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4733 magn: -0.0026 constr: 0.0000 atom: 2 charge: 13.9438 magn: 1.8674 constr: 0.0000 atom: 3 charge: 5.1726 magn: 0.1630 constr: 0.0000 atom: 4 charge: 5.1726 magn: 0.1630 constr: 0.0000 atom: 5 charge: 5.1726 magn: 0.1630 constr: 0.0000 total cpu time spent up to now is 302.3 secs total energy = -465.23198367 Ry Harris-Foulkes estimate = -465.24967373 Ry estimated scf accuracy < 0.09936053 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.6 negative rho (up, down): 3.335E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4787 magn: 0.0057 constr: 0.0000 atom: 2 charge: 13.9341 magn: 1.7858 constr: 0.0000 atom: 3 charge: 5.1721 magn: 0.1554 constr: 0.0000 atom: 4 charge: 5.1721 magn: 0.1554 constr: 0.0000 atom: 5 charge: 5.1721 magn: 0.1554 constr: 0.0000 total cpu time spent up to now is 307.9 secs total energy = -465.24415519 Ry Harris-Foulkes estimate = -465.24559350 Ry estimated scf accuracy < 0.00876549 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.4 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4796 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9333 magn: 1.7344 constr: 0.0000 atom: 3 charge: 5.1721 magn: 0.1530 constr: 0.0000 atom: 4 charge: 5.1721 magn: 0.1530 constr: 0.0000 atom: 5 charge: 5.1721 magn: 0.1530 constr: 0.0000 total cpu time spent up to now is 313.5 secs total energy = -465.24509301 Ry Harris-Foulkes estimate = -465.24508298 Ry estimated scf accuracy < 0.00007941 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.3 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4795 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9336 magn: 1.7214 constr: 0.0000 atom: 3 charge: 5.1722 magn: 0.1552 constr: 0.0000 atom: 4 charge: 5.1722 magn: 0.1552 constr: 0.0000 atom: 5 charge: 5.1722 magn: 0.1552 constr: 0.0000 total cpu time spent up to now is 319.5 secs total energy = -465.24519349 Ry Harris-Foulkes estimate = -465.24518214 Ry estimated scf accuracy < 0.00012130 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7135 constr: 0.0000 atom: 3 charge: 5.1717 magn: 0.1556 constr: 0.0000 atom: 4 charge: 5.1717 magn: 0.1556 constr: 0.0000 atom: 5 charge: 5.1717 magn: 0.1556 constr: 0.0000 total cpu time spent up to now is 325.0 secs total energy = -465.24517029 Ry Harris-Foulkes estimate = -465.24519961 Ry estimated scf accuracy < 0.00020579 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.5 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7126 constr: 0.0000 atom: 3 charge: 5.1717 magn: 0.1565 constr: 0.0000 atom: 4 charge: 5.1717 magn: 0.1565 constr: 0.0000 atom: 5 charge: 5.1717 magn: 0.1565 constr: 0.0000 total cpu time spent up to now is 330.6 secs total energy = -465.24518403 Ry Harris-Foulkes estimate = -465.24518397 Ry estimated scf accuracy < 0.00000198 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 2.1 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 336.3 secs total energy = -465.24518420 Ry Harris-Foulkes estimate = -465.24518423 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 342.0 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 2.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 347.7 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-12, avg # of iterations = 2.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 353.5 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-13, avg # of iterations = 2.3 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 359.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.1984 -49.5351 -49.5351 -49.5351 -21.2920 -7.6435 -5.9454 -5.9454 -3.3595 -3.3595 -3.3595 6.4701 6.4701 6.4701 7.7302 7.7302 7.7302 8.9765 8.9765 9.2767 9.2767 9.2767 10.0985 10.0985 10.0985 16.4351 16.4351 17.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -86.1984 -49.5353 -49.5351 -49.5351 -21.2814 -7.6337 -6.0639 -5.9324 -3.3357 -3.3357 -3.1679 5.8217 6.4472 6.4472 7.4500 7.4500 7.7369 8.7320 8.9567 9.0453 9.4323 9.4323 10.1228 10.1228 10.6024 16.9366 16.9526 18.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -86.1984 -49.5356 -49.5350 -49.5350 -21.2602 -7.6564 -6.1904 -5.9062 -3.2873 -3.2873 -2.8518 4.8839 6.4295 6.4295 6.9768 6.9768 7.7504 8.1757 8.5756 8.9873 9.5239 9.5239 10.2953 10.2953 11.3724 17.9899 18.1258 20.1249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2273 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -86.1985 -49.5358 -49.5349 -49.5349 -21.2495 -7.6898 -6.2060 -5.8929 -3.2627 -3.2627 -2.7194 4.5058 6.4689 6.4689 6.7219 6.7219 7.7572 7.9072 8.3805 8.9865 9.5170 9.5170 10.4129 10.4129 11.6765 18.5280 18.8520 19.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0100 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -86.1984 -49.5352 -49.5352 -49.5350 -21.2713 -7.5918 -6.1358 -5.9690 -3.3120 -3.2434 -3.1084 5.7137 5.8967 6.4257 7.0293 7.2753 7.6721 8.6668 8.9490 9.3604 9.3666 9.5946 9.9726 10.1009 11.2319 17.3159 17.4398 18.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4930 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -86.1985 -49.5356 -49.5352 -49.5349 -21.2510 -7.5409 -6.2809 -5.9518 -3.2637 -3.2026 -2.9015 4.8568 5.8149 6.4003 6.4092 6.8779 7.6456 8.3952 8.8343 9.0463 9.7014 9.8527 10.1482 10.2136 12.0077 18.2073 18.6096 19.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.1985 -49.5357 -49.5351 -49.5349 -21.2407 -7.5383 -6.3105 -5.9414 -3.2391 -3.1962 -2.8064 4.4803 5.8814 6.0631 6.4526 6.6400 7.6431 8.3111 8.7255 8.8895 9.6865 9.9544 10.3237 10.3386 12.3047 18.7616 19.3321 20.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5349 -21.2324 -7.2775 -6.4601 -6.0555 -3.2156 -3.0712 -2.9753 4.6707 5.0467 5.6273 6.3814 6.6420 7.5152 8.5220 8.9308 9.6548 9.9697 10.0287 10.1036 10.1044 13.0157 18.7555 19.8536 19.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -86.1985 -49.5357 -49.5355 -49.5348 -21.2230 -7.1292 -6.5084 -6.1581 -3.1911 -3.0683 -2.9514 4.3648 4.9602 5.3106 6.4118 6.4725 7.4741 8.7355 8.8277 9.6336 9.9748 10.1359 10.1695 10.3052 13.4313 19.2713 19.7030 20.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2832 PWs) bands (ev): -86.1985 -49.5356 -49.5356 -49.5348 -21.2141 -6.6025 -6.6025 -6.5979 -3.1666 -3.0060 -3.0060 4.1707 4.7033 5.0233 6.3873 6.3873 7.4102 8.9335 8.9335 9.7746 10.1026 10.1026 10.1623 10.4559 13.9304 19.4109 19.5661 21.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2839 PWs) bands (ev): -86.1984 -49.5352 -49.5352 -49.5352 -21.2616 -7.5313 -6.0954 -6.0954 -3.2771 -3.2771 -3.0129 5.5917 5.8987 5.8987 6.9606 6.9606 7.2598 9.0321 9.0321 9.4135 9.4910 9.4910 9.5680 11.2016 11.2016 17.7169 17.7169 19.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5557 0.5557 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -86.1985 -49.5355 -49.5351 -49.5351 -21.2420 -7.4276 -6.2911 -6.0102 -3.3496 -3.1581 -2.9129 4.8355 5.7263 5.9116 6.3899 6.5174 7.1236 8.9213 8.9223 9.2811 9.5264 9.9021 10.0975 11.1049 12.1905 18.4802 18.7394 19.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7398 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -86.1985 -49.5357 -49.5351 -49.5351 -21.2322 -7.3913 -6.3561 -5.9652 -3.3888 -3.0674 -2.9126 4.4600 5.9020 5.9178 5.9287 6.3333 7.1328 8.8302 8.9154 9.0919 9.5203 10.1715 10.4054 11.0048 12.5453 19.0421 19.2643 20.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8775 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5351 -21.2241 -7.1632 -6.3815 -6.0847 -3.3747 -3.2012 -2.9558 4.6675 5.0506 5.6611 6.0043 6.4168 6.6539 9.0054 9.3301 9.7104 9.8662 9.9105 10.1395 11.4796 13.0037 18.9681 19.5029 19.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0960 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -86.1985 -49.5356 -49.5354 -49.5350 -21.2150 -6.9980 -6.4560 -6.1203 -3.4102 -3.1007 -3.0788 4.3515 4.9709 5.4527 6.0270 6.2401 6.5989 9.1985 9.2093 9.7368 9.9087 10.1242 10.3784 11.4665 13.4354 19.4760 19.5031 19.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1081 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -86.1986 -49.5356 -49.5356 -49.5350 -21.2064 -6.5097 -6.5097 -6.4968 -3.3234 -3.1784 -3.1784 4.1497 4.7064 5.2558 6.2214 6.2214 6.2684 9.3385 9.3385 9.8785 10.1564 10.1564 10.4787 11.4714 13.9328 19.1195 19.8771 20.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -86.1986 -49.5354 -49.5354 -49.5354 -21.2073 -6.8824 -6.2041 -6.2041 -3.4800 -3.4800 -3.1091 4.5404 5.0595 5.0595 5.8110 6.0998 6.0998 9.7981 9.7981 9.8144 10.0246 10.0246 10.2014 12.9662 12.9662 19.0821 19.1604 19.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -86.1986 -49.5356 -49.5354 -49.5354 -21.1989 -6.6607 -6.3489 -6.1016 -3.6326 -3.3994 -3.3077 4.2261 4.9408 5.0644 5.6725 5.9773 6.1141 9.8994 9.9016 10.0022 10.0462 10.1644 10.4362 12.9372 13.5525 18.9799 19.0453 19.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -86.1986 -49.5355 -49.5355 -49.5353 -21.1909 -6.2949 -6.2949 -6.2814 -3.6144 -3.5470 -3.5470 3.9928 4.7125 5.0324 5.6829 5.9758 5.9758 10.0674 10.0674 10.1195 10.3004 10.3004 10.5251 13.1966 13.9379 18.5542 18.8100 18.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -86.1986 -49.5355 -49.5355 -49.5355 -21.1831 -6.1660 -6.1660 -6.1660 -3.7503 -3.7503 -3.7503 3.7665 4.7156 4.7156 5.8781 5.8781 5.8781 10.2588 10.2588 10.2588 10.5487 10.5487 10.5487 13.9405 13.9405 18.2570 18.2570 18.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7682 -47.2094 -47.2094 -47.2094 -21.2796 -7.3772 -5.6220 -5.6220 -3.3430 -3.3430 -3.3430 6.6648 6.6648 6.6648 9.6376 9.6376 9.6376 9.6432 9.6432 9.6432 10.3899 10.3899 10.3899 10.9760 10.9760 16.5138 16.5138 18.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9053 0.9053 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -83.7682 -47.2096 -47.2093 -47.2093 -21.2692 -7.3729 -5.7578 -5.6085 -3.3196 -3.3196 -3.1328 6.2391 6.6622 6.6622 8.7767 8.7767 9.3706 9.4779 9.6491 10.0079 10.0079 10.7852 10.7852 10.9807 11.9311 17.0156 17.0525 18.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.9011 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -83.7683 -47.2101 -47.2093 -47.2093 -21.2484 -7.4084 -5.8998 -5.5814 -3.2722 -3.2722 -2.7985 5.5298 6.6603 6.6603 8.0911 8.0911 8.5788 8.9021 9.6722 9.8740 9.8740 10.9863 11.4197 11.4197 12.8288 18.1253 18.2142 19.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8960 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -83.7683 -47.2104 -47.2092 -47.2092 -21.2378 -7.4485 -5.9187 -5.5677 -3.2480 -3.2480 -2.6623 5.2278 6.6624 6.6624 7.8300 7.8300 8.2201 8.6952 9.6838 9.7983 9.7983 10.9882 11.6700 11.6700 13.1540 18.6801 18.9572 19.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8942 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -83.7683 -47.2096 -47.2096 -47.2093 -21.2593 -7.3340 -5.8407 -5.6511 -3.2964 -3.2061 -3.0783 6.0318 6.4407 6.6771 8.0591 8.5095 9.1627 9.2777 9.5659 9.8505 10.6569 10.6942 10.7760 11.4507 12.4550 17.4207 17.5265 19.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9973 0.9907 0.1241 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -83.7683 -47.2101 -47.2095 -47.2092 -21.2392 -7.2918 -6.0025 -5.6334 -3.2493 -3.1694 -2.8516 5.4318 6.3349 6.7171 7.2212 7.9554 8.8171 8.9284 9.4237 9.6720 10.6365 11.2484 11.3690 11.5599 13.3272 18.3337 18.7024 19.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.4589 0.2327 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2836 PWs) bands (ev): -83.7683 -47.2104 -47.2095 -47.2092 -21.2292 -7.2946 -6.0361 -5.6221 -3.2253 -3.1669 -2.7495 5.1484 6.3519 6.7467 6.8370 7.7047 8.6737 8.8545 9.3431 9.5228 10.6041 11.5384 11.5754 11.6178 13.6604 18.9068 19.4385 19.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0357 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -83.7683 -47.2100 -47.2100 -47.2091 -21.2209 -7.0257 -6.2012 -5.7483 -3.2027 -3.0133 -2.9290 5.1018 5.9132 6.3320 6.8708 7.6527 8.3128 8.9231 9.3125 10.4231 11.2560 11.2822 11.2905 11.7938 14.2923 18.8658 19.9396 19.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4433 0.3901 0.3738 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -83.7684 -47.2103 -47.2100 -47.2091 -21.2117 -6.8771 -6.2542 -5.8589 -3.1790 -3.0154 -2.8918 4.8664 5.8150 5.9764 6.9997 7.4589 8.0774 9.0783 9.2245 10.5315 11.2523 11.4446 11.5323 11.8394 14.7117 19.3997 19.7558 20.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4509 0.1307 0.0572 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2091 -21.2029 -6.3565 -6.3565 -6.3010 -3.1555 -2.9434 -2.9434 4.6335 5.6519 5.6602 7.3384 7.3384 7.5572 9.2736 9.2736 10.8524 11.4725 11.4969 11.4969 11.8969 15.2030 19.4554 19.6830 21.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9747 0.1024 0.0815 0.0815 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -83.7683 -47.2096 -47.2096 -47.2096 -21.2497 -7.2756 -5.7959 -5.7959 -3.2439 -3.2439 -2.9836 5.8424 6.4502 6.4502 8.0018 8.0018 8.2259 9.7091 9.7091 9.9422 10.6273 10.7772 10.7772 12.4412 12.4412 17.8144 17.8144 19.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -83.7683 -47.2101 -47.2095 -47.2095 -21.2304 -7.1776 -6.0148 -5.7007 -3.3263 -3.1176 -2.8710 5.3390 6.2751 6.4762 7.1561 7.4317 8.1054 9.5501 9.5546 9.8396 10.7639 11.2248 11.3275 12.3927 13.5011 18.5978 18.8254 19.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5077 0.3035 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -83.7683 -47.2103 -47.2094 -47.2094 -21.2207 -7.1453 -6.0865 -5.6497 -3.3714 -3.0348 -2.8572 5.0744 6.3335 6.4953 6.6788 7.2187 8.1427 9.4232 9.5154 9.6731 10.7783 11.4990 11.6371 12.3413 13.8832 19.1781 19.3443 20.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.0799 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -83.7684 -47.2100 -47.2100 -47.2094 -21.2127 -6.9106 -6.1161 -5.7831 -3.3520 -3.1489 -2.9139 5.0292 5.9208 6.3685 6.5996 7.3358 7.4922 9.5274 9.7660 10.4276 11.2217 11.3381 11.3470 12.8368 14.2827 19.0624 19.5838 19.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5141 0.2846 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -83.7684 -47.2102 -47.2099 -47.2093 -21.2038 -6.7435 -6.1975 -5.8203 -3.3888 -3.0452 -3.0351 4.7910 5.8242 6.1503 6.5972 7.1247 7.4615 9.6528 9.6588 10.5516 11.2992 11.4720 11.5900 12.8591 14.7168 19.5371 19.6106 19.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3567 0.1029 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2093 -21.1953 -6.2570 -6.2570 -6.2014 -3.3080 -3.1209 -3.1209 4.5477 5.6557 5.9317 6.7882 7.1111 7.1111 9.7489 9.7489 10.8769 11.5434 11.5576 11.5576 12.9079 15.2047 19.1697 19.9805 20.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.0509 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -83.7684 -47.2099 -47.2099 -47.2099 -21.1962 -6.6261 -5.9203 -5.9203 -3.4444 -3.4444 -3.0659 4.7350 5.9376 5.9376 6.5518 6.9460 6.9460 10.2132 10.2132 10.5939 11.3877 11.5019 11.5019 14.2518 14.2518 19.1513 19.2386 19.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2040 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -83.7684 -47.2101 -47.2099 -47.2098 -21.1879 -6.3969 -6.0810 -5.8040 -3.6099 -3.3539 -3.2666 4.4777 5.7994 5.9471 6.4292 6.8036 6.9668 10.2971 10.4465 10.6803 11.5360 11.5846 11.6766 14.2276 14.8318 19.0528 19.1261 19.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -83.7684 -47.2101 -47.2101 -47.2098 -21.1799 -6.0222 -6.0222 -5.9898 -3.5921 -3.5067 -3.5067 4.2141 5.6634 5.9021 6.4514 6.8119 6.8119 10.5720 10.5720 10.9271 11.7019 11.7019 11.7076 14.4857 15.2083 18.6155 18.8881 18.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9414 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -83.7685 -47.2101 -47.2101 -47.2101 -21.1721 -5.8768 -5.8768 -5.8768 -3.7252 -3.7252 -3.7252 3.9486 5.6672 5.6672 6.7000 6.7000 6.7000 10.9526 10.9526 10.9526 11.8032 11.8032 11.8032 15.2100 15.2100 18.3162 18.3162 18.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9242 0.9242 0.9242 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2285 ev ! total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 3.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -255.40148176 Ry hartree contribution = 153.69666371 Ry xc contribution = -72.12634641 Ry ewald contribution = -291.40344746 Ry smearing contrib. (-TS) = -0.01057241 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.11 -0.00000072 0.00000000 0.00000000 -0.11 0.00 0.00 0.00000000 -0.00000072 0.00000000 0.00 -0.11 0.00 0.00000000 0.00000000 -0.00000072 0.00 0.00 -0.11 kinetic stress (kbar) 28973.49 0.00 0.00 0.00 28973.49 0.00 0.00 0.00 28973.49 local stress (kbar) -14756.35 -0.00 0.00 -0.00 -14756.35 -0.00 0.00 -0.00 -14756.35 nonloc. stress (kbar) 12910.59 0.00 0.00 0.00 12910.59 0.00 0.00 0.00 12910.59 hartree stress (kbar) 20812.37 0.00 -0.00 0.00 20812.37 -0.00 -0.00 -0.00 20812.37 exc-cor stress (kbar) -3180.89 -0.00 0.00 -0.00 -3180.89 0.00 0.00 0.00 -3180.89 corecor stress (kbar) -5299.80 0.00 0.00 0.00 -5299.80 0.00 0.00 0.00 -5299.80 ewald stress (kbar) -39459.51 0.00 0.00 0.00 -39459.51 0.00 0.00 0.00 -39459.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 15.56s CPU 15.72s WALL ( 2 calls) electrons : 246.98s CPU 249.33s WALL ( 3 calls) update_pot : 8.68s CPU 8.74s WALL ( 1 calls) forces : 30.83s CPU 30.99s WALL ( 3 calls) stress : 76.74s CPU 77.23s WALL ( 3 calls) Called by init_run: wfcinit : 1.08s CPU 1.10s WALL ( 2 calls) potinit : 2.56s CPU 2.61s WALL ( 2 calls) Called by electrons: c_bands : 48.28s CPU 48.68s WALL ( 43 calls) sum_band : 94.25s CPU 95.07s WALL ( 43 calls) v_of_rho : 18.54s CPU 18.91s WALL ( 46 calls) v_h : 0.65s CPU 0.66s WALL ( 46 calls) v_xc : 20.09s CPU 20.50s WALL ( 52 calls) newd : 87.80s CPU 88.32s WALL ( 46 calls) mix_rho : 2.63s CPU 2.67s WALL ( 43 calls) Called by c_bands: init_us_2 : 1.33s CPU 1.25s WALL ( 470 calls) cegterg : 43.34s CPU 43.62s WALL ( 215 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.02s WALL ( 215 calls) addusdens : 79.28s CPU 79.93s WALL ( 43 calls) Called by *egterg: h_psi : 35.47s CPU 35.64s WALL ( 717 calls) s_psi : 1.77s CPU 1.79s WALL ( 717 calls) g_psi : 0.24s CPU 0.28s WALL ( 492 calls) cdiaghg : 0.96s CPU 0.95s WALL ( 702 calls) cegterg:over : 1.68s CPU 1.67s WALL ( 492 calls) cegterg:upda : 1.29s CPU 1.29s WALL ( 492 calls) cegterg:last : 0.68s CPU 0.66s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 31.77s CPU 31.90s WALL ( 717 calls) h_psi:vnl : 3.50s CPU 3.51s WALL ( 717 calls) add_vuspsi : 1.68s CPU 1.82s WALL ( 717 calls) General routines calbec : 2.56s CPU 2.44s WALL ( 962 calls) fft : 10.44s CPU 10.48s WALL ( 1528 calls) ffts : 0.20s CPU 0.20s WALL ( 178 calls) fftw : 28.92s CPU 28.83s WALL ( 35968 calls) interpolate : 1.66s CPU 1.71s WALL ( 178 calls) Parallel routines fft_scatter : 4.88s CPU 5.20s WALL ( 37674 calls) PWSCF : 6m21.45s CPU 6m28.09s WALL This run was terminated on: 19: 7:57 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915885 resources: utime ~3080s, stime ~15s, Rss ~157856, inblocks ~255120, outblocks ~230976 ; . 19 1/data-file.xml 1c9ead3b4e01bdc62adf05a5a72f21a8 5b963ad6513c0b917ee1c49a24c2119c91877715 ? output ;
T T F F None free 7.128317604514616E+000 7.128317604514616E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.127705825053845E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.127705825053845E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.127705825053845E+000 1.000085831188294E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000085831188294E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000085831188294E+000 5 3 Co 5.893319500000000E+001 co_pbesol_v1.2.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 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: "O"}], "cell": [[4.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 0.0, 4.0]]}, "837= ": {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "480": {"array|kpoints":= [20, 3], "array|weights": [20], "pbc3": true, "pbc2": true, "pbc1": true, = "cell": [[3.77214321192591, 0.0, 0.0], [0.0, 3.77214321192591, 0.0], [0.0, = 0.0, 3.77214321192591]]}, "1853": {"retrieve_list": ["aiida.out", "./out/ai= ida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"],= "last_jobinfo": "{\"job_id\": \"459893\", \"wallclock_time_seconds\": 1516= , \"title\": \"aiida-33978\", \"num_machines\": 1, \"job_state\": \"RUNNING= \", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_r= aw\": \"nid01515\", \"submission_time\": {\"date\": \"2014-10-27T18:29:50.0= 00000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\= ": \"Detailed jobinfo obtained with command 'sacct --format=3DAllocCPUS,Acc= ount,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTi= meRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName= ,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,= MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRA= W,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCP= U,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D459893'\\nReturn = Code: 0\\n-------------------------------------------------------------\\ns= tdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster= |Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|G= ID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode= |MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Pr= iority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Sub= mit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134||= |||daint||03:22:16|12136|0:0|00:25:17|17:44:37|18:55:07|0:0|31143|ch3|45989= 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et/aiida_run/24/57/22b5-1401-483f-bafe-5807bc6c9814", "state": "FINISHED", = "linkname_retrieved": "retrieved", "custom_scheduler_commands": "#SBATCH --= account=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastchecktime": = "2014-10-27T17:56:02.847253"}, "2364": {"remote_path": "/scratch/daint/moun= et/aiida_run/93/99/a129-049c-4780-8b74-805e8f984a57"}, "3188": {"CONTROL": = {"calculation": "vc-relax", "restart_mode": "from_scratch", "max_seconds": = 1710, "wf_collect": true}, "ELECTRONS": {"diagonalization": "david", "mixin= g_mode": "plain", "mixing_beta": 0.7, "electron_maxstep": 50, "conv_thr": 1= e-10}, "SYSTEM": {"nspin": 2, "ecutwfc": 60, "occupations": "smearing", "de= gauss": 0.02, "smearing": "gaussian", "starting_magnetization": [0.5, 0.5, = 0.1], "ecutrho": 600}}, "3189": {"cmdline": ["-nk", "8"]}, "2649": {"array|= kpoints": [20, 3], "array|weights": [20], "pbc3": true, "pbc2": true, "pbc1= ": true, "cell": [[3.77181947215268, 0.0, 0.0], [0.0, 3.77181947215268, 0.0= ], [0.0, 0.0, 3.77181947215268]]}, "894": {"element": "Co", "md5": "3b4cd4e= 7cc7df4da9fdede0fd33e2193", "filename": "co_pbesol_v1.2.uspp.F.UPF"}, "2625= ": {}, "2879": {"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.= xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "last_jobinfo": "{= \"job_id\": \"460070\", \"wallclock_time_seconds\": 371, \"title\": \"aiida= -35029\", \"num_machines\": 1, \"job_state\": \"RUNNING\", \"queue_name\": = \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_raw\": \"nid02496\", = \"submission_time\": {\"date\": \"2014-10-27T19:01:24.000000\", \"timezone\= ": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\": \"Detailed jobinf= o obtained with command 'sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,= AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCod= e,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,M= axRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTas= k,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,R= esvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCPU,Timelimit,TotalCPU= ,UID,User,UserCPU --parsable --jobs=3D460070'\\nReturn Code: 0\\n----------= ---------------------------------------------------\\nstdout:\\nAllocCPUS|A= ccount|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPU= TimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Group|JobID|JobNa= me|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCP= U|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Partition|QOS= RAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspended|System= CPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||00:52:32|3= 152|0:0|00:06:34|18:58:11|19:07:58|0:0|31143|ch3|460070|aiida-35029||||||||= ||8|1|nid02496||36542|normal|1|8|00:03:13|00:25:44|1544|19:01:24|COMPLETED|= 18:58:11|00:00:00|00:00.140|00:30:00|00:01.620|22892|mounet|00:01.480|\\n1|= ch3|1134|00:00:00|0|8520K|77072K|daint||00:06:34|394||00:06:34|19:01:24|19:= 07:58|0:0|||460070.batch|batch|104352K|nid02496|0|252016K|nid02496|0|00:00:= 00|nid02496|0|1|1|nid02496|1||||1|INVALID|INVALID||19:01:24|COMPLETED|19:01= :24|00:00:00|00:00.140||00:01.620|||00:01.480|\\n\\nstderr:\\n\\n\", \"raw_= data\": [\"460070\", \"R\", \"None\", \"daint04\", \"mounet\", \"1\", \"8\"= , \"nid02496\", \"normal\", \"30:00\", \"6:11\", \"2014-10-27T19:01:24\", \= "aiida-35029\"], \"annotation\": \"None\", \"requested_wallclock_time_secon= ds\": 1800}", "job_id": "460070", "scheduler_state": "DONE", "parser": "qua= ntumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresource_params":= {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpiprocs_per_m= achine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/93/99/a129-= 049c-4780-8b74-805e8f984a57", "state": "FINISHED", "linkname_retrieved": "r= etrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3", "retriev= 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netization_units": "Bohrmag / cell", "fixed_occupations": false, "monkhorst= _pack_grid": [6, 6, 6], "number_of_symmetries": 48, "pointgroup_internation= al": "m-3m", "lsda": true, "pp_check_flag": true, "starting_magnetization":= [0.5, 0.5, 0.1], "wall_time": " 25m11.54s ", "smooth_fft_grid": [36, 36= , 36], "k_points_units": "2 pi / Angstrom", "homo_units": "eV", "do_not_use= _time_reversal": false, "scf_iterations": 17, "symmetries_units": "crystal"= , "pointgroup_schoenflies": "O_h", "wfc_cutoff": 816.341503518, "time_rever= sal_flag": true, "rho_cutoff": 8163.41503518, "q_real_space": false, "fermi= _energy_units": "eV", "number_of_atoms": 5, "monkhorst_pack_offset": [0, 0,= 0], "format_version": "1.4.0", "parser_info": "AiiDA QE Parser v0.1", "abs= olute_magnetization_units": "Bohrmag / cell", "energy": -6329.98255208927, = "homo": 11.2242384979917, "fermi_energy": 11.2242384979917, "energy_ewald":= -3964.40520418801, "no_time_rev_operations": false, "energy_accuracy_units= ": 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": -981.318607536359, "energy_ewald_units": "eV", "number_of_species": 3, "= energy_smearing_units": "eV", "warnings": [], "lda_plus_u_calculation": fal= se, "volume": 53.6740687310615, "stress": [[-0.0495744032042666, 0.0, 0.0],= [0.0, -0.0495744032042666, 0.0], [0.0, 0.0, -0.0495744032042666]], "creato= r_name": "pwscf", "energy_accuracy": 5.034105938361e-13, "number_of_atomic_= wfc": 38, "creator_version": "5.1", "stress_units": "GPascal", "energy_one_= electron": -3475.4307528191, "total_force_units": "ev / angstrom", "number_= of_k_points": 20, "energy_units": "eV", "energy_xc_units": "eV"}, "785": {"= array|energy_accuracy": [6], "array|energy_xc": [6], "array|lattice_vectors= _relax": [5, 3, 3], "array|energy_threshold": [6], "array|energy_one_electr= on": [6], "array|energy_smearing": [6], "array|atomic_positions_relax": [5,= 5, 3], "array|fermi_energy": [6], "array|atomic_species_name": [5], "array= |forces": [6, 5, 3], "array|scf_iterations": [6], "array|energy_ewald": [6]= , "array|absolute_magnetization": [6], "array|energy_hartree": [6], "array|= energy": [6], "array|total_magnetization": [6], "array|total_force": [6], "= array|stress": [6, 3, 3]}, "961": {"remote_path": "/scratch/daint/mounet/ai= ida_run/24/57/22b5-1401-483f-bafe-5807bc6c9814"}, "3190": {"mesh": [6, 6, 6= ], "offset": [0.0, 0.0, 0.0]}, "1577": {"element": "Sr", "md5": "635bff1625= df5273dba4129a01ed8c82", "filename": "sr_pbesol_v1.uspp.F.UPF"}}} ; quoted-printable 21 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"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": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 22 aiida/nodes/ . . ? ? . . 23 aiida/nodes/24/ . . ? ? . . 24 aiida/nodes/24/01/ . . ? ? . . 25 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 26 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 27 aiida/nodes/24/57/ . . ? ? . . 28 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/ . . ? ? . . 29 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/path/ . . ? ? . . 30 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/ . . ? ? . . 31 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/.aiida/ . . ? ? . . 32 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/.aiida/calcinfo.json e5bb656f2e09cb256a1dba3dae1e298e 4b1275a60b4f925d3a8bf97c4268f8c329c742bb ? ? '{"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/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/path/co_pbesol_v1.2.uspp.F.UPF", "./pseudo/co_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "245722b5-1401-483f-bafe-5807bc6c9814"}' . 33 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/.aiida/job_tmpl.json a55c2518856fdea6099529b4ab2724aa 92c3163fdb3de57cdad6528017c52aa70dfaf350 ? ? '{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-33978", "stdin_name": null}' . 34 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/_aiidasubmit.sh fc80d8ed982f1157d7713e5df5afe783 85f85268620f50b68ecfcc240b2149fc86cf0dca ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-33978" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=00:30:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 35 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/aiida.in 839e2aee5c8a8daa8f3c7bc1a13b1f25 dd7bd691a976d2e2c509dffc2d961779ab1e5253 ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 5.0000000000d-01 starting_magnetization(2) = 5.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Co 58.933195 co_pbesol_v1.2.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Co 2.0000000000 2.0000000000 2.0000000000 O 2.0000000000 2.0000000000 0.0000000000 O 2.0000000000 0.0000000000 2.0000000000 O 0.0000000000 2.0000000000 2.0000000000 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.0000000000 0.0000000000 0.0000000000 0.0000000000 4.0000000000 0.0000000000 0.0000000000 0.0000000000 4.0000000000 ; . 36 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/out/ . . ? ? . . 37 aiida/nodes/24/57/22b5-1401-483f-bafe-5807bc6c9814/raw_input/pseudo/ . . ? ? . . 38 aiida/nodes/3b/ . . ? ? . . 39 aiida/nodes/3b/18/ . . ? ? . . 40 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 41 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 42 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 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1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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1.59937166224E-09 1.06955540204E-09 7.10343178425E-10 4.68460531089E-10 3.06713927747E-10 1.99317314524E-10 1.28519797439E-10 8.21896913460E-11 5.20963512425E-11 3.26973158072E-11 2.02886109326E-11 1.24140482356E-11 7.45780003839E-12 4.36566258972E-12 2.45599163840E-12 1.29268811061E-12 6.00903473935E-13 2.12167476009E-13 3.00889518926E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 43 aiida/nodes/4d/ . . ? ? . . 44 aiida/nodes/4d/7b/ . . ? ? . . 45 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/ . . ? ? . . 46 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/ . . ? ? . . 47 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF 635bff1625df5273dba4129a01ed8c82 a4eb4d1d0baec2d06bc5bf74e8220128231a5de7 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.60000000000 -2.93165383700 4P 4 1 6.00 0.00000000000 1.60000000000 -1.61014886000 4D 4 2 1.00 0.00000000000 1.60000000000 -0.06650286200 5S 5 0 1.00 0.00000000000 1.60000000000 -0.24208208100 5P 5 1 0.00 0.00000000000 1.60000000000 -0.08850061100 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 10.00000000000 Z valence -69.75463052360 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 1.11502129158E-06 2.24910231600E-06 3.40256887279E-06 4.57575233058E-06 5.76898972226E-06 6.98262384186E-06 8.21700334297E-06 9.47248283894E-06 1.07494230047E-05 1.20481906805E-05 1.33691589772E-05 1.47127073833E-05 1.60792218743E-05 1.74690950235E-05 1.88827261144E-05 2.03205212559E-05 2.17828934987E-05 2.32702629542E-05 2.47830569146E-05 2.63217099766E-05 2.78866641653E-05 2.94783690618E-05 3.10972819321E-05 3.27438678585E-05 3.44185998733E-05 3.61219590947E-05 3.78544348647E-05 3.96165248901E-05 4.14087353853E-05 4.32315812177E-05 4.50855860556E-05 4.69712825187E-05 4.88892123312E-05 5.08399264772E-05 5.28239853590E-05 5.48419589584E-05 5.68944270002E-05 5.89819791187E-05 6.11052150273E-05 6.32647446905E-05 6.54611884994E-05 6.76951774498E-05 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1.73232368647E-03 1.82240371017E-03 1.91715144759E-03 2.01680740076E-03 2.12162438151E-03 2.23186808817E-03 2.34781774216E-03 2.46976683061E-03 2.59802371793E-03 2.73291247588E-03 2.87477363912E-03 3.02396499440E-03 3.18086249032E-03 3.34586109534E-03 3.51937575133E-03 3.70184237290E-03 3.89371887773E-03 4.09548623846E-03 4.30764966176E-03 4.53073974602E-03 4.76531371757E-03 5.01195675256E-03 5.27128331433E-03 5.54393857785E-03 5.83059991438E-03 6.13197846190E-03 6.44882070871E-03 6.78191021626E-03 7.13206937843E-03 7.50016128790E-03 7.88709162093E-03 8.29381069415E-03 8.72131553607E-03 9.17065209220E-03 9.64291747821E-03 1.01392624093E-02 1.06608935965E-02 1.12090764161E-02 1.17851374886E-02 1.23904675734E-02 1.30265243650E-02 1.36948355804E-02 1.43970020595E-02 1.51347009852E-02 1.59096892837E-02 1.67238071170E-02 1.75789814220E-02 1.84772297881E-02 1.94206641404E-02 2.04114949202E-02 2.14520350493E-02 2.25447043071E-02 2.36920335942E-02 2.48966695719E-02 2.61613791735E-02 2.74890544149E-02 2.88827173294E-02 3.03455248175E-02 3.18807738963E-02 3.34919068452E-02 3.51825164358E-02 3.69563515511E-02 3.88173222876E-02 4.07695058892E-02 4.28171519959E-02 4.49646884531E-02 4.72167268557E-02 4.95780681198E-02 5.20537082038E-02 5.46488434765E-02 5.73688762167E-02 6.02194198930E-02 6.32063043497E-02 6.63355806743E-02 6.96135258785E-02 7.30466473122E-02 7.66416866367E-02 8.04056233713E-02 8.43456780401E-02 8.84693146084E-02 9.27842423250E-02 9.72984169445E-02 1.02020040586E-01 1.06957561645E-01 1.12119672254E-01 1.17515305845E-01 1.23153632393E-01 1.29044052801E-01 1.35196191114E-01 1.41619885326E-01 1.48325175753E-01 1.55322291475E-01 1.62621634031E-01 1.70233758741E-01 1.78169352649E-01 1.86439209475E-01 1.95054201176E-01 2.04025245279E-01 2.13363268272E-01 2.23079164540E-01 2.33183750248E-01 2.43687711987E-01 2.54601549823E-01 2.65935513882E-01 2.77699535019E-01 2.89903147568E-01 3.02555405358E-01 3.15664789018E-01 3.29239105301E-01 3.43285376723E-01 3.57809722037E-01 3.72817226359E-01 3.88311799993E-01 4.04296027205E-01 4.20771001753E-01 4.37736150685E-01 4.55189045750E-01 4.73125200104E-01 4.91537852649E-01 5.10417737489E-01 5.29752838680E-01 5.49528131196E-01 5.69725305991E-01 5.90322481452E-01 6.11293899094E-01 6.32609606167E-01 6.54235123018E-01 6.76131099454E-01 6.98252957120E-01 7.20550522651E-01 7.42967651644E-01 7.65441845138E-01 7.87903862620E-01 8.10277333363E-01 8.32478369456E-01 8.54415186418E-01 8.75987733349E-01 8.97087341688E-01 9.17596395218E-01 9.37388031640E-01 9.56325882202E-01 9.74263858778E-01 9.91045998815E-01 1.00650638017E+00 1.02046911689E+00 1.03274845151E+00 1.04314895792E+00 1.05146587181E+00 1.05748556666E+00 1.06098619417E+00 1.06173851012E+00 1.05950690703E+00 1.05405067762E+00 1.04512553180E+00 1.03248539264E+00 1.01588449796E+00 9.95079830345E-01 9.69833904362E-01 9.39917932596E-01 9.05115396682E-01 8.65226041461E-01 8.20070313520E-01 7.69494255296E-01 7.13374864669E-01 6.51625921843E-01 5.84204274896E-01 5.11116567803E-01 4.32426379518E-01 3.48261728208E-01 2.58822875050E-01 1.64390343303E-01 6.53330377787E-02 -3.78836737414E-02 -1.44690096732E-01 -2.54404776395E-01 -3.66227758411E-01 -4.79234856370E-01 -5.92373298466E-01 -7.04459195441E-01 -8.14177344194E-01 -9.20083972002E-01 -1.02061311932E+00 -1.11408747126E+00 -1.19873456866E+00 -1.27270946669E+00 -1.33412506432E+00 -1.38109149774E+00 -1.41176618267E+00 -1.42441630763E+00 -1.41749581395E+00 -1.38973916990E+00 -1.34027453852E+00 -1.26875927369E+00 -1.17554104235E+00 -1.06184828817E+00 -9.30014206750E-01 -7.83738900591E-01 -6.28395185396E-01 -4.71381965552E-01 -3.22551236198E-01 -1.94529241468E-01 -1.04745226850E-01 -5.62086535972E-02 -2.03775212430E-02 2.03678020320E-03 -2.80413511486E-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 4.22726638881E-01 1 2 -2.81324354237E+00 2 2 -3.36486016382E+00 3 3 1.69231746466E-01 3 4 -1.70423673307E+00 4 4 -9.30408438531E-01 5 5 5.99250483289E+00 5 6 -4.74860439190E+00 6 6 8.08076344137E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -5.51098341817E-01 Q_int 0.00000000000E+00 -7.98395102109E-12 -3.24840349260E-11 -7.43473327498E-11 -1.34454877809E-10 -2.13722907470E-10 -3.13104159470E-10 -4.33589214339E-10 -5.76207885544E-10 -7.42030659026E-10 -9.32170183851E-10 -1.14778281577E-09 -1.39007021553E-09 -1.66028100386E-09 -1.95971247512E-09 -2.28971237163E-09 -2.65168072079E-09 -3.04707173732E-09 -3.47739579266E-09 -3.94422145409E-09 -4.44917759589E-09 -4.99395558502E-09 -5.58031154412E-09 -6.21006869423E-09 -6.88511978027E-09 -7.60742958203E-09 -8.37903751366E-09 -9.20206031483E-09 -1.00786948366E-08 -1.10112209256E-08 -1.20020044092E-08 -1.30535001866E-08 -1.41682554279E-08 -1.53489128860E-08 -1.65982143246E-08 -1.79190040673E-08 -1.93142326708E-08 -2.07869607272E-08 -2.23403628000E-08 -2.39777314980E-08 -2.57024816924E-08 -2.75181548814E-08 -2.94284237082E-08 -3.14370966373E-08 -3.35481227949E-08 -3.57655969778E-08 -3.80937648396E-08 -4.05370282566E-08 -4.30999508829E-08 -4.57872638991E-08 -4.86038719626E-08 -5.15548593659E-08 -5.46454964100E-08 -5.78812460010E-08 -6.12677704772E-08 -6.48109386744E-08 -6.85168332390E-08 -7.23917581948E-08 -7.64422467764E-08 -8.06750695337E-08 -8.50972427212E-08 -8.97160369789E-08 -9.45389863166E-08 -9.95738974118E-08 -1.04828859231E-07 -1.10312252987E-07 -1.16032762446E-07 -1.21999384587E-07 -1.28221440640E-07 -1.34708587506E-07 -1.41470829574E-07 -1.48518530952E-07 -1.55862428118E-07 -1.63513643023E-07 -1.71483696636E-07 -1.79784522972E-07 -1.88428483603E-07 -1.97428382672E-07 -2.06797482437E-07 -2.16549519345E-07 -2.26698720678E-07 -2.37259821764E-07 -2.48248083797E-07 -2.59679312270E-07 -2.71569876057E-07 -2.83936727146E-07 -2.96797421069E-07 -3.10170138036E-07 -3.24073704804E-07 -3.38527617307E-07 -3.53552064073E-07 -3.69167950450E-07 -3.85396923675E-07 -4.02261398818E-07 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0.00000000000E+00 0.00000000000E+00 ; . 48 aiida/nodes/59/ . . ? ? . . 49 aiida/nodes/59/bb/ . . ? ? . . 50 aiida/nodes/59/bb/387b-e265-42a5-b0d7-3ba424de977e/ . . ? ? . . 51 aiida/nodes/59/bb/387b-e265-42a5-b0d7-3ba424de977e/path/ . . ? ? . . 52 aiida/nodes/5b/ . . ? ? . . 53 aiida/nodes/5b/9b/ . . ? ? . . 54 aiida/nodes/5b/9b/6e83-88bb-4482-a6c1-a6f4cb099fce/ . . ? ? . . 55 aiida/nodes/5b/9b/6e83-88bb-4482-a6c1-a6f4cb099fce/path/ . . ? ? . . 56 aiida/nodes/5b/9b/6e83-88bb-4482-a6c1-a6f4cb099fce/path/kpoints.npy fe40e65a98d82321d8d2a691218364ab d4eb3c90e78ccd3b851ba045963c5267c4ce8c74 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAC2t+eVKZs/ALa3 55Upmz8AtrfnlSmbPwC2t+eVKZs/ALa355Upmz8AtrfnlSmbPwO2t+eVKas/A7a355Upqz8Dtrfn lSmrP4DIyW0wX7S/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAtrfnlSmbPwC2t+eV 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aiida/nodes/65/03/a2dd-b1a8-48af-b5f3-bd093d2d3822/path/ . . ? ? . . 62 aiida/nodes/79/ . . ? ? . . 63 aiida/nodes/79/ea/ . . ? ? . . 64 aiida/nodes/79/ea/4bbc-f130-4e39-81ad-6da8bccd8d4b/ . . ? ? . . 65 aiida/nodes/79/ea/4bbc-f130-4e39-81ad-6da8bccd8d4b/path/ . . ? ? . . 66 aiida/nodes/79/ea/4bbc-f130-4e39-81ad-6da8bccd8d4b/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 67 aiida/nodes/79/ea/4bbc-f130-4e39-81ad-6da8bccd8d4b/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 68 aiida/nodes/79/ea/4bbc-f130-4e39-81ad-6da8bccd8d4b/path/aiida.out 10959fe1c25a444f361152260125e925 36884c4bbd0964402852888f44b030bf90833c6c ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:29:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2733 1093 325 107207 27201 4385 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5590 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.5590 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.2048 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 431.8934 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.558905 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 Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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: 107207 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27201 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 3448, 28) NL pseudopotentials 3.95 Mb ( 3448, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.82 Mb ( 107207) G-vector shells 0.82 Mb ( 107207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.89 Mb ( 3448, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035047 Check: negative starting charge=(component2): -0.028707 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.587E-02 2.938E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 88.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.289E-02 3.096E-02 Magnetic moment per site: atom: 1 charge: 7.6720 magn: 0.2048 constr: 0.0000 atom: 2 charge: 13.1148 magn: 5.0725 constr: 0.0000 atom: 3 charge: 5.7555 magn: 0.9935 constr: 0.0000 atom: 4 charge: 5.7555 magn: 0.9935 constr: 0.0000 atom: 5 charge: 5.7555 magn: 0.9935 constr: 0.0000 total cpu time spent up to now is 20.8 secs total energy = -462.10490146 Ry Harris-Foulkes estimate = -465.31358365 Ry estimated scf accuracy < 5.81750355 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.97 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.301E-02 3.145E-02 Magnetic moment per site: atom: 1 charge: 7.6884 magn: 0.1665 constr: 0.0000 atom: 2 charge: 14.1075 magn: 4.1095 constr: 0.0000 atom: 3 charge: 5.3715 magn: 0.9180 constr: 0.0000 atom: 4 charge: 5.3715 magn: 0.9180 constr: 0.0000 atom: 5 charge: 5.3715 magn: 0.9180 constr: 0.0000 total cpu time spent up to now is 28.5 secs total energy = -462.62973908 Ry Harris-Foulkes estimate = -472.79510199 Ry estimated scf accuracy < 32.69791038 Ry total magnetization = 2.47 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 3.327E-02 3.293E-02 Magnetic moment per site: atom: 1 charge: 7.6915 magn: 0.0031 constr: 0.0000 atom: 2 charge: 14.1110 magn: 3.0788 constr: 0.0000 atom: 3 charge: 5.3100 magn: 0.5702 constr: 0.0000 atom: 4 charge: 5.3100 magn: 0.5702 constr: 0.0000 atom: 5 charge: 5.3100 magn: 0.5702 constr: 0.0000 total cpu time spent up to now is 35.9 secs total energy = -465.14049570 Ry Harris-Foulkes estimate = -465.10610456 Ry estimated scf accuracy < 0.11843677 Ry total magnetization = 4.57 Bohr mag/cell absolute magnetization = 4.76 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 3.1 negative rho (up, down): 3.315E-02 3.301E-02 Magnetic moment per site: atom: 1 charge: 7.6582 magn: -0.0151 constr: 0.0000 atom: 2 charge: 14.1668 magn: 2.7528 constr: 0.0000 atom: 3 charge: 5.3466 magn: 0.4748 constr: 0.0000 atom: 4 charge: 5.3466 magn: 0.4748 constr: 0.0000 atom: 5 charge: 5.3466 magn: 0.4748 constr: 0.0000 total cpu time spent up to now is 43.5 secs total energy = -465.17027952 Ry Harris-Foulkes estimate = -465.19193997 Ry estimated scf accuracy < 0.10267443 Ry total magnetization = 3.82 Bohr mag/cell absolute magnetization = 3.92 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.0 negative rho (up, down): 3.308E-02 3.308E-02 Magnetic moment per site: atom: 1 charge: 7.6512 magn: -0.0216 constr: 0.0000 atom: 2 charge: 14.1305 magn: 2.4942 constr: 0.0000 atom: 3 charge: 5.3547 magn: 0.3296 constr: 0.0000 atom: 4 charge: 5.3547 magn: 0.3296 constr: 0.0000 atom: 5 charge: 5.3547 magn: 0.3296 constr: 0.0000 total cpu time spent up to now is 50.8 secs total energy = -465.18275319 Ry Harris-Foulkes estimate = -465.18695562 Ry estimated scf accuracy < 0.03267539 Ry total magnetization = 3.62 Bohr mag/cell absolute magnetization = 3.72 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 1.9 negative rho (up, down): 3.304E-02 3.308E-02 Magnetic moment per site: atom: 1 charge: 7.6454 magn: -0.0165 constr: 0.0000 atom: 2 charge: 14.1910 magn: 2.2001 constr: 0.0000 atom: 3 charge: 5.3428 magn: 0.2600 constr: 0.0000 atom: 4 charge: 5.3428 magn: 0.2600 constr: 0.0000 atom: 5 charge: 5.3428 magn: 0.2600 constr: 0.0000 total cpu time spent up to now is 57.9 secs total energy = -465.17928547 Ry Harris-Foulkes estimate = -465.19752484 Ry estimated scf accuracy < 0.12374329 Ry total magnetization = 3.30 Bohr mag/cell absolute magnetization = 3.35 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 2.0 negative rho (up, down): 3.307E-02 3.302E-02 Magnetic moment per site: atom: 1 charge: 7.6544 magn: -0.0008 constr: 0.0000 atom: 2 charge: 14.1674 magn: 2.2276 constr: 0.0000 atom: 3 charge: 5.3447 magn: 0.2592 constr: 0.0000 atom: 4 charge: 5.3447 magn: 0.2592 constr: 0.0000 atom: 5 charge: 5.3447 magn: 0.2592 constr: 0.0000 total cpu time spent up to now is 65.1 secs total energy = -465.19073925 Ry Harris-Foulkes estimate = -465.19517284 Ry estimated scf accuracy < 0.02839487 Ry total magnetization = 3.19 Bohr mag/cell absolute magnetization = 3.24 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 1.1 negative rho (up, down): 3.306E-02 3.299E-02 Magnetic moment per site: atom: 1 charge: 7.6537 magn: 0.0030 constr: 0.0000 atom: 2 charge: 14.1726 magn: 2.2088 constr: 0.0000 atom: 3 charge: 5.3438 magn: 0.2530 constr: 0.0000 atom: 4 charge: 5.3438 magn: 0.2530 constr: 0.0000 atom: 5 charge: 5.3438 magn: 0.2530 constr: 0.0000 total cpu time spent up to now is 72.2 secs total energy = -465.19330770 Ry Harris-Foulkes estimate = -465.19358464 Ry estimated scf accuracy < 0.00278718 Ry total magnetization = 3.15 Bohr mag/cell absolute magnetization = 3.19 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-06, avg # of iterations = 1.1 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6533 magn: 0.0044 constr: 0.0000 atom: 2 charge: 14.1733 magn: 2.2074 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2492 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2492 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2492 constr: 0.0000 total cpu time spent up to now is 79.3 secs total energy = -465.19347618 Ry Harris-Foulkes estimate = -465.19347226 Ry estimated scf accuracy < 0.00001665 Ry total magnetization = 3.15 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.2 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6531 magn: 0.0051 constr: 0.0000 atom: 2 charge: 14.1749 magn: 2.2059 constr: 0.0000 atom: 3 charge: 5.3437 magn: 0.2474 constr: 0.0000 atom: 4 charge: 5.3437 magn: 0.2474 constr: 0.0000 atom: 5 charge: 5.3437 magn: 0.2474 constr: 0.0000 total cpu time spent up to now is 86.9 secs total energy = -465.19347302 Ry Harris-Foulkes estimate = -465.19348401 Ry estimated scf accuracy < 0.00004191 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.1 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0052 constr: 0.0000 atom: 2 charge: 14.1738 magn: 2.2070 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2465 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2465 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2465 constr: 0.0000 total cpu time spent up to now is 94.2 secs total energy = -465.19347749 Ry Harris-Foulkes estimate = -465.19348903 Ry estimated scf accuracy < 0.00010465 Ry total magnetization = 3.15 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.9 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2073 constr: 0.0000 atom: 3 charge: 5.3440 magn: 0.2463 constr: 0.0000 atom: 4 charge: 5.3440 magn: 0.2463 constr: 0.0000 atom: 5 charge: 5.3440 magn: 0.2463 constr: 0.0000 total cpu time spent up to now is 101.3 secs total energy = -465.19348293 Ry Harris-Foulkes estimate = -465.19348293 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 2.9 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2075 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 108.7 secs total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.6 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2076 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 116.1 secs total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 1.4 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2076 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 123.2 secs total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-12, avg # of iterations = 1.1 negative rho (up, down): 3.305E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.6532 magn: 0.0053 constr: 0.0000 atom: 2 charge: 14.1737 magn: 2.2076 constr: 0.0000 atom: 3 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 4 charge: 5.3439 magn: 0.2461 constr: 0.0000 atom: 5 charge: 5.3439 magn: 0.2461 constr: 0.0000 total cpu time spent up to now is 130.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3889 -24.3973 -9.3263 -8.0182 -8.0182 -6.3851 -6.3851 -6.3851 4.4635 4.4635 4.4635 5.0343 5.0343 5.0343 5.8067 5.8067 6.9839 6.9839 6.9839 7.5267 7.5267 7.5267 13.5168 13.7219 13.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3395 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3889 -24.3932 -9.3097 -8.1139 -8.0107 -6.3743 -6.3743 -6.2602 3.8060 4.4339 4.4339 4.9359 4.9359 5.0380 5.8072 6.0358 6.8037 7.0382 7.0382 7.5164 7.5164 7.6057 14.0504 14.1171 14.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3422 PWs) bands (ev): -89.0827 -52.3891 -52.3888 -52.3888 -24.3850 -9.2992 -8.2343 -7.9955 -6.3526 -6.3526 -6.0586 2.9849 4.3992 4.3992 4.7230 4.7230 5.0453 5.8084 5.8538 6.4809 7.1124 7.1124 7.5327 7.5327 7.9767 14.9014 14.9163 15.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -89.0827 -52.3891 -52.3888 -52.3888 -24.3808 -9.3072 -8.2640 -7.9879 -6.3416 -6.3416 -5.9749 2.6661 4.4111 4.4111 4.5911 4.5911 5.0490 5.6889 5.8093 6.3341 7.1323 7.1323 7.5593 7.5593 8.1676 15.3306 15.3721 17.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9738 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3389 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3888 -24.3892 -9.2728 -8.1689 -8.0429 -6.3636 -6.3047 -6.2312 3.7841 3.8219 4.4027 4.6548 4.8084 5.0912 5.9550 6.2931 6.8199 7.0419 7.0887 7.0950 7.4901 8.1651 14.4102 14.5203 14.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3394 PWs) bands (ev): -89.0827 -52.3890 -52.3889 -52.3888 -24.3812 -9.2141 -8.2967 -8.0347 -6.3420 -6.2876 -6.0902 2.9769 3.8225 4.2408 4.3624 4.6053 5.1267 5.9707 6.2424 6.6552 7.0002 7.1600 7.3784 7.4750 8.6544 15.1077 15.3274 15.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2776 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3386 PWs) bands (ev): -89.0827 -52.3891 -52.3889 -52.3888 -24.3772 -9.1963 -8.3373 -8.0276 -6.3311 -6.2887 -6.0247 2.6528 3.8929 4.0010 4.3740 4.4814 5.1367 5.9983 6.0922 6.5509 7.0155 7.1766 7.4896 7.5664 8.8333 15.5264 15.7943 16.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0642 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3387 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3888 -24.3737 -9.0168 -8.4255 -8.1196 -6.3207 -6.1884 -6.1361 2.8634 3.0847 3.6893 4.3011 4.4263 5.2202 6.1537 6.5189 6.8175 6.8788 7.2436 7.3818 7.5492 9.4988 15.5678 16.0965 16.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3394 PWs) bands (ev): -89.0827 -52.3891 -52.3890 -52.3888 -24.3699 -8.8986 -8.4742 -8.1918 -6.3100 -6.1909 -6.1106 2.5792 3.0306 3.4689 4.2975 4.3231 5.2532 6.3667 6.3887 6.8076 6.8932 7.2627 7.3626 7.7331 9.8273 15.9599 16.1512 16.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3388 PWs) bands (ev): -89.0827 -52.3891 -52.3891 -52.3888 -24.3663 -8.5386 -8.5386 -8.4909 -6.2993 -6.1451 -6.1451 2.4255 2.8098 3.2606 4.2583 4.2583 5.2983 6.5326 6.5326 6.8184 6.8264 7.3046 7.3046 7.8927 10.2431 15.9353 16.2107 17.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3410 PWs) bands (ev): -89.0827 -52.3889 -52.3889 -52.3889 -24.3853 -9.2243 -8.1406 -8.1406 -6.3277 -6.3277 -6.1809 3.7452 3.8289 3.8289 4.6130 4.6130 4.8170 6.4064 6.4064 6.7524 6.9006 6.9006 7.2107 8.1346 8.1346 14.7495 14.7495 14.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3406 PWs) bands (ev): -89.0827 -52.3890 -52.3889 -52.3889 -24.3776 -9.1313 -8.3036 -8.0812 -6.3769 -6.2572 -6.1073 2.9724 3.7906 3.8549 4.2511 4.2981 4.7290 6.3794 6.4486 6.7840 6.8383 7.2075 7.4239 8.0386 8.8044 15.3534 15.4575 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.0853 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3378 PWs) bands (ev): -89.0827 -52.3891 -52.3889 -52.3889 -24.3737 -9.0896 -8.3687 -8.0499 -6.4033 -6.2185 -6.0854 2.6422 3.8846 3.9158 3.9441 4.1492 4.7312 6.2971 6.4441 6.7006 6.8489 7.4242 7.6161 7.9332 9.0405 15.7920 15.8159 16.5215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0047 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3375 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3889 -24.3702 -8.9354 -8.3690 -8.1453 -6.3898 -6.2650 -6.1351 2.8669 3.0890 3.7097 3.9405 4.2361 4.4082 6.5484 6.7908 6.8894 7.0615 7.2245 7.5962 8.2369 9.4858 15.7375 15.8645 16.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9429 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3382 PWs) bands (ev): -89.0827 -52.3891 -52.3890 -52.3889 -24.3666 -8.8058 -8.4361 -8.1705 -6.4109 -6.2095 -6.1963 2.5721 3.0389 3.5484 3.9815 4.0916 4.3671 6.6493 6.7544 6.9085 7.1150 7.3997 7.7572 8.1826 9.8280 15.9591 16.0984 16.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3392 PWs) bands (ev): -89.0827 -52.3891 -52.3891 -52.3888 -24.3630 -8.4716 -8.4716 -8.4276 -6.3733 -6.2444 -6.2444 2.4128 2.8118 3.3840 4.0875 4.0875 4.1580 6.8128 6.8128 6.9114 7.3793 7.3793 7.9093 8.1146 10.2451 15.6980 16.4862 16.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9866 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3380 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3633 -8.7338 -8.2420 -8.2420 -6.4321 -6.4321 -6.2178 2.7754 3.0989 3.0989 3.7883 3.9487 3.9487 6.8794 7.0737 7.0737 7.3576 7.3576 7.6973 9.4467 9.4467 15.5437 15.7986 15.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3390 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3598 -8.5684 -8.3578 -8.1692 -6.5249 -6.3724 -6.3342 2.4878 3.0165 3.1048 3.6599 3.8315 3.9549 6.9722 7.0896 7.1069 7.4412 7.6132 7.8212 9.4168 9.9222 15.5261 15.6280 15.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3376 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3564 -8.3178 -8.3178 -8.2956 -6.5160 -6.4621 -6.4621 2.3033 2.8160 3.0835 3.6155 3.8283 3.8283 7.1029 7.1393 7.1393 7.7091 7.7091 7.9429 9.6207 10.2490 15.2236 15.4209 15.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3448 PWs) bands (ev): -89.0827 -52.3890 -52.3890 -52.3890 -24.3531 -8.2266 -8.2266 -8.2266 -6.5850 -6.5850 -6.5850 2.1269 2.8180 2.8180 3.7234 3.7234 3.7234 7.2103 7.2103 7.2103 7.9599 7.9599 7.9599 10.2509 10.2509 14.9729 14.9729 14.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -86.0099 -49.4418 -49.4418 -49.4418 -24.3915 -8.9213 -7.5496 -7.5496 -6.3774 -6.3774 -6.3774 4.7726 4.7726 4.7726 7.4596 7.4596 7.4596 7.4897 7.4897 7.4897 7.9673 7.9673 7.9673 8.3958 8.3958 13.7436 13.7870 13.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9986 0.7744 0.7744 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3395 PWs) bands (ev): -86.0099 -49.4419 -49.4417 -49.4417 -24.3875 -8.9152 -7.6717 -7.5416 -6.3669 -6.3669 -6.2192 4.4557 4.7929 4.7929 6.7727 6.7727 7.1757 7.2873 7.4673 7.7189 7.7189 8.3350 8.3350 8.3969 9.1521 14.1672 14.2098 14.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8576 0.8576 0.7728 0.0007 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3422 PWs) bands (ev): -86.0099 -49.4420 -49.4417 -49.4417 -24.3794 -8.9308 -7.8044 -7.5255 -6.3457 -6.3457 -5.9870 3.9207 4.8499 4.8499 6.1867 6.1867 6.4069 6.9314 7.4829 7.6177 7.6177 8.3984 8.8380 8.8380 9.8186 15.0256 15.0564 16.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7704 0.0612 0.0612 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -86.0099 -49.4421 -49.4417 -49.4417 -24.3754 -8.9532 -7.8314 -7.5174 -6.3350 -6.3350 -5.8962 3.6893 4.8929 4.8929 5.9470 5.9470 6.1073 6.7719 7.4907 7.5636 7.5636 8.3990 9.0305 9.0305 10.0543 15.4930 15.5122 16.3531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7694 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3389 PWs) bands (ev): -86.0099 -49.4418 -49.4418 -49.4417 -24.3836 -8.8845 -7.7452 -7.5818 -6.3565 -6.2600 -6.1978 4.2837 4.6547 4.8240 6.1414 6.5799 7.0299 7.1047 7.3166 7.6071 8.2635 8.2685 8.3246 8.7611 9.6065 14.5118 14.5991 14.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9252 0.9215 0.8694 0.1262 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3394 PWs) bands (ev): -86.0099 -49.4420 -49.4418 -49.4417 -24.3757 -8.8442 -7.8904 -7.5716 -6.3355 -6.2502 -6.0226 3.8178 4.6084 4.9084 5.4175 6.1019 6.7029 6.8521 7.2139 7.4866 8.2381 8.6880 8.8039 8.8554 10.2815 15.2378 15.4541 16.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9422 0.2221 0.0858 0.0511 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3386 PWs) bands (ev): -86.0099 -49.4421 -49.4418 -49.4417 -24.3718 -8.8390 -7.9293 -7.5633 -6.3249 -6.2559 -5.9467 3.5963 4.6336 4.9722 5.0994 5.8673 6.5640 6.8018 7.1654 7.3747 8.2145 8.8220 8.9600 8.9954 10.5269 15.6810 15.9340 16.6374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9551 0.0719 0.0147 0.0091 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3387 PWs) bands (ev): -86.0099 -49.4420 -49.4420 -49.4417 -24.3683 -8.6448 -8.0515 -7.6673 -6.3150 -6.1094 -6.0745 3.4956 4.3265 4.6874 5.0694 5.8891 6.3264 6.7927 7.0516 8.0896 8.7091 8.7405 8.7509 8.9934 11.1085 15.6795 16.2456 16.5383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.1909 0.1497 0.1375 0.0093 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3394 PWs) bands (ev): -86.0099 -49.4421 -49.4420 -49.4417 -24.3646 -8.5302 -8.1025 -7.7508 -6.3046 -6.1186 -6.0282 3.2933 4.2592 4.4077 5.2092 5.7103 6.1424 6.8609 6.9999 8.1770 8.7207 8.8580 8.9353 9.0229 11.4504 16.0998 16.2347 17.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9707 0.1749 0.0497 0.0202 0.0061 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3388 PWs) bands (ev): -86.0099 -49.4421 -49.4421 -49.4416 -24.3610 -8.1809 -8.1809 -8.0489 -6.2944 -6.0572 -6.0572 3.0864 4.1521 4.1564 5.5723 5.6330 5.6330 6.9978 6.9978 8.4373 8.8757 8.9095 8.9095 9.0589 11.8650 16.0061 16.3397 17.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7047 0.0409 0.0277 0.0277 0.0035 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3410 PWs) bands (ev): -86.0099 -49.4418 -49.4418 -49.4418 -24.3798 -8.8401 -7.7093 -7.7093 -6.2906 -6.2906 -6.1466 4.1253 4.6749 4.6749 6.1266 6.1266 6.1855 7.4453 7.4453 7.7266 8.1891 8.3376 8.3376 9.5935 9.5935 14.8397 14.8397 15.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.8546 0.8546 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3406 PWs) bands (ev): -86.0099 -49.4420 -49.4418 -49.4418 -24.3721 -8.7602 -7.9010 -7.6315 -6.3579 -6.2095 -6.0486 3.7154 4.5736 4.7296 5.3461 5.6105 6.1629 7.2863 7.3684 7.6508 8.3069 8.6892 8.7581 9.5490 10.4312 15.4706 15.5755 15.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8879 0.2204 0.1294 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3378 PWs) bands (ev): -86.0099 -49.4421 -49.4418 -49.4418 -24.3683 -8.7287 -7.9700 -7.5890 -6.3954 -6.1767 -6.0107 3.5033 4.6056 4.7713 4.9859 5.4030 6.1888 7.1757 7.3450 7.5297 8.3225 8.9048 9.0022 9.5014 10.7215 15.9280 15.9333 16.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8717 0.0293 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3375 PWs) bands (ev): -86.0099 -49.4420 -49.4420 -49.4418 -24.3649 -8.5619 -7.9838 -7.7017 -6.3737 -6.1969 -6.0775 3.3999 4.3354 4.7130 4.8250 5.5358 5.6172 7.3393 7.4884 8.1032 8.6641 8.7711 8.7714 9.8849 11.0981 15.8293 15.9959 16.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.2608 0.1157 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3382 PWs) bands (ev): -86.0099 -49.4421 -49.4420 -49.4418 -24.3613 -8.4327 -8.0570 -7.7271 -6.3999 -6.1483 -6.1227 3.1950 4.2661 4.5257 4.8435 5.3282 5.6079 7.4059 7.4265 8.1967 8.7303 8.8736 8.9653 9.8926 11.4528 16.0505 16.2167 16.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.1624 0.0418 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3392 PWs) bands (ev): -86.0099 -49.4421 -49.4421 -49.4417 -24.3577 -8.1025 -8.1025 -7.9871 -6.3665 -6.1676 -6.1676 2.9821 4.1550 4.3278 4.9780 5.3316 5.3316 7.4719 7.4719 8.4561 8.9228 8.9405 8.9405 9.9160 11.8662 15.7745 16.5995 16.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6702 0.0236 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3380 PWs) bands (ev): -86.0099 -49.4420 -49.4420 -49.4420 -24.3580 -8.3544 -7.8244 -7.8244 -6.3959 -6.3959 -6.1621 3.0868 4.3568 4.3568 4.8271 5.1194 5.1194 7.9096 7.9096 8.2368 8.7760 8.8755 8.8755 11.0675 11.0675 15.6418 15.8921 15.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9429 0.1108 0.0410 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3390 PWs) bands (ev): -86.0100 -49.4421 -49.4420 -49.4420 -24.3545 -8.1788 -7.9622 -7.7257 -6.5145 -6.3193 -6.2852 2.8711 4.2508 4.3707 4.7046 4.9634 5.1273 7.9891 8.0856 8.3035 8.8899 8.9405 9.0124 11.0448 11.5476 15.6220 15.7263 15.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9910 0.8913 0.0348 0.0189 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3376 PWs) bands (ev): -86.0100 -49.4421 -49.4421 -49.4419 -24.3512 -7.9134 -7.9134 -7.8584 -6.5058 -6.4198 -6.4198 2.6496 4.1609 4.3338 4.6664 4.9669 4.9669 8.2010 8.2010 8.4942 9.0219 9.0219 9.0301 11.2550 11.8685 15.3057 15.5162 15.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.5958 0.0062 0.0062 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3448 PWs) bands (ev): -86.0100 -49.4420 -49.4420 -49.4420 -24.3479 -7.7912 -7.7912 -7.7912 -6.5732 -6.5732 -6.5732 2.4267 4.1638 4.1638 4.8333 4.8333 4.8333 8.5135 8.5135 8.5135 9.0916 9.0916 9.0916 11.8697 11.8697 15.0464 15.0464 15.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5564 0.5564 0.5564 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5408 ev ! total energy = -465.19348297 Ry Harris-Foulkes estimate = -465.19348297 Ry estimated scf accuracy < 1.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -280.96106094 Ry hartree contribution = 162.22127679 Ry xc contribution = -71.66396809 Ry ewald contribution = -274.78029935 Ry smearing contrib. (-TS) = -0.00943139 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.305E-02 3.298E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -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): 3.305E-02 3.298E-02 total stress (Ry/bohr**3) (kbar) P= -190.43 -0.00129453 0.00000000 0.00000000 -190.43 0.00 0.00 0.00000000 -0.00129453 0.00000000 0.00 -190.43 0.00 0.00000000 0.00000000 -0.00129453 0.00 0.00 -190.43 kinetic stress (kbar) 24002.78 0.00 0.00 0.00 24002.78 0.00 0.00 0.00 24002.78 local stress (kbar) -15186.03 -0.00 -0.00 -0.00 -15186.03 -0.00 -0.00 -0.00 -15186.03 nonloc. stress (kbar) 10836.19 0.00 0.00 0.00 10836.19 0.00 0.00 0.00 10836.19 hartree stress (kbar) 18417.79 0.00 0.00 0.00 18417.79 0.00 0.00 0.00 18417.79 exc-cor stress (kbar) -2622.76 0.00 0.00 0.00 -2622.76 0.00 0.00 0.00 -2622.76 corecor stress (kbar) -4441.22 0.00 0.00 0.00 -4441.22 -0.00 0.00 -0.00 -4441.22 ewald stress (kbar) -31197.18 0.00 0.00 0.00 -31197.18 0.00 0.00 0.00 -31197.18 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 = -465.1934829694 Ry new trust radius = 0.1345146966 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 391.30348 a.u.^3 ( 57.98519 Ang^3 ) CELL_PARAMETERS (angstrom) 3.870547201 0.000000000 0.000000000 0.000000000 3.870547201 0.000000000 0.000000000 0.000000000 3.870547201 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.935273600 1.935273600 1.935273600 O 1.935273600 1.935273600 0.000000000 O 1.935273600 -0.000000000 1.935273600 O 0.000000000 1.935273600 1.935273600 Writing output data file aiida.save Check: negative starting charge=(component1): -0.063753 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000019 0.000000 Check: negative starting charge=(component1): -0.063755 negative rho (up, down): 2.998E-02 2.992E-02 extrapolated charge 40.43907, renormalised to 45.00000 total cpu time spent up to now is 193.1 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.3 negative rho (up, down): 3.492E-02 3.478E-02 Magnetic moment per site: atom: 1 charge: 7.4463 magn: 0.0180 constr: 0.0000 atom: 2 charge: 16.7398 magn: 0.6854 constr: 0.0000 atom: 3 charge: 4.9329 magn: 0.4599 constr: 0.0000 atom: 4 charge: 4.9329 magn: 0.4599 constr: 0.0000 atom: 5 charge: 4.9329 magn: 0.4599 constr: 0.0000 total cpu time spent up to now is 202.5 secs total energy = -447.98814520 Ry Harris-Foulkes estimate = -494.29065804 Ry estimated scf accuracy < 18.05247839 Ry total magnetization = 2.06 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 negative rho (up, down): 3.291E-02 3.302E-02 Magnetic moment per site: atom: 1 charge: 7.9819 magn: 0.0414 constr: 0.0000 atom: 2 charge: 14.7439 magn: 0.5466 constr: 0.0000 atom: 3 charge: 5.2066 magn: 0.3787 constr: 0.0000 atom: 4 charge: 5.2066 magn: 0.3787 constr: 0.0000 atom: 5 charge: 5.2066 magn: 0.3787 constr: 0.0000 total cpu time spent up to now is 210.6 secs total energy = -465.99046610 Ry Harris-Foulkes estimate = -501.76644065 Ry estimated scf accuracy < 101.13707786 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 3.215E-02 3.215E-02 Magnetic moment per site: atom: 1 charge: 7.9018 magn: 0.0443 constr: 0.0000 atom: 2 charge: 13.6906 magn: 0.4475 constr: 0.0000 atom: 3 charge: 5.2693 magn: 0.3119 constr: 0.0000 atom: 4 charge: 5.2693 magn: 0.3119 constr: 0.0000 atom: 5 charge: 5.2693 magn: 0.3119 constr: 0.0000 total cpu time spent up to now is 218.2 secs total energy = -460.10884544 Ry Harris-Foulkes estimate = -469.54860602 Ry estimated scf accuracy < 37.83523070 Ry total magnetization = 0.49 Bohr mag/cell absolute magnetization = 0.52 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 3.182E-02 3.185E-02 Magnetic moment per site: atom: 1 charge: 7.8406 magn: 0.0380 constr: 0.0000 atom: 2 charge: 14.0935 magn: 0.3842 constr: 0.0000 atom: 3 charge: 5.1747 magn: 0.3417 constr: 0.0000 atom: 4 charge: 5.1747 magn: 0.3417 constr: 0.0000 atom: 5 charge: 5.1747 magn: 0.3417 constr: 0.0000 total cpu time spent up to now is 226.0 secs total energy = -464.81102882 Ry Harris-Foulkes estimate = -465.58062858 Ry estimated scf accuracy < 2.51825199 Ry total magnetization = 1.75 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-03, avg # of iterations = 1.9 negative rho (up, down): 3.209E-02 3.210E-02 Magnetic moment per site: atom: 1 charge: 7.7364 magn: 0.0282 constr: 0.0000 atom: 2 charge: 14.0429 magn: 0.5136 constr: 0.0000 atom: 3 charge: 5.2451 magn: 0.3023 constr: 0.0000 atom: 4 charge: 5.2451 magn: 0.3023 constr: 0.0000 atom: 5 charge: 5.2451 magn: 0.3023 constr: 0.0000 total cpu time spent up to now is 233.2 secs total energy = -465.27320028 Ry Harris-Foulkes estimate = -465.48954272 Ry estimated scf accuracy < 1.94847457 Ry total magnetization = 1.27 Bohr mag/cell absolute magnetization = 1.37 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 1.0 negative rho (up, down): 3.306E-02 3.304E-02 Magnetic moment per site: atom: 1 charge: 7.6241 magn: 0.0119 constr: 0.0000 atom: 2 charge: 14.1048 magn: 0.9523 constr: 0.0000 atom: 3 charge: 5.2745 magn: 0.2329 constr: 0.0000 atom: 4 charge: 5.2745 magn: 0.2329 constr: 0.0000 atom: 5 charge: 5.2745 magn: 0.2329 constr: 0.0000 total cpu time spent up to now is 240.2 secs total energy = -465.32279687 Ry Harris-Foulkes estimate = -465.31278716 Ry estimated scf accuracy < 0.80937171 Ry total magnetization = 1.58 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.1 negative rho (up, down): 3.346E-02 3.341E-02 Magnetic moment per site: atom: 1 charge: 7.5639 magn: 0.0037 constr: 0.0000 atom: 2 charge: 14.0804 magn: 1.2704 constr: 0.0000 atom: 3 charge: 5.2802 magn: 0.1957 constr: 0.0000 atom: 4 charge: 5.2802 magn: 0.1957 constr: 0.0000 atom: 5 charge: 5.2802 magn: 0.1957 constr: 0.0000 total cpu time spent up to now is 247.3 secs total energy = -465.26085963 Ry Harris-Foulkes estimate = -465.33779699 Ry estimated scf accuracy < 1.00276281 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.0 negative rho (up, down): 3.346E-02 3.340E-02 Magnetic moment per site: atom: 1 charge: 7.5610 magn: 0.0032 constr: 0.0000 atom: 2 charge: 14.0534 magn: 1.4319 constr: 0.0000 atom: 3 charge: 5.2729 magn: 0.1862 constr: 0.0000 atom: 4 charge: 5.2729 magn: 0.1862 constr: 0.0000 atom: 5 charge: 5.2729 magn: 0.1862 constr: 0.0000 total cpu time spent up to now is 254.4 secs total energy = -465.22935953 Ry Harris-Foulkes estimate = -465.27360678 Ry estimated scf accuracy < 0.53602409 Ry total magnetization = 2.16 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.0 negative rho (up, down): 3.347E-02 3.341E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0030 constr: 0.0000 atom: 2 charge: 14.0542 magn: 1.4263 constr: 0.0000 atom: 3 charge: 5.2735 magn: 0.1863 constr: 0.0000 atom: 4 charge: 5.2735 magn: 0.1863 constr: 0.0000 atom: 5 charge: 5.2735 magn: 0.1863 constr: 0.0000 total cpu time spent up to now is 261.5 secs total energy = -465.23810566 Ry Harris-Foulkes estimate = -465.23650661 Ry estimated scf accuracy < 0.24817973 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.32 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.1 negative rho (up, down): 3.329E-02 3.319E-02 Magnetic moment per site: atom: 1 charge: 7.5673 magn: 0.0071 constr: 0.0000 atom: 2 charge: 14.0127 magn: 1.7847 constr: 0.0000 atom: 3 charge: 5.2486 magn: 0.1708 constr: 0.0000 atom: 4 charge: 5.2486 magn: 0.1708 constr: 0.0000 atom: 5 charge: 5.2486 magn: 0.1708 constr: 0.0000 total cpu time spent up to now is 268.6 secs total energy = -465.17362901 Ry Harris-Foulkes estimate = -465.23941276 Ry estimated scf accuracy < 0.26380844 Ry total magnetization = 2.28 Bohr mag/cell absolute magnetization = 2.33 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.9 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0068 constr: 0.0000 atom: 2 charge: 14.0273 magn: 1.8195 constr: 0.0000 atom: 3 charge: 5.2459 magn: 0.1777 constr: 0.0000 atom: 4 charge: 5.2459 magn: 0.1777 constr: 0.0000 atom: 5 charge: 5.2459 magn: 0.1777 constr: 0.0000 total cpu time spent up to now is 275.9 secs total energy = -465.21874847 Ry Harris-Foulkes estimate = -465.22302713 Ry estimated scf accuracy < 0.03023654 Ry total magnetization = 2.57 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 1.6 negative rho (up, down): 3.337E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.5572 magn: 0.0064 constr: 0.0000 atom: 2 charge: 14.0282 magn: 1.8286 constr: 0.0000 atom: 3 charge: 5.2466 magn: 0.1776 constr: 0.0000 atom: 4 charge: 5.2466 magn: 0.1776 constr: 0.0000 atom: 5 charge: 5.2466 magn: 0.1776 constr: 0.0000 total cpu time spent up to now is 283.1 secs total energy = -465.22048699 Ry Harris-Foulkes estimate = -465.22054833 Ry estimated scf accuracy < 0.00128849 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 3.1 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.5562 magn: 0.0063 constr: 0.0000 atom: 2 charge: 14.0284 magn: 1.8324 constr: 0.0000 atom: 3 charge: 5.2467 magn: 0.1821 constr: 0.0000 atom: 4 charge: 5.2467 magn: 0.1821 constr: 0.0000 atom: 5 charge: 5.2467 magn: 0.1821 constr: 0.0000 total cpu time spent up to now is 290.5 secs total energy = -465.22682368 Ry Harris-Foulkes estimate = -465.22684766 Ry estimated scf accuracy < 0.00132227 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 1.4 negative rho (up, down): 3.344E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.5575 magn: 0.0056 constr: 0.0000 atom: 2 charge: 14.0190 magn: 1.8497 constr: 0.0000 atom: 3 charge: 5.2476 magn: 0.1919 constr: 0.0000 atom: 4 charge: 5.2476 magn: 0.1919 constr: 0.0000 atom: 5 charge: 5.2476 magn: 0.1919 constr: 0.0000 total cpu time spent up to now is 297.8 secs total energy = -465.23114090 Ry Harris-Foulkes estimate = -465.23085747 Ry estimated scf accuracy < 0.00107892 Ry total magnetization = 2.69 Bohr mag/cell absolute magnetization = 2.72 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.8 negative rho (up, down): 3.344E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.5559 magn: 0.0055 constr: 0.0000 atom: 2 charge: 14.0207 magn: 1.8432 constr: 0.0000 atom: 3 charge: 5.2503 magn: 0.2040 constr: 0.0000 atom: 4 charge: 5.2503 magn: 0.2040 constr: 0.0000 atom: 5 charge: 5.2503 magn: 0.2040 constr: 0.0000 total cpu time spent up to now is 304.9 secs total energy = -465.23123427 Ry Harris-Foulkes estimate = -465.23146205 Ry estimated scf accuracy < 0.00639907 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.73 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.5567 magn: 0.0063 constr: 0.0000 atom: 2 charge: 14.0330 magn: 1.8028 constr: 0.0000 atom: 3 charge: 5.2514 magn: 0.2073 constr: 0.0000 atom: 4 charge: 5.2514 magn: 0.2073 constr: 0.0000 atom: 5 charge: 5.2514 magn: 0.2073 constr: 0.0000 total cpu time spent up to now is 312.0 secs total energy = -465.23057944 Ry Harris-Foulkes estimate = -465.23125094 Ry estimated scf accuracy < 0.00511600 Ry total magnetization = 2.71 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.4 negative rho (up, down): 3.328E-02 3.318E-02 Magnetic moment per site: atom: 1 charge: 7.5594 magn: 0.0063 constr: 0.0000 atom: 2 charge: 14.0354 magn: 1.7892 constr: 0.0000 atom: 3 charge: 5.2508 magn: 0.2057 constr: 0.0000 atom: 4 charge: 5.2508 magn: 0.2057 constr: 0.0000 atom: 5 charge: 5.2508 magn: 0.2057 constr: 0.0000 total cpu time spent up to now is 319.2 secs total energy = -465.23205054 Ry Harris-Foulkes estimate = -465.23210782 Ry estimated scf accuracy < 0.00174101 Ry total magnetization = 2.68 Bohr mag/cell absolute magnetization = 2.71 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.4 negative rho (up, down): 3.324E-02 3.314E-02 Magnetic moment per site: atom: 1 charge: 7.5615 magn: 0.0064 constr: 0.0000 atom: 2 charge: 14.0430 magn: 1.7753 constr: 0.0000 atom: 3 charge: 5.2514 magn: 0.2087 constr: 0.0000 atom: 4 charge: 5.2514 magn: 0.2087 constr: 0.0000 atom: 5 charge: 5.2514 magn: 0.2087 constr: 0.0000 total cpu time spent up to now is 326.6 secs total energy = -465.23332666 Ry Harris-Foulkes estimate = -465.23352839 Ry estimated scf accuracy < 0.00344865 Ry total magnetization = 2.65 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 negative rho (up, down): 3.322E-02 3.312E-02 Magnetic moment per site: atom: 1 charge: 7.5633 magn: 0.0066 constr: 0.0000 atom: 2 charge: 14.0405 magn: 1.7930 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2080 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2080 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2080 constr: 0.0000 total cpu time spent up to now is 333.7 secs total energy = -465.23351004 Ry Harris-Foulkes estimate = -465.23334819 Ry estimated scf accuracy < 0.00336714 Ry total magnetization = 2.64 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 negative rho (up, down): 3.323E-02 3.313E-02 Magnetic moment per site: atom: 1 charge: 7.5637 magn: 0.0066 constr: 0.0000 atom: 2 charge: 14.0393 magn: 1.8087 constr: 0.0000 atom: 3 charge: 5.2500 magn: 0.2062 constr: 0.0000 atom: 4 charge: 5.2500 magn: 0.2062 constr: 0.0000 atom: 5 charge: 5.2500 magn: 0.2062 constr: 0.0000 total cpu time spent up to now is 340.7 secs total energy = -465.23372172 Ry Harris-Foulkes estimate = -465.23353183 Ry estimated scf accuracy < 0.00448278 Ry total magnetization = 2.66 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.1 negative rho (up, down): 3.325E-02 3.315E-02 Magnetic moment per site: atom: 1 charge: 7.5615 magn: 0.0062 constr: 0.0000 atom: 2 charge: 14.0509 magn: 1.6119 constr: 0.0000 atom: 3 charge: 5.2421 magn: 0.1941 constr: 0.0000 atom: 4 charge: 5.2421 magn: 0.1941 constr: 0.0000 atom: 5 charge: 5.2421 magn: 0.1941 constr: 0.0000 total cpu time spent up to now is 347.9 secs total energy = -465.23190392 Ry Harris-Foulkes estimate = -465.23489604 Ry estimated scf accuracy < 0.00621046 Ry total magnetization = 2.67 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.2 negative rho (up, down): 3.325E-02 3.315E-02 Magnetic moment per site: atom: 1 charge: 7.5610 magn: 0.0078 constr: 0.0000 atom: 2 charge: 14.0392 magn: 1.8963 constr: 0.0000 atom: 3 charge: 5.2496 magn: 0.2000 constr: 0.0000 atom: 4 charge: 5.2496 magn: 0.2000 constr: 0.0000 atom: 5 charge: 5.2496 magn: 0.2000 constr: 0.0000 total cpu time spent up to now is 355.3 secs total energy = -465.23330081 Ry Harris-Foulkes estimate = -465.23322829 Ry estimated scf accuracy < 0.00242755 Ry total magnetization = 2.52 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.3 negative rho (up, down): 3.318E-02 3.309E-02 Magnetic moment per site: atom: 1 charge: 7.5596 magn: 0.0089 constr: 0.0000 atom: 2 charge: 14.0375 magn: 2.0489 constr: 0.0000 atom: 3 charge: 5.2504 magn: 0.2102 constr: 0.0000 atom: 4 charge: 5.2504 magn: 0.2102 constr: 0.0000 atom: 5 charge: 5.2504 magn: 0.2102 constr: 0.0000 total cpu time spent up to now is 362.8 secs total energy = -465.23442721 Ry Harris-Foulkes estimate = -465.23476989 Ry estimated scf accuracy < 0.00110168 Ry total magnetization = 2.75 Bohr mag/cell absolute magnetization = 2.78 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.4 negative rho (up, down): 3.318E-02 3.309E-02 Magnetic moment per site: atom: 1 charge: 7.5602 magn: 0.0083 constr: 0.0000 atom: 2 charge: 14.0392 magn: 2.0137 constr: 0.0000 atom: 3 charge: 5.2488 magn: 0.2080 constr: 0.0000 atom: 4 charge: 5.2488 magn: 0.2080 constr: 0.0000 atom: 5 charge: 5.2488 magn: 0.2080 constr: 0.0000 total cpu time spent up to now is 370.0 secs total energy = -465.23485266 Ry Harris-Foulkes estimate = -465.23487039 Ry estimated scf accuracy < 0.00001500 Ry total magnetization = 2.88 Bohr mag/cell absolute magnetization = 2.91 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.4 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0084 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0384 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2093 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2093 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2093 constr: 0.0000 total cpu time spent up to now is 377.5 secs total energy = -465.23486815 Ry Harris-Foulkes estimate = -465.23487290 Ry estimated scf accuracy < 0.00002067 Ry total magnetization = 2.85 Bohr mag/cell absolute magnetization = 2.89 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 1.8 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0387 magn: 2.0323 constr: 0.0000 atom: 3 charge: 5.2496 magn: 0.2091 constr: 0.0000 atom: 4 charge: 5.2496 magn: 0.2091 constr: 0.0000 atom: 5 charge: 5.2496 magn: 0.2091 constr: 0.0000 total cpu time spent up to now is 384.8 secs total energy = -465.23487585 Ry Harris-Foulkes estimate = -465.23487652 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 1.9 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0349 constr: 0.0000 atom: 3 charge: 5.2496 magn: 0.2093 constr: 0.0000 atom: 4 charge: 5.2496 magn: 0.2093 constr: 0.0000 atom: 5 charge: 5.2496 magn: 0.2093 constr: 0.0000 total cpu time spent up to now is 392.1 secs total energy = -465.23487654 Ry Harris-Foulkes estimate = -465.23487657 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 2.0 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0349 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2094 constr: 0.0000 total cpu time spent up to now is 399.3 secs total energy = -465.23487666 Ry Harris-Foulkes estimate = -465.23487666 Ry estimated scf accuracy < 2.8E-09 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-12, avg # of iterations = 2.8 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0352 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2094 constr: 0.0000 total cpu time spent up to now is 406.8 secs total energy = -465.23487666 Ry Harris-Foulkes estimate = -465.23487666 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-12, avg # of iterations = 2.1 negative rho (up, down): 3.319E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.5600 magn: 0.0082 constr: 0.0000 atom: 2 charge: 14.0386 magn: 2.0352 constr: 0.0000 atom: 3 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 4 charge: 5.2495 magn: 0.2094 constr: 0.0000 atom: 5 charge: 5.2495 magn: 0.2094 constr: 0.0000 total cpu time spent up to now is 414.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -87.6387 -50.9555 -50.9555 -50.9555 -22.6984 -8.4242 -6.8980 -6.8980 -4.7273 -4.7273 -4.7273 5.5258 5.5258 5.5258 6.4053 6.4053 6.4053 7.4162 7.4162 8.2206 8.2206 8.2206 8.9062 8.9062 8.9062 15.1924 15.1924 15.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1722 ( 3395 PWs) bands (ev): -87.6387 -50.9556 -50.9555 -50.9555 -22.6914 -8.4088 -7.0054 -6.8877 -4.7103 -4.7103 -4.5712 4.8653 5.5031 5.5031 6.2272 6.2272 6.4104 7.4166 7.4531 8.0029 8.3153 8.3153 8.9073 8.9073 9.1602 15.6439 15.6527 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3445 ( 3422 PWs) bands (ev): -87.6387 -50.9558 -50.9554 -50.9554 -22.6774 -8.4094 -7.1322 -6.8670 -4.6761 -4.6761 -4.3149 3.9730 5.4919 5.4919 5.8773 5.8773 6.4205 7.0902 7.4176 7.6181 8.4052 8.4052 8.9836 8.9836 9.7357 16.5793 16.6717 18.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8989 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5167 ( 3394 PWs) bands (ev): -87.6387 -50.9559 -50.9554 -50.9554 -22.6704 -8.4272 -7.1570 -6.8566 -4.6588 -4.6588 -4.2078 3.6200 5.5953 5.5953 5.6070 5.6070 6.4255 6.8741 7.4218 7.4414 8.4149 8.4149 9.0503 9.0503 9.9857 17.0599 17.2637 19.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4903 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.1722 ( 3389 PWs) bands (ev): -87.6387 -50.9556 -50.9555 -50.9554 -22.6847 -8.3675 -7.0684 -6.9225 -4.6935 -4.6311 -4.5272 4.8039 4.9073 5.4773 5.8894 6.0844 6.4085 7.4033 7.6964 8.1283 8.2904 8.4096 8.5798 8.8811 9.7620 15.9860 16.1024 16.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8725 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.3445 ( 3394 PWs) bands (ev): -87.6387 -50.9558 -50.9555 -50.9554 -22.6712 -8.3078 -7.2072 -6.9100 -4.6594 -4.6026 -4.3553 3.9575 4.8696 5.3707 5.4557 5.7843 6.4162 7.2841 7.6135 7.9226 8.4706 8.5033 8.8105 8.9121 10.3957 16.7875 17.1280 18.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0156 0.0000 0.0000 0.0000 k = 0.0000 0.1722-0.5167 ( 3386 PWs) bands (ev): -87.6387 -50.9559 -50.9555 -50.9554 -22.6644 -8.2946 -7.2447 -6.9012 -4.6421 -4.6001 -4.2755 3.6018 4.9424 5.0801 5.5374 5.5500 6.4213 7.2400 7.5002 7.7890 8.5067 8.5137 8.9682 9.0162 10.6354 17.2800 17.7145 18.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 k = 0.0000 0.3445 0.3445 ( 3387 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9554 -22.6587 -8.0740 -7.3599 -7.0057 -4.6256 -4.4894 -4.4146 3.8122 4.0990 4.7052 5.4007 5.5837 6.4179 7.4313 7.8078 8.2753 8.5264 8.6627 8.8077 8.8828 11.3328 17.2959 18.1568 18.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445-0.5167 ( 3394 PWs) bands (ev): -87.6388 -50.9558 -50.9557 -50.9553 -22.6524 -7.9376 -7.4100 -7.0930 -4.6085 -4.4891 -4.3908 3.5110 4.0300 4.4364 5.4261 5.4328 6.4216 7.6370 7.7028 8.2691 8.5448 8.6773 8.8222 9.1056 11.7080 17.7563 18.0774 18.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5167-0.5167 ( 3388 PWs) bands (ev): -87.6388 -50.9558 -50.9558 -50.9553 -22.6464 -7.4884 -7.4884 -7.4670 -4.5915 -4.4360 -4.4360 3.3376 3.7862 4.1878 5.3728 5.3728 6.4247 7.8151 7.8151 8.3421 8.5338 8.7572 8.7572 9.2731 12.1698 17.8171 18.0307 19.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.1722 ( 3410 PWs) bands (ev): -87.6387 -50.9555 -50.9555 -50.9555 -22.6782 -8.3114 -7.0342 -7.0342 -4.6591 -4.6591 -4.4555 4.7249 4.9123 4.9123 5.8342 5.8342 6.0838 7.8055 7.8055 8.1458 8.2406 8.2406 8.4818 9.7301 9.7301 16.3577 16.3577 17.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9039 0.9039 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.3445 ( 3406 PWs) bands (ev): -87.6387 -50.9557 -50.9555 -50.9555 -22.6651 -8.2085 -7.2154 -6.9625 -4.7190 -4.5655 -4.3702 3.9469 4.8077 4.9338 5.3714 5.4540 5.9742 7.7259 7.7696 8.1149 8.2438 8.6114 8.8163 9.6290 10.5646 17.0472 17.2603 17.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.0012 0.0000 0.0000 0.0000 k = 0.1722 0.1722-0.5167 ( 3378 PWs) bands (ev): -87.6387 -50.9558 -50.9555 -50.9555 -22.6586 -8.1664 -7.2825 -6.9247 -4.7511 -4.5025 -4.3580 3.5874 4.9595 4.9660 4.9775 5.2843 5.9788 7.6382 7.7609 7.9794 8.2444 8.8564 9.0727 9.5210 10.8626 17.5518 17.6944 18.5805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445 0.3445 ( 3375 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9555 -22.6530 -7.9750 -7.2924 -7.0330 -4.7374 -4.5912 -4.4055 3.8139 4.1033 4.7322 5.0205 5.3723 5.5809 7.8677 8.1547 8.3386 8.5423 8.6084 8.9465 9.9150 11.3201 17.4902 17.8796 17.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6342 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445-0.5167 ( 3382 PWs) bands (ev): -87.6388 -50.9558 -50.9557 -50.9554 -22.6469 -7.8246 -7.3647 -7.0636 -4.7652 -4.5066 -4.5041 3.5019 4.0397 4.5457 5.0557 5.2089 5.5321 8.0197 8.0731 8.3716 8.5630 8.8245 9.1429 9.8803 11.7104 17.8653 17.9511 18.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6997 0.0000 0.0000 0.0000 0.0000 k = 0.1722-0.5167-0.5167 ( 3392 PWs) bands (ev): -87.6388 -50.9558 -50.9558 -50.9554 -22.6410 -7.4086 -7.4086 -7.3840 -4.7043 -4.5699 -4.5699 3.3222 3.7887 4.3621 5.1986 5.1986 5.2690 8.1705 8.1705 8.4389 8.8140 8.8140 9.2929 9.8507 12.1720 17.5496 18.4578 18.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.7509 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445 0.3445 ( 3380 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9557 -22.6416 -7.7311 -7.1411 -7.1411 -4.8109 -4.8109 -4.5215 3.7088 4.1131 4.1131 4.8448 5.0637 5.0637 8.3937 8.5798 8.5798 8.6912 8.6912 9.0464 11.2810 11.2810 17.4608 17.6182 17.6182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445-0.5167 ( 3390 PWs) bands (ev): -87.6388 -50.9558 -50.9556 -50.9556 -22.6358 -7.5353 -7.2721 -7.0543 -4.9316 -4.7413 -4.6777 3.4022 4.0142 4.1187 4.7070 4.9411 5.0737 8.5000 8.6200 8.6243 8.7651 8.9671 9.2084 11.2510 11.8170 17.3928 17.4751 17.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445-0.5167-0.5167 ( 3376 PWs) bands (ev): -87.6388 -50.9557 -50.9557 -50.9556 -22.6303 -7.2251 -7.2251 -7.2089 -4.9181 -4.8591 -4.8591 3.1940 3.7939 4.0930 4.6856 4.9386 4.9386 8.6603 8.6805 8.6805 9.0759 9.0759 9.3332 11.4850 12.1766 17.0230 17.2501 17.2501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5167-0.5167-0.5167 ( 3448 PWs) bands (ev): -87.6388 -50.9558 -50.9558 -50.9558 -22.6249 -7.1161 -7.1161 -7.1161 -5.0198 -5.0198 -5.0198 2.9932 3.7964 3.7964 4.8347 4.8347 4.8347 8.7864 8.7864 8.7864 9.3537 9.3537 9.3537 12.1789 12.1789 16.7452 16.7452 16.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -84.7698 -48.2070 -48.2070 -48.2070 -22.6890 -8.0743 -6.4827 -6.4827 -4.7145 -4.7145 -4.7145 5.7958 5.7958 5.7958 8.6573 8.6573 8.6573 8.6702 8.6702 8.6702 9.2900 9.2900 9.2900 9.8148 9.8148 15.2685 15.2685 16.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.8061 0.8061 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1722 ( 3395 PWs) bands (ev): -84.7698 -48.2072 -48.2070 -48.2070 -22.6822 -8.0667 -6.6122 -6.4719 -4.6980 -4.6980 -4.5328 5.4261 5.8054 5.8054 7.8734 7.8734 8.4299 8.4309 8.6670 8.9720 8.9720 9.6754 9.6754 9.8174 10.6768 15.7226 15.7547 16.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.8024 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3445 ( 3422 PWs) bands (ev): -84.7698 -48.2075 -48.2070 -48.2070 -22.6684 -8.0864 -6.7551 -6.4502 -4.6646 -4.6646 -4.2514 4.8066 5.8357 5.8357 7.2297 7.2297 7.5862 8.0130 8.6866 8.8532 8.8532 9.8206 10.2499 10.2499 11.4666 16.7249 16.7728 18.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7978 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5167 ( 3394 PWs) bands (ev): -84.7698 -48.2077 -48.2069 -48.2069 -22.6615 -8.1146 -6.7813 -6.4392 -4.6476 -4.6476 -4.1382 4.5412 5.8604 5.8604 6.9754 6.9754 7.2528 7.8277 8.6964 8.7879 8.7879 9.8217 10.4732 10.4732 11.7492 17.2259 17.3890 19.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7961 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.1722 ( 3389 PWs) bands (ev): -84.7698 -48.2072 -48.2072 -48.2070 -22.6756 -8.0300 -6.6897 -6.5139 -4.6816 -4.5902 -4.4949 5.2350 5.6293 5.8292 7.1934 7.6407 8.1998 8.2927 8.5510 8.8278 9.5753 9.5969 9.6662 10.2370 11.1686 16.0933 16.1898 17.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9771 0.9491 0.0917 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722 0.3445 ( 3394 PWs) bands (ev): -84.7698 -48.2075 -48.2071 -48.2069 -22.6623 -7.9834 -6.8474 -6.5003 -4.6485 -4.5669 -4.2957 4.7052 5.5538 5.8941 6.4032 7.1191 7.8565 7.9909 8.4230 8.6787 9.5526 10.0913 10.2073 10.3363 11.9496 16.9220 17.2324 18.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.2832 0.1198 0.0324 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1722-0.5167 ( 3386 PWs) bands (ev): -84.7698 -48.2077 -48.2071 -48.2069 -22.6556 -7.9790 -6.8872 -6.4904 -4.6317 -4.5689 -4.2066 4.4545 5.5754 5.9435 6.0470 6.8726 7.7132 7.9281 8.3566 8.5480 9.5245 10.3119 10.3900 10.4294 12.2416 17.4376 17.8408 18.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.0427 0.0168 0.0099 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445 0.3445 ( 3387 PWs) bands (ev): -84.7698 -48.2075 -48.2075 -48.2069 -22.6499 -7.7468 -7.0264 -6.6081 -4.6159 -4.4203 -4.3598 4.3766 5.2055 5.5845 6.0545 6.8591 7.4141 7.9533 8.2798 9.3653 10.1029 10.1318 10.1410 10.5271 12.8536 17.4126 18.2711 18.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.2632 0.2166 0.2028 0.0023 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3445-0.5167 ( 3394 PWs) bands (ev): -84.7699 -48.2076 -48.2074 -48.2069 -22.6438 -7.6114 -7.0808 -6.7055 -4.5994 -4.4259 -4.3186 4.1580 5.1224 5.2637 6.1932 6.6703 7.2006 8.0644 8.2089 9.4647 10.1067 10.2730 10.3561 10.5649 13.2378 17.8960 18.1474 19.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.2568 0.0646 0.0256 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5167-0.5167 ( 3388 PWs) bands (ev): -84.7699 -48.2076 -48.2076 -48.2068 -22.6378 -7.1706 -7.1706 -7.0805 -4.5830 -4.3597 -4.3597 3.9363 4.9778 4.9883 6.5711 6.5711 6.6573 8.2309 8.2309 9.7586 10.2964 10.3252 10.3252 10.6118 13.6954 17.8774 18.1585 19.5127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8761 0.0506 0.0368 0.0368 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.1722 ( 3410 PWs) bands (ev): -84.7698 -48.2072 -48.2072 -48.2072 -22.6692 -7.9768 -6.6496 -6.6496 -4.6240 -4.6240 -4.4231 5.0602 5.6449 5.6449 7.1547 7.1547 7.3013 8.6825 8.6825 8.9406 9.5235 9.6728 9.6728 11.1550 11.1550 16.4568 16.4568 17.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722 0.3445 ( 3406 PWs) bands (ev): -84.7698 -48.2075 -48.2071 -48.2071 -22.6563 -7.8830 -6.8584 -6.5639 -4.6976 -4.5207 -4.3195 4.6067 5.5069 5.6872 6.3350 6.6034 7.2259 8.5189 8.5660 8.8504 9.6515 10.0766 10.1630 11.1077 12.1127 17.1711 17.3558 18.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.3096 0.1721 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.1722-0.5167 ( 3378 PWs) bands (ev): -84.7698 -48.2076 -48.2071 -48.2071 -22.6498 -7.8478 -6.9320 -6.5179 -4.7379 -4.4652 -4.2916 4.3706 5.5503 5.7193 5.9119 6.3893 7.2584 8.3981 8.5342 8.7054 9.6667 10.3238 10.4422 11.0579 12.4521 17.6981 17.7915 18.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9488 0.0374 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445 0.3445 ( 3375 PWs) bands (ev): -84.7699 -48.2074 -48.2074 -48.2070 -22.6443 -7.6467 -6.9498 -6.6426 -4.7174 -4.5306 -4.3550 4.2913 5.2141 5.6220 5.7902 6.5186 6.6397 8.5354 8.7295 9.3753 10.0628 10.1745 10.1797 11.5013 12.8434 17.5894 17.9815 18.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.3354 0.1573 0.1509 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722 0.3445-0.5167 ( 3382 PWs) bands (ev): -84.7699 -48.2076 -48.2074 -48.2070 -22.6383 -7.4949 -7.0296 -6.6746 -4.7481 -4.4516 -4.4412 4.0701 5.1305 5.4102 5.8059 6.3055 6.6196 8.6335 8.6416 9.4851 10.1347 10.2944 10.3998 11.5165 13.2415 17.9444 18.0680 18.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.2121 0.0517 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1722-0.5167-0.5167 ( 3392 PWs) bands (ev): -84.7699 -48.2076 -48.2076 -48.2070 -22.6325 -7.0814 -7.0814 -6.9993 -4.6928 -4.5020 -4.5020 3.8400 4.9918 5.1982 5.9716 6.3017 6.3017 8.7113 8.7113 9.7806 10.3556 10.3708 10.3708 11.5529 13.6969 17.6165 18.5773 18.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8512 0.0258 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445 0.3445 ( 3380 PWs) bands (ev): -84.7699 -48.2074 -48.2074 -48.2074 -22.6330 -7.3976 -6.7730 -6.7730 -4.7748 -4.7748 -4.4714 3.9829 5.2340 5.2340 5.7649 6.1072 6.1072 9.1690 9.1690 9.5272 10.2024 10.3095 10.3095 12.8121 12.8121 17.5471 17.7088 17.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.1250 0.0439 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445 0.3445-0.5167 ( 3390 PWs) bands (ev): -84.7699 -48.2076 -48.2074 -48.2074 -22.6274 -7.1924 -6.9238 -6.6669 -4.9142 -4.6915 -4.6324 3.7459 5.1108 5.2460 5.6387 5.9550 6.1223 9.2517 9.3754 9.6045 10.3339 10.3842 10.4667 12.7882 13.3473 17.4816 17.5697 17.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9748 0.0333 0.0181 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3445-0.5167-0.5167 ( 3376 PWs) bands (ev): -84.7699 -48.2075 -48.2075 -48.2073 -22.6219 -6.8699 -6.8699 -6.8282 -4.9012 -4.8174 -4.8174 3.5012 4.9986 5.2047 5.6275 5.9617 5.9617 9.4974 9.4974 9.8252 10.4839 10.4839 10.4915 13.0244 13.6998 17.0995 17.3422 17.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.7909 0.0045 0.0045 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5167-0.5167-0.5167 ( 3448 PWs) bands (ev): -84.7699 -48.2075 -48.2075 -48.2075 -22.6166 -6.7378 -6.7378 -6.7378 -5.0004 -5.0004 -5.0004 3.2544 5.0020 5.0020 5.8362 5.8362 5.8362 9.8479 9.8479 9.8479 10.5700 10.5700 10.5700 13.7013 13.7013 16.8161 16.8161 16.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7554 0.7554 0.7554 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9810 ev ! total energy = -465.23487666 Ry Harris-Foulkes estimate = -465.23487666 Ry estimated scf accuracy < 1.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -266.72880932 Ry hartree contribution = 157.38981503 Ry xc contribution = -71.91609216 Ry ewald contribution = -283.97049317 Ry smearing contrib. (-TS) = -0.00929704 Ry total magnetization = 2.87 Bohr mag/cell absolute magnetization = 2.90 Bohr mag/cell convergence has been achieved in 30 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.319E-02 3.310E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 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): 3.319E-02 3.310E-02 total stress (Ry/bohr**3) (kbar) P= -100.69 -0.00068451 0.00000000 0.00000000 -100.69 0.00 0.00 0.00000000 -0.00068451 0.00000000 0.00 -100.69 0.00 0.00000000 0.00000000 -0.00068451 0.00 0.00 -100.69 kinetic stress (kbar) 26656.60 0.00 0.00 0.00 26656.60 0.00 0.00 0.00 26656.60 local stress (kbar) -15029.06 -0.00 -0.00 -0.00 -15029.06 0.00 -0.00 0.00 -15029.06 nonloc. stress (kbar) 11958.61 0.00 0.00 0.00 11958.61 0.00 0.00 0.00 11958.61 hartree stress (kbar) 19722.83 0.00 -0.00 0.00 19722.83 -0.00 -0.00 -0.00 19722.83 exc-cor stress (kbar) -2921.72 0.00 0.00 0.00 -2921.72 -0.00 0.00 -0.00 -2921.72 corecor stress (kbar) -4903.06 -0.00 0.00 -0.00 -4903.06 0.00 0.00 0.00 -4903.06 ewald stress (kbar) -35584.91 0.00 0.00 0.00 -35584.91 0.00 0.00 0.00 -35584.91 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 = -465.1934829694 Ry enthalpy new = -465.2348766571 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1297508295 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 354.05254 a.u.^3 ( 52.46517 Ang^3 ) CELL_PARAMETERS (angstrom) 3.743608028 0.000000000 0.000000000 0.000000000 3.743608028 0.000000000 0.000000000 0.000000000 3.743608028 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.871804014 1.871804014 1.871804014 O 1.871804014 1.871804014 0.000000000 O 1.871804014 -0.000000000 1.871804014 O 0.000000000 1.871804014 1.871804014 Writing output data file aiida.save Check: negative starting charge=(component1): -0.063755 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000018 0.000000 Check: negative starting charge=(component1): -0.064033 negative rho (up, down): 2.997E-02 2.989E-02 extrapolated charge 40.37387, renormalised to 45.00000 total cpu time spent up to now is 478.2 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.1 negative rho (up, down): 3.483E-02 3.465E-02 Magnetic moment per site: atom: 1 charge: 7.3201 magn: 0.0203 constr: 0.0000 atom: 2 charge: 16.6260 magn: 0.6321 constr: 0.0000 atom: 3 charge: 4.8344 magn: 0.3555 constr: 0.0000 atom: 4 charge: 4.8344 magn: 0.3555 constr: 0.0000 atom: 5 charge: 4.8344 magn: 0.3555 constr: 0.0000 total cpu time spent up to now is 487.5 secs total energy = -447.70100625 Ry Harris-Foulkes estimate = -493.55620279 Ry estimated scf accuracy < 18.21612619 Ry total magnetization = 1.60 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 3.293E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.8644 magn: 0.0385 constr: 0.0000 atom: 2 charge: 14.6237 magn: 0.5034 constr: 0.0000 atom: 3 charge: 5.1040 magn: 0.2924 constr: 0.0000 atom: 4 charge: 5.1040 magn: 0.2924 constr: 0.0000 atom: 5 charge: 5.1040 magn: 0.2924 constr: 0.0000 total cpu time spent up to now is 495.5 secs total energy = -465.87393749 Ry Harris-Foulkes estimate = -501.51619886 Ry estimated scf accuracy < 100.08681352 Ry total magnetization = 0.29 Bohr mag/cell absolute magnetization = 0.39 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 3.202E-02 3.200E-02 Magnetic moment per site: atom: 1 charge: 7.7633 magn: 0.0323 constr: 0.0000 atom: 2 charge: 13.5460 magn: 0.4166 constr: 0.0000 atom: 3 charge: 5.1753 magn: 0.2354 constr: 0.0000 atom: 4 charge: 5.1753 magn: 0.2354 constr: 0.0000 atom: 5 charge: 5.1753 magn: 0.2354 constr: 0.0000 total cpu time spent up to now is 503.2 secs total energy = -459.97905319 Ry Harris-Foulkes estimate = -469.45140419 Ry estimated scf accuracy < 35.67870656 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 0.41 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 3.183E-02 3.182E-02 Magnetic moment per site: atom: 1 charge: 7.7199 magn: 0.0306 constr: 0.0000 atom: 2 charge: 13.9452 magn: 0.3470 constr: 0.0000 atom: 3 charge: 5.0817 magn: 0.2544 constr: 0.0000 atom: 4 charge: 5.0817 magn: 0.2544 constr: 0.0000 atom: 5 charge: 5.0817 magn: 0.2544 constr: 0.0000 total cpu time spent up to now is 510.9 secs total energy = -464.79168389 Ry Harris-Foulkes estimate = -465.59117192 Ry estimated scf accuracy < 2.67003071 Ry total magnetization = 1.29 Bohr mag/cell absolute magnetization = 1.30 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 2.0 negative rho (up, down): 3.210E-02 3.209E-02 Magnetic moment per site: atom: 1 charge: 7.6257 magn: 0.0237 constr: 0.0000 atom: 2 charge: 13.9295 magn: 0.4491 constr: 0.0000 atom: 3 charge: 5.1427 magn: 0.2292 constr: 0.0000 atom: 4 charge: 5.1427 magn: 0.2292 constr: 0.0000 atom: 5 charge: 5.1427 magn: 0.2292 constr: 0.0000 total cpu time spent up to now is 518.1 secs total energy = -465.33667370 Ry Harris-Foulkes estimate = -465.47263055 Ry estimated scf accuracy < 1.61058234 Ry total magnetization = 1.06 Bohr mag/cell absolute magnetization = 1.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 1.0 negative rho (up, down): 3.327E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4934 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9792 magn: 0.8550 constr: 0.0000 atom: 3 charge: 5.1829 magn: 0.1765 constr: 0.0000 atom: 4 charge: 5.1829 magn: 0.1765 constr: 0.0000 atom: 5 charge: 5.1829 magn: 0.1765 constr: 0.0000 total cpu time spent up to now is 525.1 secs total energy = -465.34555945 Ry Harris-Foulkes estimate = -465.35673896 Ry estimated scf accuracy < 0.96104517 Ry total magnetization = 1.28 Bohr mag/cell absolute magnetization = 1.33 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 1.1 negative rho (up, down): 3.365E-02 3.358E-02 Magnetic moment per site: atom: 1 charge: 7.4373 magn: 0.0042 constr: 0.0000 atom: 2 charge: 13.9405 magn: 1.1564 constr: 0.0000 atom: 3 charge: 5.1813 magn: 0.1462 constr: 0.0000 atom: 4 charge: 5.1813 magn: 0.1462 constr: 0.0000 atom: 5 charge: 5.1813 magn: 0.1462 constr: 0.0000 total cpu time spent up to now is 532.2 secs total energy = -465.26319672 Ry Harris-Foulkes estimate = -465.36184792 Ry estimated scf accuracy < 0.98524304 Ry total magnetization = 1.65 Bohr mag/cell absolute magnetization = 1.70 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 1.0 negative rho (up, down): 3.363E-02 3.355E-02 Magnetic moment per site: atom: 1 charge: 7.4423 magn: 0.0046 constr: 0.0000 atom: 2 charge: 13.9132 magn: 1.2311 constr: 0.0000 atom: 3 charge: 5.1757 magn: 0.1400 constr: 0.0000 atom: 4 charge: 5.1757 magn: 0.1400 constr: 0.0000 atom: 5 charge: 5.1757 magn: 0.1400 constr: 0.0000 total cpu time spent up to now is 539.3 secs total energy = -465.24175126 Ry Harris-Foulkes estimate = -465.28012059 Ry estimated scf accuracy < 0.43802456 Ry total magnetization = 1.86 Bohr mag/cell absolute magnetization = 1.91 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 1.0 negative rho (up, down): 3.362E-02 3.355E-02 Magnetic moment per site: atom: 1 charge: 7.4427 magn: 0.0047 constr: 0.0000 atom: 2 charge: 13.9131 magn: 1.2324 constr: 0.0000 atom: 3 charge: 5.1754 magn: 0.1399 constr: 0.0000 atom: 4 charge: 5.1754 magn: 0.1399 constr: 0.0000 atom: 5 charge: 5.1754 magn: 0.1399 constr: 0.0000 total cpu time spent up to now is 546.3 secs total energy = -465.24733037 Ry Harris-Foulkes estimate = -465.24786014 Ry estimated scf accuracy < 0.19823235 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 1.95 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.1 negative rho (up, down): 3.342E-02 3.330E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0085 constr: 0.0000 atom: 2 charge: 13.8842 magn: 1.4444 constr: 0.0000 atom: 3 charge: 5.1528 magn: 0.1105 constr: 0.0000 atom: 4 charge: 5.1528 magn: 0.1105 constr: 0.0000 atom: 5 charge: 5.1528 magn: 0.1105 constr: 0.0000 total cpu time spent up to now is 553.4 secs total energy = -465.19218086 Ry Harris-Foulkes estimate = -465.25354422 Ry estimated scf accuracy < 0.19698954 Ry total magnetization = 1.94 Bohr mag/cell absolute magnetization = 1.99 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 2.0 negative rho (up, down): 3.352E-02 3.340E-02 Magnetic moment per site: atom: 1 charge: 7.4418 magn: 0.0079 constr: 0.0000 atom: 2 charge: 13.9034 magn: 1.4242 constr: 0.0000 atom: 3 charge: 5.1526 magn: 0.1176 constr: 0.0000 atom: 4 charge: 5.1526 magn: 0.1176 constr: 0.0000 atom: 5 charge: 5.1526 magn: 0.1176 constr: 0.0000 total cpu time spent up to now is 560.7 secs total energy = -465.22261950 Ry Harris-Foulkes estimate = -465.22905404 Ry estimated scf accuracy < 0.04676350 Ry total magnetization = 1.98 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.6 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4532 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.3826 constr: 0.0000 atom: 3 charge: 5.1487 magn: 0.1261 constr: 0.0000 atom: 4 charge: 5.1487 magn: 0.1261 constr: 0.0000 atom: 5 charge: 5.1487 magn: 0.1261 constr: 0.0000 total cpu time spent up to now is 567.8 secs total energy = -465.22858881 Ry Harris-Foulkes estimate = -465.22903275 Ry estimated scf accuracy < 0.00206375 Ry total magnetization = 2.01 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 2.7 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4532 magn: 0.0101 constr: 0.0000 atom: 2 charge: 13.9054 magn: 1.3707 constr: 0.0000 atom: 3 charge: 5.1490 magn: 0.1296 constr: 0.0000 atom: 4 charge: 5.1490 magn: 0.1296 constr: 0.0000 atom: 5 charge: 5.1490 magn: 0.1296 constr: 0.0000 total cpu time spent up to now is 575.1 secs total energy = -465.22869257 Ry Harris-Foulkes estimate = -465.22875293 Ry estimated scf accuracy < 0.00047918 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.3 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0101 constr: 0.0000 atom: 2 charge: 13.9051 magn: 1.3649 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1316 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1316 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1316 constr: 0.0000 total cpu time spent up to now is 582.2 secs total energy = -465.22870168 Ry Harris-Foulkes estimate = -465.22871772 Ry estimated scf accuracy < 0.00031455 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9051 magn: 1.3633 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1321 constr: 0.0000 total cpu time spent up to now is 589.3 secs total energy = -465.22869925 Ry Harris-Foulkes estimate = -465.22870377 Ry estimated scf accuracy < 0.00034451 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.2 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9050 magn: 1.3637 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1321 constr: 0.0000 total cpu time spent up to now is 596.4 secs total energy = -465.23534418 Ry Harris-Foulkes estimate = -465.23534423 Ry estimated scf accuracy < 0.00074875 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4531 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.3633 constr: 0.0000 atom: 3 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 4 charge: 5.1489 magn: 0.1321 constr: 0.0000 atom: 5 charge: 5.1489 magn: 0.1321 constr: 0.0000 total cpu time spent up to now is 603.5 secs total energy = -465.23534565 Ry Harris-Foulkes estimate = -465.23534437 Ry estimated scf accuracy < 0.00074858 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4552 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9074 magn: 1.3777 constr: 0.0000 atom: 3 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1478 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 610.5 secs total energy = -465.23535231 Ry Harris-Foulkes estimate = -465.23534569 Ry estimated scf accuracy < 0.00075807 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 2.2 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4552 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9074 magn: 1.3777 constr: 0.0000 atom: 3 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1478 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1478 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 617.9 secs total energy = -465.23890783 Ry Harris-Foulkes estimate = -465.23890812 Ry estimated scf accuracy < 0.00091677 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9075 magn: 1.3773 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 625.0 secs total energy = -465.23890587 Ry Harris-Foulkes estimate = -465.23890823 Ry estimated scf accuracy < 0.00091444 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4554 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9067 magn: 1.3773 constr: 0.0000 atom: 3 charge: 5.1474 magn: 0.1315 constr: 0.0000 atom: 4 charge: 5.1474 magn: 0.1315 constr: 0.0000 atom: 5 charge: 5.1474 magn: 0.1315 constr: 0.0000 total cpu time spent up to now is 632.0 secs total energy = -465.23891963 Ry Harris-Foulkes estimate = -465.23890600 Ry estimated scf accuracy < 0.00092535 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9078 magn: 1.3780 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1317 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1317 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1317 constr: 0.0000 total cpu time spent up to now is 639.1 secs total energy = -465.23889886 Ry Harris-Foulkes estimate = -465.23892048 Ry estimated scf accuracy < 0.00103567 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4547 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9075 magn: 1.3795 constr: 0.0000 atom: 3 charge: 5.1478 magn: 0.1317 constr: 0.0000 atom: 4 charge: 5.1478 magn: 0.1317 constr: 0.0000 atom: 5 charge: 5.1478 magn: 0.1317 constr: 0.0000 total cpu time spent up to now is 646.1 secs total energy = -465.23890846 Ry Harris-Foulkes estimate = -465.23890068 Ry estimated scf accuracy < 0.00085712 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.10 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 negative rho (up, down): 3.348E-02 3.335E-02 Magnetic moment per site: atom: 1 charge: 7.4554 magn: 0.0119 constr: 0.0000 atom: 2 charge: 13.9123 magn: 1.4891 constr: 0.0000 atom: 3 charge: 5.1418 magn: 0.1382 constr: 0.0000 atom: 4 charge: 5.1418 magn: 0.1382 constr: 0.0000 atom: 5 charge: 5.1418 magn: 0.1382 constr: 0.0000 total cpu time spent up to now is 653.2 secs total energy = -465.23889567 Ry Harris-Foulkes estimate = -465.23890856 Ry estimated scf accuracy < 0.00085555 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.11 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 2.1 negative rho (up, down): 3.354E-02 3.342E-02 Magnetic moment per site: atom: 1 charge: 7.4585 magn: 0.0118 constr: 0.0000 atom: 2 charge: 13.9055 magn: 1.5447 constr: 0.0000 atom: 3 charge: 5.1393 magn: 0.1422 constr: 0.0000 atom: 4 charge: 5.1393 magn: 0.1422 constr: 0.0000 atom: 5 charge: 5.1393 magn: 0.1422 constr: 0.0000 total cpu time spent up to now is 660.5 secs total energy = -465.23938164 Ry Harris-Foulkes estimate = -465.23941319 Ry estimated scf accuracy < 0.00187565 Ry total magnetization = 2.14 Bohr mag/cell absolute magnetization = 2.20 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.6 negative rho (up, down): 3.341E-02 3.330E-02 Magnetic moment per site: atom: 1 charge: 7.4570 magn: 0.0111 constr: 0.0000 atom: 2 charge: 13.9030 magn: 1.5840 constr: 0.0000 atom: 3 charge: 5.1438 magn: 0.1441 constr: 0.0000 atom: 4 charge: 5.1438 magn: 0.1441 constr: 0.0000 atom: 5 charge: 5.1438 magn: 0.1441 constr: 0.0000 total cpu time spent up to now is 667.7 secs total energy = -465.23930919 Ry Harris-Foulkes estimate = -465.23945441 Ry estimated scf accuracy < 0.00092026 Ry total magnetization = 2.17 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.5 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4559 magn: 0.0110 constr: 0.0000 atom: 2 charge: 13.9033 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1460 magn: 0.1435 constr: 0.0000 atom: 4 charge: 5.1460 magn: 0.1435 constr: 0.0000 atom: 5 charge: 5.1460 magn: 0.1435 constr: 0.0000 total cpu time spent up to now is 674.9 secs total energy = -465.23934848 Ry Harris-Foulkes estimate = -465.23936788 Ry estimated scf accuracy < 0.00011219 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5893 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1430 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1430 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1430 constr: 0.0000 total cpu time spent up to now is 681.9 secs total energy = -465.23934167 Ry Harris-Foulkes estimate = -465.23935153 Ry estimated scf accuracy < 0.00002904 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5890 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1430 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1430 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1430 constr: 0.0000 total cpu time spent up to now is 689.1 secs total energy = -465.23934448 Ry Harris-Foulkes estimate = -465.23934449 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 4.2 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 697.1 secs total energy = -465.23934461 Ry Harris-Foulkes estimate = -465.23934461 Ry estimated scf accuracy < 6.5E-09 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 31 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.1 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 704.4 secs total energy = -465.23934461 Ry Harris-Foulkes estimate = -465.23934461 Ry estimated scf accuracy < 1.2E-09 Ry total magnetization = 2.20 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 32 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.2 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5888 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 711.6 secs total energy = -465.24101514 Ry Harris-Foulkes estimate = -465.24101515 Ry estimated scf accuracy < 0.00001257 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 33 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5889 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 718.7 secs total energy = -465.24101515 Ry Harris-Foulkes estimate = -465.24101514 Ry estimated scf accuracy < 0.00001250 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 34 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.1 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5889 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 725.7 secs total energy = -465.24101516 Ry Harris-Foulkes estimate = -465.24101515 Ry estimated scf accuracy < 0.00001272 Ry total magnetization = 2.19 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 35 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.3 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5887 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 732.9 secs total energy = -465.24451400 Ry Harris-Foulkes estimate = -465.24451427 Ry estimated scf accuracy < 0.00005734 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 36 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9043 magn: 1.5890 constr: 0.0000 atom: 3 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1484 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1484 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 740.3 secs total energy = -465.24451438 Ry Harris-Foulkes estimate = -465.24451400 Ry estimated scf accuracy < 0.00005688 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 37 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.5 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9044 magn: 1.5876 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 747.8 secs total energy = -465.24451234 Ry Harris-Foulkes estimate = -465.24451438 Ry estimated scf accuracy < 0.00005802 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 38 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.7 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4543 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9045 magn: 1.5866 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1429 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1429 constr: 0.0000 total cpu time spent up to now is 755.8 secs total energy = -465.24451089 Ry Harris-Foulkes estimate = -465.24451239 Ry estimated scf accuracy < 0.00005172 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 39 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.6 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9047 magn: 1.5835 constr: 0.0000 atom: 3 charge: 5.1482 magn: 0.1430 constr: 0.0000 atom: 4 charge: 5.1482 magn: 0.1430 constr: 0.0000 atom: 5 charge: 5.1482 magn: 0.1430 constr: 0.0000 total cpu time spent up to now is 763.8 secs total energy = -465.24450610 Ry Harris-Foulkes estimate = -465.24451091 Ry estimated scf accuracy < 0.00004755 Ry total magnetization = 2.22 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 40 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 4.5 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.5810 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1431 constr: 0.0000 total cpu time spent up to now is 772.2 secs total energy = -465.24450255 Ry Harris-Foulkes estimate = -465.24450635 Ry estimated scf accuracy < 0.00003683 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 41 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 4.3 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.5811 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1431 constr: 0.0000 total cpu time spent up to now is 780.4 secs total energy = -465.24450284 Ry Harris-Foulkes estimate = -465.24450272 Ry estimated scf accuracy < 0.00003084 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 42 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.1 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9049 magn: 1.5813 constr: 0.0000 atom: 3 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 4 charge: 5.1481 magn: 0.1431 constr: 0.0000 atom: 5 charge: 5.1481 magn: 0.1431 constr: 0.0000 total cpu time spent up to now is 787.5 secs total energy = -465.24450299 Ry Harris-Foulkes estimate = -465.24450284 Ry estimated scf accuracy < 0.00003069 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 43 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 1.6 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6286 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1457 constr: 0.0000 total cpu time spent up to now is 794.7 secs total energy = -465.24449074 Ry Harris-Foulkes estimate = -465.24450299 Ry estimated scf accuracy < 0.00003049 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 44 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 6.5 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6288 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1457 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1457 constr: 0.0000 total cpu time spent up to now is 803.5 secs total energy = -465.24452615 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 45 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6290 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 811.2 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 3.1E-09 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 46 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 2.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 818.6 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 8.7E-11 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 47 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 2.3 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 826.0 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 1.1E-11 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 48 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 833.0 secs total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 1.4E-12 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 49 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4542 magn: 0.0109 constr: 0.0000 atom: 2 charge: 13.9039 magn: 1.6289 constr: 0.0000 atom: 3 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 4 charge: 5.1483 magn: 0.1456 constr: 0.0000 atom: 5 charge: 5.1483 magn: 0.1456 constr: 0.0000 total cpu time spent up to now is 840.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -85.7754 -49.1188 -49.1188 -49.1188 -20.8718 -7.4049 -5.6586 -5.6586 -2.9516 -2.9516 -2.9516 6.7624 6.7624 6.7624 8.1189 8.1189 8.1189 9.4397 9.4397 9.5959 9.5959 9.5959 10.4622 10.4622 10.4622 16.8121 16.8121 18.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1781 ( 3395 PWs) bands (ev): -85.7754 -49.1190 -49.1187 -49.1187 -20.8599 -7.3978 -5.7804 -5.6447 -2.9254 -2.9254 -2.7478 6.1111 6.7371 6.7371 7.8072 7.8072 8.1262 9.1119 9.3161 9.4578 9.7720 9.7720 10.4939 10.4939 11.0455 17.3280 17.3470 19.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3562 ( 3422 PWs) bands (ev): -85.7754 -49.1194 -49.1187 -49.1187 -20.8360 -7.4297 -5.9052 -5.6167 -2.8720 -2.8720 -2.4111 5.1559 6.7109 6.7109 7.3037 7.3037 8.1408 8.5064 8.8664 9.4515 9.8632 9.8632 10.6953 10.6953 11.8673 18.4178 18.5628 19.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0895 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5342 ( 3394 PWs) bands (ev): -85.7755 -49.1195 -49.1186 -49.1186 -20.8239 -7.4691 -5.9168 -5.6025 -2.8448 -2.8448 -2.2700 4.7691 6.7356 6.7356 7.0492 7.0492 8.1481 8.2233 8.6634 9.4515 9.8519 9.8519 10.8270 10.8270 12.1869 18.9733 19.3311 21.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.1781 ( 3389 PWs) bands (ev): -85.7754 -49.1189 -49.1189 -49.1187 -20.8486 -7.3562 -5.8553 -5.6817 -2.8992 -2.8285 -2.6829 5.9902 6.1938 6.7147 7.3612 7.6201 8.0457 9.0269 9.3213 9.6946 9.7444 9.9565 10.4036 10.4729 11.6824 17.7191 17.8452 19.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3509 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.3562 ( 3394 PWs) bands (ev): -85.7755 -49.1193 -49.1188 -49.1186 -20.8257 -7.3100 -6.0012 -5.6629 -2.8459 -2.7834 -2.4639 5.1251 6.0991 6.6935 6.7031 7.1982 8.0101 8.7231 9.1949 9.3842 10.0662 10.2742 10.5657 10.6107 12.4978 18.6375 19.0556 20.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.5342 ( 3386 PWs) bands (ev): -85.7755 -49.1195 -49.1188 -49.1186 -20.8141 -7.3117 -6.0273 -5.6521 -2.8187 -2.7755 -2.3637 4.7416 6.1631 6.3530 6.7258 6.9590 8.0052 8.6330 9.0821 9.2223 10.0468 10.4004 10.7355 10.7430 12.8112 19.2104 19.8204 20.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562 0.3562 ( 3387 PWs) bands (ev): -85.7755 -49.1192 -49.1192 -49.1185 -20.8048 -7.0378 -6.1895 -5.7686 -2.7927 -2.6455 -2.5426 4.9295 5.3269 5.9003 6.6702 6.9485 7.8465 8.8484 9.2730 10.0717 10.3673 10.3762 10.4983 10.5814 13.5259 19.1973 20.3248 20.3758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.5342 ( 3394 PWs) bands (ev): -85.7755 -49.1194 -49.1192 -49.1185 -20.7943 -6.8866 -6.2364 -5.8762 -2.7655 -2.6416 -2.5185 4.6209 5.2359 5.5693 6.6989 6.7750 7.7938 9.0698 9.1672 10.0397 10.3699 10.5787 10.6168 10.6738 13.9533 19.7295 20.1952 21.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5342-0.5342 ( 3388 PWs) bands (ev): -85.7755 -49.1194 -49.1194 -49.1185 -20.7844 -6.3364 -6.3359 -6.3359 -2.7384 -2.5760 -2.5760 4.4219 4.9729 5.2705 6.6814 6.6814 7.7125 9.2759 9.2759 10.2045 10.5112 10.5112 10.6510 10.8142 14.4635 19.8942 20.0306 21.5912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.1781 ( 3410 PWs) bands (ev): -85.7754 -49.1189 -49.1189 -49.1189 -20.8376 -7.2948 -5.8128 -5.8128 -2.8641 -2.8641 -2.5790 5.8561 6.1943 6.1943 7.2879 7.2879 7.6061 9.3940 9.3940 9.7996 9.8766 9.8766 9.8964 11.6525 11.6525 18.1287 18.1287 19.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4099 0.4099 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.3562 ( 3406 PWs) bands (ev): -85.7755 -49.1193 -49.1188 -49.1188 -20.8157 -7.1923 -6.0122 -5.7231 -2.9410 -2.7363 -2.4738 5.1007 6.0029 6.2030 6.6909 6.8298 7.4604 9.2642 9.2815 9.6264 9.9163 10.2966 10.4936 11.5574 12.6844 18.9143 19.1845 20.1452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6051 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781-0.5342 ( 3378 PWs) bands (ev): -85.7755 -49.1194 -49.1188 -49.1188 -20.8046 -7.1589 -6.0755 -5.6757 -2.9828 -2.6356 -2.4781 4.7199 6.1823 6.1976 6.2163 6.6435 7.4711 9.1879 9.2592 9.4234 9.9084 10.5736 10.8136 11.4600 13.0554 19.4937 19.7366 20.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7802 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562 0.3562 ( 3375 PWs) bands (ev): -85.7755 -49.1192 -49.1192 -49.1187 -20.7955 -6.9188 -6.1072 -5.7983 -2.9686 -2.7853 -2.5193 4.9254 5.3306 5.9357 6.2997 6.7235 6.9716 9.3450 9.6816 10.1261 10.2410 10.3249 10.5128 11.9566 13.5142 19.4151 19.9679 20.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0353 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562-0.5342 ( 3382 PWs) bands (ev): -85.7755 -49.1194 -49.1191 -49.1187 -20.7854 -6.7497 -6.1818 -5.8355 -3.0067 -2.6795 -2.6503 4.6070 5.2469 5.7217 6.3172 6.5450 6.9145 9.5493 9.5508 10.1435 10.3182 10.5172 10.7646 11.9491 13.9580 19.9635 19.9707 20.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0384 0.0000 0.0000 0.0000 0.0000 k = 0.1781-0.5342-0.5342 ( 3392 PWs) bands (ev): -85.7756 -49.1193 -49.1193 -49.1187 -20.7758 -6.2390 -6.2390 -6.2295 -2.9108 -2.7618 -2.7618 4.4000 4.9761 5.5225 6.5228 6.5228 6.5688 9.6889 9.6889 10.3112 10.5681 10.5681 10.8379 11.9626 14.4660 19.5955 20.3460 20.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0329 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562 0.3562 ( 3380 PWs) bands (ev): -85.7756 -49.1191 -49.1191 -49.1191 -20.7769 -6.6267 -5.9212 -5.9212 -3.0847 -3.0847 -2.6856 4.7963 5.3387 5.3387 6.0981 6.4091 6.4091 10.1437 10.1437 10.2430 10.4509 10.4509 10.5510 13.4771 13.4771 19.5725 19.6273 19.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562-0.5342 ( 3390 PWs) bands (ev): -85.7756 -49.1193 -49.1191 -49.1191 -20.7675 -6.3972 -6.0700 -5.8133 -3.2483 -3.0003 -2.8987 4.4773 5.2161 5.3433 5.9608 6.2884 6.4247 10.2454 10.3041 10.4056 10.4776 10.5448 10.8205 13.4484 14.0782 19.4613 19.5214 19.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562-0.5342-0.5342 ( 3376 PWs) bands (ev): -85.7756 -49.1193 -49.1193 -49.1190 -20.7585 -6.0138 -6.0138 -6.0009 -3.2285 -3.1580 -3.1580 4.2376 4.9826 5.3103 5.9832 6.2871 6.2871 10.4604 10.4604 10.5596 10.6976 10.6976 10.8862 13.7153 14.4713 19.0190 19.2837 19.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5342-0.5342-0.5342 ( 3448 PWs) bands (ev): -85.7756 -49.1192 -49.1192 -49.1192 -20.7498 -5.8781 -5.8781 -5.8781 -3.3761 -3.3761 -3.3761 4.0045 4.9859 4.9859 6.1930 6.1930 6.1930 10.7037 10.7037 10.7037 10.9108 10.9108 10.9108 14.4738 14.4738 18.7163 18.7163 18.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -83.4548 -46.8987 -46.8987 -46.8987 -20.8586 -7.1570 -5.3554 -5.3554 -2.9340 -2.9340 -2.9340 6.9409 6.9409 6.9409 9.9402 9.9402 9.9402 9.9437 9.9437 9.9437 10.7332 10.7332 10.7332 11.3399 11.3399 16.8913 16.8913 18.6095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1781 ( 3395 PWs) bands (ev): -83.4549 -46.8990 -46.8986 -46.8986 -20.8469 -7.1548 -5.4935 -5.3411 -2.9082 -2.9082 -2.7129 6.4972 6.9339 6.9339 9.0558 9.0558 9.6606 9.8047 9.9522 10.3294 10.3294 11.1296 11.1296 11.3456 12.3233 17.4072 17.4463 19.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.9142 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3562 ( 3422 PWs) bands (ev): -83.4549 -46.8995 -46.8986 -46.8986 -20.8233 -7.1982 -5.6335 -5.3121 -2.8558 -2.8558 -2.3596 5.7587 6.9202 6.9202 8.3584 8.3584 8.8882 9.1757 9.9765 10.1914 10.1914 11.3521 11.7820 11.7820 13.2544 18.5507 18.6489 19.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9088 0.1839 0.1839 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5342 ( 3394 PWs) bands (ev): -83.4549 -46.8998 -46.8985 -46.8985 -20.8115 -7.2435 -5.6488 -5.2975 -2.8291 -2.8291 -2.2151 5.4448 6.9141 6.9141 8.0960 8.0960 8.5214 8.9619 9.9887 10.1126 10.1126 11.3544 12.0407 12.0407 13.5929 19.1222 19.4318 21.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9069 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.1781 ( 3389 PWs) bands (ev): -83.4549 -46.8989 -46.8989 -46.8986 -20.8357 -7.1160 -5.5787 -5.3837 -2.8826 -2.7914 -2.6529 6.2839 6.6982 6.9456 8.3271 8.7776 9.4617 9.5836 9.8784 10.1708 10.9912 11.0340 11.1204 11.8308 12.8573 17.8233 17.9317 19.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9986 0.9944 0.1241 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.3562 ( 3394 PWs) bands (ev): -83.4549 -46.8995 -46.8988 -46.8985 -20.8131 -7.0774 -5.7409 -5.3645 -2.8305 -2.7502 -2.4157 5.6612 6.5821 6.9762 7.4756 8.2141 9.1147 9.2200 9.7335 9.9814 10.9721 11.6068 11.7287 11.9431 13.7578 18.7621 19.1463 20.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.5040 0.2664 0.0411 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.5342 ( 3386 PWs) bands (ev): -83.4549 -46.8997 -46.8988 -46.8985 -20.8018 -7.0840 -5.7711 -5.3529 -2.8039 -2.7462 -2.3090 5.3672 6.5975 6.9983 7.0829 7.9633 8.9710 9.1427 9.6496 9.8252 10.9384 11.9229 11.9424 11.9858 14.1037 19.3528 19.9223 20.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0512 0.0414 0.0250 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562 0.3562 ( 3387 PWs) bands (ev): -83.4550 -46.8994 -46.8994 -46.8984 -20.7926 -6.8026 -5.9472 -5.4812 -2.7789 -2.5894 -2.4978 5.3309 6.1373 6.5651 7.1266 7.8976 8.5936 9.2243 9.6340 10.7506 11.6127 11.6383 11.6461 12.1909 14.7418 19.3063 20.4095 20.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4916 0.4388 0.4229 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.5342 ( 3394 PWs) bands (ev): -83.4550 -46.8996 -46.8993 -46.8984 -20.7822 -6.6510 -5.9989 -5.5963 -2.7526 -2.5904 -2.4612 5.0901 6.0344 6.1983 7.2506 7.7028 8.3523 9.3940 9.5408 10.8615 11.6068 11.8071 11.8964 12.2390 15.1719 19.8554 20.2445 21.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.5039 0.1512 0.0674 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5342-0.5342 ( 3388 PWs) bands (ev): -83.4550 -46.8996 -46.8996 -46.8983 -20.7724 -6.1059 -6.1059 -6.0591 -2.7265 -2.5158 -2.5158 4.8540 5.8617 5.8725 7.5751 7.5751 7.8414 9.5989 9.5989 11.1905 11.8363 11.8595 11.8595 12.2998 15.6737 19.9355 20.1450 21.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.1184 0.0962 0.0962 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.1781 ( 3410 PWs) bands (ev): -83.4549 -46.8989 -46.8989 -46.8989 -20.8249 -7.0564 -5.5321 -5.5321 -2.8309 -2.8309 -2.5501 6.0892 6.7055 6.7055 8.2640 8.2640 8.5138 10.0284 10.0284 10.2515 10.9691 11.1193 11.1193 12.8436 12.8436 18.2259 18.2259 19.6567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781 0.3562 ( 3406 PWs) bands (ev): -83.4549 -46.8994 -46.8988 -46.8988 -20.8033 -6.9589 -5.7537 -5.4332 -2.9169 -2.6962 -2.4335 5.5697 6.5178 6.7253 7.4115 7.6899 8.3790 9.8611 9.8708 10.1450 11.1085 11.5802 11.6883 12.7949 13.9350 19.0305 19.2689 20.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.5588 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.1781-0.5342 ( 3378 PWs) bands (ev): -83.4550 -46.8997 -46.8987 -46.8987 -20.7923 -6.9291 -5.8238 -5.3803 -2.9640 -2.6037 -2.4247 5.2960 6.5818 6.7399 6.9165 7.4784 8.4179 9.7419 9.8196 9.9713 11.1226 11.8627 12.0073 12.7432 14.3304 19.6273 19.8128 20.8968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.0934 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562 0.3562 ( 3375 PWs) bands (ev): -83.4550 -46.8993 -46.8993 -46.8987 -20.7834 -6.6829 -5.8589 -5.5162 -2.9448 -2.7342 -2.4788 5.2622 6.1444 6.6017 6.8552 7.5900 7.7586 9.8347 10.0878 10.7530 11.5808 11.6986 11.7084 13.2547 14.7323 19.5085 20.0472 20.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5577 0.3201 0.3021 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781 0.3562-0.5342 ( 3382 PWs) bands (ev): -83.4550 -46.8996 -46.8993 -46.8986 -20.7734 -6.5119 -5.9402 -5.5550 -2.9840 -2.6257 -2.6081 5.0186 6.0439 6.3812 6.8471 7.3806 7.7243 9.9665 9.9770 10.8814 11.6600 11.8367 11.9588 13.2793 15.1775 20.0210 20.0765 20.4278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.3948 0.1180 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1781-0.5342-0.5342 ( 3392 PWs) bands (ev): -83.4550 -46.8996 -46.8996 -46.8986 -20.7639 -6.0028 -6.0028 -5.9536 -2.8942 -2.7060 -2.7060 4.7715 5.8656 6.1617 7.0468 7.3633 7.3633 10.0714 10.0714 11.2159 11.9112 11.9254 11.9254 13.3320 15.6755 19.6422 20.4474 20.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9794 0.0580 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562 0.3562 ( 3380 PWs) bands (ev): -83.4550 -46.8992 -46.8992 -46.8992 -20.7650 -6.3874 -5.6559 -5.6559 -3.0485 -3.0485 -2.6435 4.9738 6.1600 6.1600 6.7979 7.2098 7.2098 10.5363 10.5363 10.9236 11.7553 11.8718 11.8718 14.7017 14.7017 19.6381 19.7029 19.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.2231 0.0857 0.0857 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562 0.3562-0.5342 ( 3390 PWs) bands (ev): -83.4551 -46.8995 -46.8992 -46.8992 -20.7557 -6.1510 -5.8199 -5.5354 -3.2239 -2.9551 -2.8580 4.7099 6.0176 6.1687 6.6773 7.0715 7.2323 10.6204 10.7779 11.0127 11.9091 11.9569 12.0519 14.6774 15.2954 19.5307 19.5992 19.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.0593 0.0352 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3562-0.5342-0.5342 ( 3376 PWs) bands (ev): -83.4551 -46.8995 -46.8995 -46.8991 -20.7468 -5.7592 -5.7592 -5.7288 -3.2045 -3.1173 -3.1173 4.4404 5.8735 6.1228 6.7118 7.0801 7.0801 10.9044 10.9044 11.2678 12.0800 12.0800 12.0849 14.9422 15.6792 19.0769 19.3587 19.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9618 0.0071 0.0071 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5342-0.5342-0.5342 ( 3448 PWs) bands (ev): -83.4551 -46.8994 -46.8994 -46.8994 -20.7382 -5.6083 -5.6083 -5.6083 -3.3491 -3.3491 -3.3491 4.1694 5.8775 5.8775 6.9734 6.9734 6.9734 11.2943 11.2943 11.2943 12.1862 12.1862 12.1862 15.6810 15.6810 18.7729 18.7729 18.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.9489 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6087 ev ! total energy = -465.24452616 Ry Harris-Foulkes estimate = -465.24452616 Ry estimated scf accuracy < 5.5E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -252.07020427 Ry hartree contribution = 152.63010414 Ry xc contribution = -72.19447821 Ry ewald contribution = -293.59943383 Ry smearing contrib. (-TS) = -0.01051398 Ry total magnetization = 2.25 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell convergence has been achieved in 49 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.333E-02 3.322E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -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): 3.333E-02 3.322E-02 total stress (Ry/bohr**3) (kbar) P= 38.08 0.00025887 0.00000000 0.00000000 38.08 0.00 0.00 0.00000000 0.00025887 0.00000000 0.00 38.08 0.00 0.00000000 0.00000000 0.00025887 0.00 0.00 38.08 kinetic stress (kbar) 29687.59 0.00 0.00 0.00 29687.59 0.00 0.00 0.00 29687.59 local stress (kbar) -14645.91 -0.00 0.00 -0.00 -14645.91 -0.00 0.00 -0.00 -14645.91 nonloc. stress (kbar) 13202.26 0.00 0.00 0.00 13202.26 0.00 0.00 0.00 13202.26 hartree stress (kbar) 21138.73 0.00 -0.00 0.00 21138.73 0.00 -0.00 0.00 21138.73 exc-cor stress (kbar) -3261.28 -0.00 0.00 -0.00 -3261.28 0.00 0.00 0.00 -3261.28 corecor stress (kbar) -5420.83 0.00 -0.00 0.00 -5420.83 -0.00 -0.00 -0.00 -5420.83 ewald stress (kbar) -40662.48 0.00 0.00 0.00 -40662.48 0.00 0.00 0.00 -40662.48 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -465.2348766571 Ry enthalpy new = -465.2445261594 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0333475148 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 363.54834 a.u.^3 ( 53.87230 Ang^3 ) CELL_PARAMETERS (angstrom) 3.776781428 0.000000000 0.000000000 0.000000000 3.776781428 0.000000000 0.000000000 0.000000000 3.776781428 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.888390714 1.888390714 1.888390714 O 1.888390714 1.888390714 0.000000000 O 1.888390714 0.000000000 1.888390714 O 0.000000000 1.888390714 1.888390714 Writing output data file aiida.save Check: negative starting charge=(component1): -0.064033 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000018 0.000000 Check: negative starting charge=(component1): -0.064067 negative rho (up, down): 3.419E-02 3.407E-02 extrapolated charge 46.14847, renormalised to 45.00000 total cpu time spent up to now is 902.7 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 3.292E-02 3.285E-02 Magnetic moment per site: atom: 1 charge: 7.5679 magn: -0.0023 constr: 0.0000 atom: 2 charge: 12.9152 magn: 1.8870 constr: 0.0000 atom: 3 charge: 5.2938 magn: 0.0902 constr: 0.0000 atom: 4 charge: 5.2938 magn: 0.0902 constr: 0.0000 atom: 5 charge: 5.2938 magn: 0.0902 constr: 0.0000 total cpu time spent up to now is 911.6 secs total energy = -463.22517314 Ry Harris-Foulkes estimate = -459.74427734 Ry estimated scf accuracy < 1.96654992 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.50 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 3.2 negative rho (up, down): 3.290E-02 3.284E-02 Magnetic moment per site: atom: 1 charge: 7.5367 magn: -0.0011 constr: 0.0000 atom: 2 charge: 13.6517 magn: 1.6107 constr: 0.0000 atom: 3 charge: 5.1295 magn: 0.0926 constr: 0.0000 atom: 4 charge: 5.1295 magn: 0.0926 constr: 0.0000 atom: 5 charge: 5.1295 magn: 0.0926 constr: 0.0000 total cpu time spent up to now is 919.2 secs total energy = -464.79085365 Ry Harris-Foulkes estimate = -471.55460630 Ry estimated scf accuracy < 25.91816932 Ry total magnetization = 0.47 Bohr mag/cell absolute magnetization = 0.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 2.7 negative rho (up, down): 3.296E-02 3.291E-02 Magnetic moment per site: atom: 1 charge: 7.5191 magn: -0.0002 constr: 0.0000 atom: 2 charge: 13.8944 magn: 1.4271 constr: 0.0000 atom: 3 charge: 5.1074 magn: 0.1111 constr: 0.0000 atom: 4 charge: 5.1074 magn: 0.1111 constr: 0.0000 atom: 5 charge: 5.1074 magn: 0.1111 constr: 0.0000 total cpu time spent up to now is 926.6 secs total energy = -465.06318778 Ry Harris-Foulkes estimate = -465.79393302 Ry estimated scf accuracy < 6.25002314 Ry total magnetization = 0.87 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 1.0 negative rho (up, down): 3.302E-02 3.294E-02 Magnetic moment per site: atom: 1 charge: 7.5035 magn: 0.0036 constr: 0.0000 atom: 2 charge: 13.8518 magn: 1.4991 constr: 0.0000 atom: 3 charge: 5.1500 magn: 0.1232 constr: 0.0000 atom: 4 charge: 5.1500 magn: 0.1232 constr: 0.0000 atom: 5 charge: 5.1500 magn: 0.1232 constr: 0.0000 total cpu time spent up to now is 933.7 secs total energy = -465.29522908 Ry Harris-Foulkes estimate = -465.28449392 Ry estimated scf accuracy < 0.28758878 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 1.7 negative rho (up, down): 3.311E-02 3.301E-02 Magnetic moment per site: atom: 1 charge: 7.4966 magn: 0.0071 constr: 0.0000 atom: 2 charge: 13.8848 magn: 1.4738 constr: 0.0000 atom: 3 charge: 5.1536 magn: 0.1502 constr: 0.0000 atom: 4 charge: 5.1536 magn: 0.1502 constr: 0.0000 atom: 5 charge: 5.1536 magn: 0.1502 constr: 0.0000 total cpu time spent up to now is 940.8 secs total energy = -465.27438100 Ry Harris-Foulkes estimate = -465.32048830 Ry estimated scf accuracy < 1.24802735 Ry total magnetization = 1.76 Bohr mag/cell absolute magnetization = 1.79 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 1.0 negative rho (up, down): 3.318E-02 3.307E-02 Magnetic moment per site: atom: 1 charge: 7.4938 magn: 0.0081 constr: 0.0000 atom: 2 charge: 13.9042 magn: 1.5054 constr: 0.0000 atom: 3 charge: 5.1559 magn: 0.1718 constr: 0.0000 atom: 4 charge: 5.1559 magn: 0.1718 constr: 0.0000 atom: 5 charge: 5.1559 magn: 0.1718 constr: 0.0000 total cpu time spent up to now is 947.8 secs total energy = -465.26095304 Ry Harris-Foulkes estimate = -465.28207252 Ry estimated scf accuracy < 0.54872033 Ry total magnetization = 2.01 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-04, avg # of iterations = 1.0 negative rho (up, down): 3.322E-02 3.311E-02 Magnetic moment per site: atom: 1 charge: 7.4904 magn: 0.0088 constr: 0.0000 atom: 2 charge: 13.9179 magn: 1.5224 constr: 0.0000 atom: 3 charge: 5.1588 magn: 0.1780 constr: 0.0000 atom: 4 charge: 5.1588 magn: 0.1780 constr: 0.0000 atom: 5 charge: 5.1588 magn: 0.1780 constr: 0.0000 total cpu time spent up to now is 954.8 secs total energy = -465.25297799 Ry Harris-Foulkes estimate = -465.26433570 Ry estimated scf accuracy < 0.25270310 Ry total magnetization = 2.13 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 1.0 negative rho (up, down): 3.325E-02 3.314E-02 Magnetic moment per site: atom: 1 charge: 7.4889 magn: 0.0088 constr: 0.0000 atom: 2 charge: 13.9285 magn: 1.5347 constr: 0.0000 atom: 3 charge: 5.1612 magn: 0.1724 constr: 0.0000 atom: 4 charge: 5.1612 magn: 0.1724 constr: 0.0000 atom: 5 charge: 5.1612 magn: 0.1724 constr: 0.0000 total cpu time spent up to now is 961.9 secs total energy = -465.24864190 Ry Harris-Foulkes estimate = -465.25474830 Ry estimated scf accuracy < 0.11310462 Ry total magnetization = 2.18 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.0 negative rho (up, down): 3.325E-02 3.313E-02 Magnetic moment per site: atom: 1 charge: 7.4888 magn: 0.0090 constr: 0.0000 atom: 2 charge: 13.9287 magn: 1.5323 constr: 0.0000 atom: 3 charge: 5.1609 magn: 0.1756 constr: 0.0000 atom: 4 charge: 5.1609 magn: 0.1756 constr: 0.0000 atom: 5 charge: 5.1609 magn: 0.1756 constr: 0.0000 total cpu time spent up to now is 969.0 secs total energy = -465.24977467 Ry Harris-Foulkes estimate = -465.24967426 Ry estimated scf accuracy < 0.04652967 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 negative rho (up, down): 3.333E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4827 magn: 0.0081 constr: 0.0000 atom: 2 charge: 13.9574 magn: 1.6046 constr: 0.0000 atom: 3 charge: 5.1735 magn: 0.1222 constr: 0.0000 atom: 4 charge: 5.1735 magn: 0.1222 constr: 0.0000 atom: 5 charge: 5.1735 magn: 0.1222 constr: 0.0000 total cpu time spent up to now is 976.0 secs total energy = -465.23688348 Ry Harris-Foulkes estimate = -465.24979792 Ry estimated scf accuracy < 0.04818534 Ry total magnetization = 2.21 Bohr mag/cell absolute magnetization = 2.26 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.9 negative rho (up, down): 3.331E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4847 magn: 0.0064 constr: 0.0000 atom: 2 charge: 13.9449 magn: 1.6581 constr: 0.0000 atom: 3 charge: 5.1762 magn: 0.0897 constr: 0.0000 atom: 4 charge: 5.1762 magn: 0.0897 constr: 0.0000 atom: 5 charge: 5.1762 magn: 0.0897 constr: 0.0000 total cpu time spent up to now is 983.2 secs total energy = -465.24529164 Ry Harris-Foulkes estimate = -465.24625901 Ry estimated scf accuracy < 0.01202735 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 1.4 negative rho (up, down): 3.333E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4842 magn: 0.0083 constr: 0.0000 atom: 2 charge: 13.9418 magn: 1.6662 constr: 0.0000 atom: 3 charge: 5.1753 magn: 0.1214 constr: 0.0000 atom: 4 charge: 5.1753 magn: 0.1214 constr: 0.0000 atom: 5 charge: 5.1753 magn: 0.1214 constr: 0.0000 total cpu time spent up to now is 990.3 secs total energy = -465.24529338 Ry Harris-Foulkes estimate = -465.24551268 Ry estimated scf accuracy < 0.00627079 Ry total magnetization = 2.30 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.1 negative rho (up, down): 3.333E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4860 magn: 0.0099 constr: 0.0000 atom: 2 charge: 13.9375 magn: 1.6929 constr: 0.0000 atom: 3 charge: 5.1746 magn: 0.1354 constr: 0.0000 atom: 4 charge: 5.1746 magn: 0.1354 constr: 0.0000 atom: 5 charge: 5.1746 magn: 0.1354 constr: 0.0000 total cpu time spent up to now is 997.4 secs total energy = -465.24542261 Ry Harris-Foulkes estimate = -465.24547560 Ry estimated scf accuracy < 0.00160802 Ry total magnetization = 2.32 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 1.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4883 magn: 0.0108 constr: 0.0000 atom: 2 charge: 13.9345 magn: 1.7225 constr: 0.0000 atom: 3 charge: 5.1737 magn: 0.1518 constr: 0.0000 atom: 4 charge: 5.1737 magn: 0.1518 constr: 0.0000 atom: 5 charge: 5.1737 magn: 0.1518 constr: 0.0000 total cpu time spent up to now is 1004.5 secs total energy = -465.24551591 Ry Harris-Foulkes estimate = -465.24549340 Ry estimated scf accuracy < 0.00034968 Ry total magnetization = 2.35 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-07, avg # of iterations = 1.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4880 magn: 0.0106 constr: 0.0000 atom: 2 charge: 13.9348 magn: 1.7252 constr: 0.0000 atom: 3 charge: 5.1731 magn: 0.1611 constr: 0.0000 atom: 4 charge: 5.1731 magn: 0.1611 constr: 0.0000 atom: 5 charge: 5.1731 magn: 0.1611 constr: 0.0000 total cpu time spent up to now is 1011.6 secs total energy = -465.24556282 Ry Harris-Foulkes estimate = -465.24556139 Ry estimated scf accuracy < 0.00014826 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.2 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4880 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7252 constr: 0.0000 atom: 3 charge: 5.1728 magn: 0.1638 constr: 0.0000 atom: 4 charge: 5.1728 magn: 0.1638 constr: 0.0000 atom: 5 charge: 5.1728 magn: 0.1638 constr: 0.0000 total cpu time spent up to now is 1018.8 secs total energy = -465.24557684 Ry Harris-Foulkes estimate = -465.24556830 Ry estimated scf accuracy < 0.00015410 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4880 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9355 magn: 1.7252 constr: 0.0000 atom: 3 charge: 5.1728 magn: 0.1632 constr: 0.0000 atom: 4 charge: 5.1728 magn: 0.1632 constr: 0.0000 atom: 5 charge: 5.1728 magn: 0.1632 constr: 0.0000 total cpu time spent up to now is 1025.8 secs total energy = -465.24557760 Ry Harris-Foulkes estimate = -465.24558205 Ry estimated scf accuracy < 0.00030508 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 1.0 negative rho (up, down): 3.336E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4846 magn: 0.0076 constr: 0.0000 atom: 2 charge: 13.9369 magn: 1.7026 constr: 0.0000 atom: 3 charge: 5.1749 magn: 0.1552 constr: 0.0000 atom: 4 charge: 5.1749 magn: 0.1552 constr: 0.0000 atom: 5 charge: 5.1749 magn: 0.1552 constr: 0.0000 total cpu time spent up to now is 1032.9 secs total energy = -465.24546166 Ry Harris-Foulkes estimate = -465.24557807 Ry estimated scf accuracy < 0.00025415 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.2 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4837 magn: 0.0030 constr: 0.0000 atom: 2 charge: 13.9406 magn: 1.7238 constr: 0.0000 atom: 3 charge: 5.1743 magn: 0.1721 constr: 0.0000 atom: 4 charge: 5.1743 magn: 0.1721 constr: 0.0000 atom: 5 charge: 5.1743 magn: 0.1721 constr: 0.0000 total cpu time spent up to now is 1040.3 secs total energy = -465.24545324 Ry Harris-Foulkes estimate = -465.24552120 Ry estimated scf accuracy < 0.00012860 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.6 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4838 magn: 0.0042 constr: 0.0000 atom: 2 charge: 13.9404 magn: 1.7218 constr: 0.0000 atom: 3 charge: 5.1745 magn: 0.1689 constr: 0.0000 atom: 4 charge: 5.1745 magn: 0.1689 constr: 0.0000 atom: 5 charge: 5.1745 magn: 0.1689 constr: 0.0000 total cpu time spent up to now is 1047.6 secs total energy = -465.24550732 Ry Harris-Foulkes estimate = -465.24550469 Ry estimated scf accuracy < 0.00006141 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4836 magn: 0.0086 constr: 0.0000 atom: 2 charge: 13.9404 magn: 1.7253 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1618 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1618 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1618 constr: 0.0000 total cpu time spent up to now is 1054.6 secs total energy = -465.24550873 Ry Harris-Foulkes estimate = -465.24550860 Ry estimated scf accuracy < 0.00003743 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4834 magn: 0.0096 constr: 0.0000 atom: 2 charge: 13.9408 magn: 1.7255 constr: 0.0000 atom: 3 charge: 5.1753 magn: 0.1604 constr: 0.0000 atom: 4 charge: 5.1753 magn: 0.1604 constr: 0.0000 atom: 5 charge: 5.1753 magn: 0.1604 constr: 0.0000 total cpu time spent up to now is 1061.9 secs total energy = -465.24551512 Ry Harris-Foulkes estimate = -465.24551477 Ry estimated scf accuracy < 0.00000086 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.9 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4834 magn: 0.0100 constr: 0.0000 atom: 2 charge: 13.9408 magn: 1.7257 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1599 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1599 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1599 constr: 0.0000 total cpu time spent up to now is 1069.4 secs total energy = -465.24551547 Ry Harris-Foulkes estimate = -465.24551540 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 1.5 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9410 magn: 1.7261 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1593 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1593 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1593 constr: 0.0000 total cpu time spent up to now is 1076.7 secs total energy = -465.24551549 Ry Harris-Foulkes estimate = -465.24551551 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 2.9 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0102 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1084.4 secs total energy = -465.24551552 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 9.0E-09 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1091.8 secs total energy = -465.24551553 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 5.2E-11 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 3.5 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1099.5 secs total energy = -465.24551553 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 1.4E-12 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4833 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9409 magn: 1.7260 constr: 0.0000 atom: 3 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 4 charge: 5.1752 magn: 0.1595 constr: 0.0000 atom: 5 charge: 5.1752 magn: 0.1595 constr: 0.0000 total cpu time spent up to now is 1106.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -86.2730 -49.6090 -49.6090 -49.6090 -21.3651 -7.6845 -5.9950 -5.9950 -3.4304 -3.4304 -3.4304 6.4199 6.4199 6.4199 7.6614 7.6614 7.6614 8.8950 8.8950 9.2215 9.2215 9.2215 10.0357 10.0357 10.0357 16.3702 16.3702 17.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1765 ( 3395 PWs) bands (ev): -86.2730 -49.6092 -49.6090 -49.6090 -21.3548 -7.6744 -6.1130 -5.9822 -3.4071 -3.4071 -3.2409 5.7716 6.3973 6.3973 7.3868 7.3868 7.6680 8.6656 8.8814 8.9856 9.3735 9.3735 10.0587 10.0587 10.5256 16.8691 16.8846 18.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3530 ( 3422 PWs) bands (ev): -86.2731 -49.6095 -49.6089 -49.6089 -21.3340 -7.6956 -6.2396 -5.9563 -3.3595 -3.3595 -2.9283 4.8364 6.3809 6.3809 6.9193 6.9193 7.6813 8.1185 8.5252 8.9057 9.4652 9.4652 10.2259 10.2259 11.2862 17.9160 18.0502 20.0178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2609 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5296 ( 3394 PWs) bands (ev): -86.2731 -49.6096 -49.6089 -49.6089 -21.3235 -7.7280 -6.2558 -5.9432 -3.3353 -3.3353 -2.7973 4.4598 6.4229 6.4229 6.6643 6.6643 7.6880 7.8527 8.3316 8.9047 9.4591 9.4591 10.3409 10.3409 11.5876 18.4510 18.7691 20.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.1765 ( 3389 PWs) bands (ev): -86.2730 -49.6091 -49.6091 -49.6089 -21.3449 -7.6324 -6.1844 -6.0187 -3.3837 -3.3155 -3.1823 5.6659 5.8450 6.3759 6.9707 7.2143 7.6063 8.6033 8.8840 9.2939 9.3100 9.5318 9.8979 10.0365 11.1539 17.2464 17.3699 18.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5189 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.3530 ( 3394 PWs) bands (ev): -86.2731 -49.6095 -49.6091 -49.6089 -21.3249 -7.5809 -6.3292 -6.0018 -3.3363 -3.2754 -2.9774 4.8100 5.7655 6.3472 6.3598 6.8214 7.5814 8.3381 8.7712 8.9875 9.6382 9.7793 10.0762 10.1447 11.9225 18.1330 18.5325 19.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765-0.5296 ( 3386 PWs) bands (ev): -86.2731 -49.6096 -49.6090 -49.6088 -21.3149 -7.5775 -6.3594 -5.9915 -3.3121 -3.2693 -2.8832 4.4346 5.8324 6.0123 6.4052 6.5838 7.5794 8.2553 8.6631 8.8317 9.6241 9.8770 10.2520 10.2684 12.2167 18.6841 19.2476 20.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530 0.3530 ( 3387 PWs) bands (ev): -86.2731 -49.6094 -49.6094 -49.6088 -21.3067 -7.3189 -6.5070 -6.1052 -3.2890 -3.1451 -3.0504 4.6259 4.9975 5.5796 6.3309 6.5878 7.4575 8.4653 8.8717 9.5820 9.9005 9.9686 10.0211 10.0350 12.9270 18.6791 19.7748 20.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530-0.5296 ( 3394 PWs) bands (ev): -86.2731 -49.6096 -49.6094 -49.6088 -21.2975 -7.1711 -6.5554 -6.2068 -3.2650 -3.1424 -3.0265 4.3203 4.9119 5.2653 6.3613 6.4191 7.4187 8.6778 8.7689 9.5624 9.9061 10.0519 10.0983 10.2416 13.3405 19.1920 19.6179 20.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5296-0.5296 ( 3388 PWs) bands (ev): -86.2732 -49.6095 -49.6095 -49.6087 -21.2888 -6.6486 -6.6486 -6.6432 -3.2410 -3.0806 -3.0806 4.1271 4.6559 4.9801 6.3353 6.3353 7.3581 8.8744 8.8744 9.6993 10.0315 10.0315 10.0769 10.3939 13.8377 19.3273 19.4858 20.9911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.1765 ( 3410 PWs) bands (ev): -86.2731 -49.6091 -49.6091 -49.6091 -21.3353 -7.5721 -6.1443 -6.1443 -3.3489 -3.3489 -3.0882 5.5461 5.8472 5.8472 6.9028 6.9028 7.1989 8.9689 8.9689 9.3464 9.4241 9.4241 9.5112 11.1234 11.1234 17.6458 17.6458 18.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5815 0.5815 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.3530 ( 3406 PWs) bands (ev): -86.2731 -49.6094 -49.6090 -49.6090 -21.3162 -7.4682 -6.3393 -6.0599 -3.4207 -3.2313 -2.9891 4.7893 5.6782 5.8608 6.3372 6.4625 7.0642 8.8598 8.8615 9.2209 9.4587 9.8335 10.0289 11.0264 12.1046 18.4052 18.6624 19.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7611 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765-0.5296 ( 3378 PWs) bands (ev): -86.2731 -49.6096 -49.6090 -49.6090 -21.3065 -7.4315 -6.4045 -6.0153 -3.4595 -3.1423 -2.9880 4.4147 5.8535 5.8687 5.8785 6.2788 7.0732 8.7680 8.8556 9.0341 9.4528 10.1016 10.3346 10.9259 12.4566 18.9641 19.1825 20.2119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8911 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530 0.3530 ( 3375 PWs) bands (ev): -86.2731 -49.6093 -49.6093 -49.6090 -21.2985 -7.2055 -6.4290 -6.1342 -3.4454 -3.2734 -3.0316 4.6228 5.0015 5.6130 5.9529 6.3629 6.5983 8.9463 9.2691 9.6378 9.8006 9.8383 10.0755 11.3967 12.9150 18.8908 19.4225 19.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1122 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530-0.5296 ( 3382 PWs) bands (ev): -86.2732 -49.6095 -49.6093 -49.6089 -21.2897 -7.0409 -6.5034 -6.1695 -3.4804 -3.1738 -3.1531 4.3071 4.9225 5.4056 5.9764 6.1866 6.5435 9.1374 9.1501 9.6654 9.8375 10.0558 10.3120 11.3825 13.3446 19.3916 19.4221 19.7773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1269 0.0000 0.0000 0.0000 0.0000 k = 0.1765-0.5296-0.5296 ( 3392 PWs) bands (ev): -86.2732 -49.6095 -49.6095 -49.6089 -21.2812 -6.5566 -6.5566 -6.5431 -3.3951 -3.2507 -3.2507 4.1063 4.6589 5.2092 6.1685 6.1685 6.2161 9.2777 9.2777 9.8028 10.0848 10.0848 10.4166 11.3859 13.8402 19.0371 19.7960 20.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.1233 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530 0.3530 ( 3380 PWs) bands (ev): -86.2732 -49.6093 -49.6093 -49.6093 -21.2821 -6.9266 -6.2530 -6.2530 -3.5489 -3.5489 -3.1826 4.4964 5.0104 5.0104 5.7607 6.0457 6.0457 9.7380 9.7380 9.7395 9.9505 9.9505 10.1409 12.8773 12.8773 18.9972 19.0796 19.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530-0.5296 ( 3390 PWs) bands (ev): -86.2732 -49.6095 -49.6093 -49.6093 -21.2739 -6.7062 -6.3971 -6.1514 -3.6995 -3.4689 -3.3788 4.1827 4.8926 5.0154 5.6221 5.9230 6.0598 9.8276 9.8420 9.9311 9.9709 10.0996 10.3702 12.8483 13.4611 18.8967 18.9629 19.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530-0.5296-0.5296 ( 3376 PWs) bands (ev): -86.2732 -49.6094 -49.6094 -49.6092 -21.2660 -6.3435 -6.3435 -6.3298 -3.6816 -3.6148 -3.6148 3.9507 4.6650 4.9837 5.6306 5.9215 5.9215 9.9973 9.9973 10.0426 10.2330 10.2330 10.4627 13.1065 13.8452 18.4739 18.7280 18.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5296-0.5296-0.5296 ( 3448 PWs) bands (ev): -86.2732 -49.6094 -49.6094 -49.6094 -21.2583 -6.2157 -6.2157 -6.2157 -3.8156 -3.8156 -3.8156 3.7257 4.6681 4.6681 5.8232 5.8232 5.8232 10.1811 10.1811 10.1811 10.4861 10.4861 10.4861 13.8477 13.8477 18.1776 18.1776 18.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -83.8212 -47.2624 -47.2624 -47.2624 -21.3529 -7.4145 -5.6674 -5.6674 -3.4141 -3.4141 -3.4141 6.6181 6.6181 6.6181 9.5858 9.5858 9.5858 9.5918 9.5918 9.5918 10.3314 10.3314 10.3314 10.9141 10.9141 16.4487 16.4487 17.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9021 0.9021 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1765 ( 3395 PWs) bands (ev): -83.8212 -47.2627 -47.2624 -47.2624 -21.3427 -7.4099 -5.8029 -5.6541 -3.3912 -3.3912 -3.2057 6.1954 6.6161 6.6161 8.7289 8.7289 9.3210 9.4222 9.5971 9.9529 9.9529 10.7263 10.7263 10.9187 11.8643 16.9481 16.9846 18.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.8979 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3530 ( 3422 PWs) bands (ev): -83.8212 -47.2632 -47.2623 -47.2623 -21.3223 -7.4442 -5.9451 -5.6273 -3.3445 -3.3445 -2.8746 5.4911 6.6161 6.6161 8.0454 8.0454 8.5260 8.8552 9.6201 9.8198 9.8198 10.9241 11.3577 11.3577 12.7563 18.0519 18.1391 20.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8928 0.1558 0.1558 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5296 ( 3394 PWs) bands (ev): -83.8213 -47.2634 -47.2623 -47.2623 -21.3120 -7.4834 -5.9645 -5.6137 -3.3208 -3.3208 -2.7396 5.1911 6.6196 6.6196 7.7845 7.7845 8.1686 8.6495 9.6316 9.7446 9.7446 10.9260 11.6066 11.6066 13.0792 18.6039 18.8752 21.0651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8909 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.1765 ( 3389 PWs) bands (ev): -83.8212 -47.2626 -47.2626 -47.2623 -21.3330 -7.3711 -5.8854 -5.6966 -3.3684 -3.2781 -3.1521 5.9890 6.3971 6.6316 8.0133 8.4637 9.1116 9.2254 9.5124 9.7959 10.5996 10.6361 10.7171 11.3861 12.3865 17.3513 17.4566 18.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9969 0.9897 0.1231 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765 0.3530 ( 3394 PWs) bands (ev): -83.8213 -47.2631 -47.2625 -47.2623 -21.3133 -7.3283 -6.0472 -5.6792 -3.3220 -3.2421 -2.9271 5.3930 6.2930 6.6731 7.1778 7.9111 8.7662 8.8787 9.3707 9.6192 10.5791 11.1871 11.3075 11.4947 13.2539 18.2598 18.6257 19.9160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.4501 0.2263 0.0424 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1765-0.5296 ( 3386 PWs) bands (ev): -83.8213 -47.2633 -47.2625 -47.2622 -21.3035 -7.3306 -6.0812 -5.6680 -3.2985 -3.2399 -2.8258 5.1113 6.3103 6.7039 6.7950 7.6606 8.6228 8.8054 9.2907 9.4711 10.5470 11.4731 11.5126 11.5549 13.5848 18.8299 19.3549 19.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0535 0.0346 0.0208 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530 0.3530 ( 3387 PWs) bands (ev): -83.8213 -47.2630 -47.2630 -47.2622 -21.2954 -7.0637 -6.2446 -5.7938 -3.2763 -3.0868 -3.0037 5.0630 5.8753 6.2923 6.8273 7.6108 8.2649 8.8717 9.2575 10.3671 11.1949 11.2213 11.2296 11.7263 14.2158 18.7898 19.8584 19.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4340 0.3809 0.3645 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3530-0.5296 ( 3394 PWs) bands (ev): -83.8213 -47.2633 -47.2630 -47.2621 -21.2863 -6.9157 -6.2978 -5.9036 -3.2530 -3.0891 -2.9664 4.8285 5.7779 5.9385 6.9569 7.4172 8.0306 9.0244 9.1705 10.4750 11.1916 11.3826 11.4700 11.7715 14.6332 19.3210 19.6713 20.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.4408 0.1268 0.0553 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5296-0.5296 ( 3388 PWs) bands (ev): -83.8213 -47.2632 -47.2632 -47.2621 -21.2777 -6.3993 -6.3993 -6.3421 -3.2299 -3.0174 -3.0174 4.5962 5.6165 5.6240 7.2979 7.2979 7.5090 9.2181 9.2181 10.7945 11.4102 11.4349 11.4349 11.8283 15.1228 19.3724 19.6032 21.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.0994 0.0788 0.0788 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.1765 ( 3410 PWs) bands (ev): -83.8212 -47.2626 -47.2626 -47.2626 -21.3236 -7.3128 -5.8409 -5.8409 -3.3157 -3.3157 -3.0588 5.8006 6.4070 6.4070 7.9569 7.9569 8.1768 9.6546 9.6546 9.8892 10.5688 10.7187 10.7187 12.3727 12.3727 17.7434 17.7434 19.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765 0.3530 ( 3406 PWs) bands (ev): -83.8213 -47.2631 -47.2625 -47.2625 -21.3047 -7.2148 -6.0593 -5.7463 -3.3975 -3.1907 -2.9468 5.2999 6.2339 6.4339 7.1124 7.3876 8.0587 9.4953 9.5022 9.7873 10.7050 11.1640 11.2658 12.3243 13.4272 18.5232 18.7488 19.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.4978 0.2965 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.1765-0.5296 ( 3378 PWs) bands (ev): -83.8213 -47.2633 -47.2625 -47.2625 -21.2952 -7.1822 -6.1313 -5.6956 -3.4422 -3.1095 -2.9322 5.0369 6.2915 6.4538 6.6382 7.1745 8.0957 9.3687 9.4634 9.6220 10.7194 11.4367 11.5738 12.2729 13.8071 19.1006 19.2632 20.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.0774 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530 0.3530 ( 3375 PWs) bands (ev): -83.8213 -47.2630 -47.2630 -47.2624 -21.2873 -6.9494 -6.1600 -5.8286 -3.4228 -3.2209 -2.9893 4.9897 5.8830 6.3288 6.5562 7.2924 7.4468 9.4748 9.7110 10.3719 11.1603 11.2764 11.2851 12.7656 14.2061 18.9854 19.5036 19.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5054 0.2777 0.2627 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765 0.3530-0.5296 ( 3382 PWs) bands (ev): -83.8213 -47.2632 -47.2629 -47.2624 -21.2786 -6.7830 -6.2414 -5.8655 -3.4593 -3.1180 -3.1091 4.7525 5.7871 6.1109 6.5549 7.0810 7.4167 9.5992 9.6044 10.4952 11.2375 11.4096 11.5270 12.7876 14.6383 19.4535 19.5301 19.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.3492 0.0999 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1765-0.5296-0.5296 ( 3392 PWs) bands (ev): -83.8214 -47.2632 -47.2632 -47.2623 -21.2702 -6.3004 -6.3004 -6.2436 -3.3799 -3.1928 -3.1928 4.5099 5.6203 5.8926 6.7444 7.0681 7.0681 9.6938 9.6938 10.8189 11.4805 11.4947 11.4947 12.8357 15.1245 19.0880 19.8998 20.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.0494 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530 0.3530 ( 3380 PWs) bands (ev): -83.8214 -47.2629 -47.2629 -47.2629 -21.2711 -6.6668 -5.9653 -5.9653 -3.5133 -3.5133 -3.1392 4.6946 5.9000 5.9000 6.5099 6.9011 6.9011 10.1579 10.1579 10.5375 11.3248 11.4387 11.4387 14.1752 14.1752 19.0671 19.1584 19.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.2001 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530 0.3530-0.5296 ( 3390 PWs) bands (ev): -83.8214 -47.2631 -47.2629 -47.2629 -21.2630 -6.4389 -6.1255 -5.8498 -3.6771 -3.4232 -3.3376 4.4384 5.7626 5.9096 6.3869 6.7580 6.9216 10.2418 10.3897 10.6234 11.4722 11.5209 11.6124 14.1510 14.7528 18.9702 19.0444 19.0885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.0540 0.0314 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3530-0.5296-0.5296 ( 3376 PWs) bands (ev): -83.8214 -47.2631 -47.2631 -47.2628 -21.2551 -6.0670 -6.0670 -6.0342 -3.6596 -3.5744 -3.5744 4.1758 5.6279 5.8648 6.4071 6.7663 6.7663 10.5151 10.5151 10.8688 11.6373 11.6373 11.6431 14.4079 15.1280 18.5358 18.8068 18.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9369 0.0069 0.0069 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5296-0.5296-0.5296 ( 3448 PWs) bands (ev): -83.8214 -47.2631 -47.2631 -47.2631 -21.2475 -5.9225 -5.9225 -5.9225 -3.7908 -3.7908 -3.7908 3.9113 5.6317 5.6317 6.6535 6.6535 6.6535 10.8942 10.8942 10.8942 11.7377 11.7377 11.7377 15.1297 15.1297 18.2373 18.2373 18.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9188 0.9188 0.9188 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1630 ev ! total energy = -465.24551553 Ry Harris-Foulkes estimate = -465.24551553 Ry estimated scf accuracy < 8.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -255.98350458 Ry hartree contribution = 153.88414055 Ry xc contribution = -72.11498176 Ry ewald contribution = -291.02060002 Ry smearing contrib. (-TS) = -0.01056972 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell convergence has been achieved in 28 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.334E-02 3.324E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -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): 3.334E-02 3.324E-02 total stress (Ry/bohr**3) (kbar) P= -6.08 -0.00004134 0.00000000 0.00000000 -6.08 0.00 0.00 0.00000000 -0.00004134 0.00000000 0.00 -6.08 0.00 0.00000000 0.00000000 -0.00004134 0.00 0.00 -6.08 kinetic stress (kbar) 28850.28 0.00 0.00 0.00 28850.28 0.00 0.00 0.00 28850.28 local stress (kbar) -14773.72 -0.00 -0.00 -0.00 -14773.72 -0.00 -0.00 -0.00 -14773.72 nonloc. stress (kbar) 12859.93 0.00 0.00 0.00 12859.93 0.00 0.00 0.00 12859.93 hartree stress (kbar) 20755.73 -0.00 -0.00 -0.00 20755.73 -0.00 -0.00 -0.00 20755.73 exc-cor stress (kbar) -3167.04 0.00 0.00 0.00 -3167.04 0.00 0.00 0.00 -3167.04 corecor stress (kbar) -5278.72 -0.00 -0.00 -0.00 -5278.72 -0.00 -0.00 -0.00 -5278.72 ewald stress (kbar) -39252.55 0.00 0.00 0.00 -39252.55 0.00 0.00 0.00 -39252.55 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 = 4 number of bfgs steps = 3 enthalpy old = -465.2445261594 Ry enthalpy new = -465.2455155278 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0046831732 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 362.21057 a.u.^3 ( 53.67407 Ang^3 ) CELL_PARAMETERS (angstrom) 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.886071606 1.886071606 1.886071606 O 1.886071606 1.886071606 0.000000000 O 1.886071606 -0.000000000 1.886071606 O 0.000000000 1.886071606 1.886071606 Writing output data file aiida.save Check: negative starting charge=(component1): -0.064067 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000018 0.000000 Check: negative starting charge=(component1): -0.064064 negative rho (up, down): 3.322E-02 3.312E-02 extrapolated charge 44.83761, renormalised to 45.00000 total cpu time spent up to now is 1169.3 secs per-process dynamical memory: 82.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4698 magn: 0.0127 constr: 0.0000 atom: 2 charge: 14.2453 magn: 1.5237 constr: 0.0000 atom: 3 charge: 5.1035 magn: 0.1933 constr: 0.0000 atom: 4 charge: 5.1035 magn: 0.1933 constr: 0.0000 atom: 5 charge: 5.1035 magn: 0.1933 constr: 0.0000 total cpu time spent up to now is 1177.4 secs total energy = -465.08386018 Ry Harris-Foulkes estimate = -466.07949330 Ry estimated scf accuracy < 0.17676554 Ry total magnetization = 2.26 Bohr mag/cell absolute magnetization = 2.31 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.9 negative rho (up, down): 3.338E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4749 magn: 0.0100 constr: 0.0000 atom: 2 charge: 14.0018 magn: 1.5850 constr: 0.0000 atom: 3 charge: 5.1699 magn: 0.1772 constr: 0.0000 atom: 4 charge: 5.1699 magn: 0.1772 constr: 0.0000 atom: 5 charge: 5.1699 magn: 0.1772 constr: 0.0000 total cpu time spent up to now is 1185.1 secs total energy = -465.04465285 Ry Harris-Foulkes estimate = -465.80066705 Ry estimated scf accuracy < 3.25754396 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.3 negative rho (up, down): 3.337E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0095 constr: 0.0000 atom: 2 charge: 13.9653 magn: 1.6487 constr: 0.0000 atom: 3 charge: 5.1697 magn: 0.1687 constr: 0.0000 atom: 4 charge: 5.1697 magn: 0.1687 constr: 0.0000 atom: 5 charge: 5.1697 magn: 0.1687 constr: 0.0000 total cpu time spent up to now is 1192.7 secs total energy = -465.24547838 Ry Harris-Foulkes estimate = -465.26848294 Ry estimated scf accuracy < 0.21031085 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 1.0 negative rho (up, down): 3.336E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4787 magn: 0.0096 constr: 0.0000 atom: 2 charge: 13.9538 magn: 1.6715 constr: 0.0000 atom: 3 charge: 5.1713 magn: 0.1660 constr: 0.0000 atom: 4 charge: 5.1713 magn: 0.1660 constr: 0.0000 atom: 5 charge: 5.1713 magn: 0.1660 constr: 0.0000 total cpu time spent up to now is 1199.7 secs total energy = -465.24698202 Ry Harris-Foulkes estimate = -465.25055680 Ry estimated scf accuracy < 0.05469133 Ry total magnetization = 2.41 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4789 magn: 0.0096 constr: 0.0000 atom: 2 charge: 13.9491 magn: 1.6839 constr: 0.0000 atom: 3 charge: 5.1714 magn: 0.1642 constr: 0.0000 atom: 4 charge: 5.1714 magn: 0.1642 constr: 0.0000 atom: 5 charge: 5.1714 magn: 0.1642 constr: 0.0000 total cpu time spent up to now is 1206.8 secs total energy = -465.24653374 Ry Harris-Foulkes estimate = -465.24771134 Ry estimated scf accuracy < 0.02335608 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9476 magn: 1.6875 constr: 0.0000 atom: 3 charge: 5.1714 magn: 0.1636 constr: 0.0000 atom: 4 charge: 5.1714 magn: 0.1636 constr: 0.0000 atom: 5 charge: 5.1714 magn: 0.1636 constr: 0.0000 total cpu time spent up to now is 1213.8 secs total energy = -465.24645016 Ry Harris-Foulkes estimate = -465.24669616 Ry estimated scf accuracy < 0.01269758 Ry total magnetization = 2.40 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4789 magn: 0.0099 constr: 0.0000 atom: 2 charge: 13.9448 magn: 1.6957 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1619 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1619 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1619 constr: 0.0000 total cpu time spent up to now is 1220.9 secs total energy = -465.24596691 Ry Harris-Foulkes estimate = -465.24647627 Ry estimated scf accuracy < 0.01017972 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.45 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 1.0 negative rho (up, down): 3.335E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4791 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9380 magn: 1.7126 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1583 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1583 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1583 constr: 0.0000 total cpu time spent up to now is 1228.0 secs total energy = -465.24524396 Ry Harris-Foulkes estimate = -465.24603399 Ry estimated scf accuracy < 0.00545104 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9366 magn: 1.7137 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1578 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1578 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1578 constr: 0.0000 total cpu time spent up to now is 1235.1 secs total energy = -465.24552910 Ry Harris-Foulkes estimate = -465.24555176 Ry estimated scf accuracy < 0.00016637 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.2 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9361 magn: 1.7146 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1574 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1574 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1574 constr: 0.0000 total cpu time spent up to now is 1242.4 secs total energy = -465.24554357 Ry Harris-Foulkes estimate = -465.24554536 Ry estimated scf accuracy < 0.00000594 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9363 magn: 1.7138 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1249.6 secs total energy = -465.24554495 Ry Harris-Foulkes estimate = -465.24554542 Ry estimated scf accuracy < 0.00000592 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9362 magn: 1.7123 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 1256.7 secs total energy = -465.24554478 Ry Harris-Foulkes estimate = -465.24554510 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 1.6 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9361 magn: 1.7122 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 1263.9 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554493 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7118 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1271.0 secs total energy = -465.24554490 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7117 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1278.3 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554491 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7117 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1285.4 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554491 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9360 magn: 1.7117 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 1292.5 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554491 Ry estimated scf accuracy < 9.7E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 1.8 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1299.6 secs total energy = -465.24554491 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1307.0 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 9.2E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 1.6 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1314.2 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 1.4E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-13, avg # of iterations = 2.1 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1321.5 secs total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 1.3E-11 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.334E-02 3.324E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9359 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1328.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -86.2028 -49.5398 -49.5398 -49.5398 -21.2968 -7.6460 -5.9485 -5.9485 -3.3641 -3.3641 -3.3641 6.4670 6.4670 6.4670 7.7258 7.7258 7.7258 8.9714 8.9714 9.2732 9.2732 9.2732 10.0945 10.0945 10.0945 16.4311 16.4311 17.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 3395 PWs) bands (ev): -86.2028 -49.5400 -49.5398 -49.5398 -21.2863 -7.6362 -6.0670 -5.9355 -3.3404 -3.3404 -3.1727 5.8186 6.4440 6.4440 7.4460 7.4460 7.7326 8.7278 8.9521 9.0414 9.4285 9.4285 10.1187 10.1187 10.5975 16.9324 16.9484 18.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 3422 PWs) bands (ev): -86.2028 -49.5403 -49.5397 -49.5397 -21.2651 -7.6589 -6.1935 -5.9093 -3.2920 -3.2920 -2.8568 4.8810 6.4265 6.4265 6.9731 6.9731 7.7460 8.1720 8.5724 8.9822 9.5202 9.5202 10.2908 10.2908 11.3670 17.9852 18.1211 20.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2292 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 3394 PWs) bands (ev): -86.2028 -49.5405 -49.5397 -49.5397 -21.2544 -7.6922 -6.2091 -5.8961 -3.2674 -3.2674 -2.7245 4.5030 6.4660 6.4660 6.7183 6.7183 7.7528 7.9037 8.3774 8.9814 9.5133 9.5133 10.4083 10.4083 11.6709 18.5231 18.8467 21.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 3389 PWs) bands (ev): -86.2028 -49.5400 -49.5399 -49.5397 -21.2762 -7.5943 -6.1389 -5.9721 -3.3167 -3.2481 -3.1132 5.7107 5.8935 6.4226 7.0256 7.2715 7.6680 8.6628 8.9449 9.3562 9.3630 9.5906 9.9679 10.0968 11.2270 17.3116 17.4354 18.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4944 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 3394 PWs) bands (ev): -86.2028 -49.5403 -49.5399 -49.5397 -21.2558 -7.5434 -6.2839 -5.9550 -3.2684 -3.2074 -2.9065 4.8539 5.8118 6.3970 6.4061 6.8743 7.6415 8.3916 8.8303 9.0425 9.6974 9.8481 10.1436 10.2092 12.0023 18.2027 18.6048 19.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 3386 PWs) bands (ev): -86.2029 -49.5404 -49.5398 -49.5397 -21.2456 -7.5407 -6.3136 -5.9446 -3.2439 -3.2010 -2.8114 4.4775 5.8783 6.0599 6.4496 6.6364 7.6391 8.3076 8.7216 8.8858 9.6825 9.9495 10.3191 10.3341 12.2992 18.7567 19.3267 20.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 3387 PWs) bands (ev): -86.2029 -49.5402 -49.5402 -49.5396 -21.2373 -7.2801 -6.4631 -6.0587 -3.2204 -3.0760 -2.9802 4.6680 5.0436 5.6243 6.3783 6.6386 7.5116 8.5184 8.9270 9.6502 9.9653 10.0249 10.0992 10.0992 13.0101 18.7507 19.8484 19.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 3394 PWs) bands (ev): -86.2029 -49.5404 -49.5402 -49.5396 -21.2279 -7.1318 -6.5113 -6.1611 -3.1959 -3.0731 -2.9563 4.3621 4.9572 5.3078 6.4086 6.4691 7.4706 8.7319 8.8239 9.6291 9.9704 10.1307 10.1650 10.3011 13.4255 19.2662 19.6975 21.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 3388 PWs) bands (ev): -86.2029 -49.5403 -49.5403 -49.5396 -21.2191 -6.6054 -6.6054 -6.6007 -3.1715 -3.0109 -3.0109 4.1680 4.7003 5.0206 6.3840 6.3840 7.4069 8.9297 8.9297 9.7698 10.0981 10.0981 10.1570 10.4519 13.9245 19.4055 19.5610 21.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 3410 PWs) bands (ev): -86.2028 -49.5399 -49.5399 -49.5399 -21.2665 -7.5338 -6.0984 -6.0984 -3.2817 -3.2817 -3.0178 5.5889 5.8954 5.8954 6.9569 6.9569 7.2560 9.0281 9.0281 9.4092 9.4868 9.4868 9.5644 11.1966 11.1966 17.7125 17.7125 19.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5572 0.5572 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 3406 PWs) bands (ev): -86.2029 -49.5403 -49.5399 -49.5399 -21.2469 -7.4301 -6.2941 -6.0133 -3.3543 -3.1629 -2.9179 4.8327 5.7233 5.9084 6.3866 6.5140 7.1198 8.9175 8.9183 9.2773 9.5221 9.8977 10.0931 11.0999 12.1851 18.4754 18.7345 19.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7411 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 3378 PWs) bands (ev): -86.2029 -49.5404 -49.5398 -49.5398 -21.2371 -7.3938 -6.3591 -5.9684 -3.3934 -3.0723 -2.9175 4.4572 5.8990 5.9147 5.9256 6.3298 7.1290 8.8262 8.9117 9.0882 9.5160 10.1670 10.4009 10.9999 12.5397 19.0372 19.2591 20.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8783 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 3375 PWs) bands (ev): -86.2029 -49.5402 -49.5402 -49.5398 -21.2290 -7.1658 -6.3845 -6.0878 -3.3794 -3.2059 -2.9608 4.6647 5.0476 5.6581 6.0011 6.4134 6.6504 9.0016 9.3262 9.7058 9.8621 9.9060 10.1354 11.4744 12.9981 18.9632 19.4978 19.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0969 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 3382 PWs) bands (ev): -86.2029 -49.5403 -49.5401 -49.5397 -21.2199 -7.0006 -6.4590 -6.1234 -3.4148 -3.1054 -3.0836 4.3488 4.9679 5.4497 6.0238 6.2367 6.5954 9.1946 9.2055 9.7323 9.9042 10.1199 10.3742 11.4612 13.4297 19.4705 19.4979 19.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1092 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 3392 PWs) bands (ev): -86.2029 -49.5403 -49.5403 -49.5397 -21.2113 -6.5127 -6.5127 -6.4997 -3.3281 -3.1831 -3.1831 4.1471 4.7034 5.2529 6.2180 6.2180 6.2651 9.3346 9.3346 9.8737 10.1518 10.1518 10.4747 11.4661 13.9270 19.1142 19.8719 20.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1045 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 3380 PWs) bands (ev): -86.2029 -49.5401 -49.5401 -49.5401 -21.2123 -6.8852 -6.2071 -6.2071 -3.4845 -3.4845 -3.1139 4.5377 5.0564 5.0564 5.8078 6.0964 6.0964 9.7942 9.7942 9.8096 10.0199 10.0199 10.1975 12.9606 12.9606 19.0766 19.1552 19.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 3390 PWs) bands (ev): -86.2030 -49.5403 -49.5401 -49.5401 -21.2039 -6.6635 -6.3519 -6.1047 -3.6369 -3.4039 -3.3123 4.2234 4.9378 5.0613 5.6693 5.9738 6.1106 9.8948 9.8977 9.9976 10.0414 10.1602 10.4319 12.9316 13.5468 18.9746 19.0400 19.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 3376 PWs) bands (ev): -86.2030 -49.5402 -49.5402 -49.5400 -21.1958 -6.2979 -6.2979 -6.2844 -3.6187 -3.5514 -3.5514 3.9903 4.7096 5.0294 5.6796 5.9724 5.9724 10.0629 10.0629 10.1146 10.2960 10.2960 10.5211 13.1910 13.9321 18.5490 18.8047 18.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 3448 PWs) bands (ev): -86.2030 -49.5402 -49.5402 -49.5402 -21.1880 -6.1691 -6.1691 -6.1691 -3.7546 -3.7546 -3.7546 3.7641 4.7127 4.7127 5.8746 5.8746 5.8746 10.2538 10.2538 10.2538 10.5447 10.5447 10.5447 13.9346 13.9346 18.2519 18.2519 18.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -83.7714 -47.2130 -47.2130 -47.2130 -21.2845 -7.3796 -5.6248 -5.6248 -3.3476 -3.3476 -3.3476 6.6619 6.6619 6.6619 9.6342 9.6342 9.6342 9.6400 9.6400 9.6400 10.3862 10.3862 10.3862 10.9719 10.9719 16.5098 16.5098 17.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9052 0.9052 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 3395 PWs) bands (ev): -83.7714 -47.2132 -47.2129 -47.2129 -21.2741 -7.3752 -5.7606 -5.6114 -3.3243 -3.3243 -3.1376 6.2364 6.6593 6.6593 8.7736 8.7736 9.3675 9.4743 9.6457 10.0043 10.0043 10.7814 10.7814 10.9767 11.9267 17.0114 17.0482 18.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9009 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 3422 PWs) bands (ev): -83.7715 -47.2137 -47.2128 -47.2128 -21.2532 -7.4106 -5.9026 -5.5843 -3.2769 -3.2769 -2.8035 5.5273 6.6575 6.6575 8.0882 8.0882 8.5754 8.8991 9.6687 9.8705 9.8705 10.9822 11.4156 11.4156 12.8241 18.1206 18.2095 19.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.1601 0.1601 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 3394 PWs) bands (ev): -83.7715 -47.2139 -47.2128 -47.2128 -21.2427 -7.4507 -5.9215 -5.5706 -3.2528 -3.2528 -2.6673 5.2255 6.6597 6.6597 7.8270 7.8270 8.2168 8.6923 9.6804 9.7948 9.7948 10.9842 11.6659 11.6659 13.1492 18.6753 18.9520 21.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 3389 PWs) bands (ev): -83.7715 -47.2132 -47.2131 -47.2129 -21.2641 -7.3364 -5.8435 -5.6539 -3.3012 -3.2108 -3.0831 6.0291 6.4379 6.6742 8.0562 8.5066 9.1593 9.2743 9.5625 9.8470 10.6532 10.6904 10.7722 11.4466 12.4506 17.4164 17.5221 19.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9972 0.9906 0.1240 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 3394 PWs) bands (ev): -83.7715 -47.2137 -47.2131 -47.2128 -21.2441 -7.2941 -6.0054 -5.6363 -3.2540 -3.1741 -2.8565 5.4294 6.3323 6.7143 7.2184 7.9525 8.8139 8.9252 9.4203 9.6686 10.6328 11.2444 11.3650 11.5557 13.3225 18.3290 18.6975 20.0030 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 0.9989 0.4584 0.2323 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 3386 PWs) bands (ev): -83.7715 -47.2139 -47.2130 -47.2128 -21.2341 -7.2969 -6.0389 -5.6250 -3.2300 -3.1717 -2.7545 5.1460 6.3493 6.7440 6.8343 7.7019 8.6704 8.8514 9.3397 9.5195 10.6004 11.5342 11.5713 11.6138 13.6555 18.9019 19.4332 19.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0357 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 3387 PWs) bands (ev): -83.7715 -47.2136 -47.2136 -47.2127 -21.2258 -7.0280 -6.2040 -5.7512 -3.2075 -3.0181 -2.9338 5.0994 5.9108 6.3295 6.8680 7.6500 8.3097 8.9199 9.3090 10.4195 11.2520 11.2783 11.2865 11.7895 14.2874 18.8610 19.9344 19.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4427 0.3896 0.3732 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 3394 PWs) bands (ev): -83.7716 -47.2138 -47.2135 -47.2127 -21.2166 -6.8795 -6.2569 -5.8617 -3.1838 -3.0202 -2.8967 4.8640 5.8126 5.9740 6.9970 7.4562 8.0744 9.0749 9.2210 10.5279 11.2483 11.4406 11.5283 11.8351 14.7066 19.3946 19.7503 20.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4503 0.1305 0.0571 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 3388 PWs) bands (ev): -83.7716 -47.2138 -47.2138 -47.2126 -21.2079 -6.3592 -6.3592 -6.3035 -3.1603 -2.9482 -2.9482 4.6311 5.6497 5.6579 7.3358 7.3358 7.5541 9.2701 9.2701 10.8486 11.4685 11.4929 11.4929 11.8924 15.1979 19.4499 19.6779 21.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.1022 0.0814 0.0814 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 3410 PWs) bands (ev): -83.7715 -47.2131 -47.2131 -47.2131 -21.2546 -7.2779 -5.7987 -5.7987 -3.2486 -3.2486 -2.9886 5.8398 6.4475 6.4475 7.9989 7.9989 8.2227 9.7056 9.7056 9.9388 10.6234 10.7734 10.7734 12.4368 12.4368 17.8099 17.8099 19.1147 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 0.9991 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 3406 PWs) bands (ev): -83.7715 -47.2136 -47.2130 -47.2130 -21.2353 -7.1799 -6.0176 -5.7035 -3.3310 -3.1223 -2.8760 5.3366 6.2725 6.4735 7.1533 7.4288 8.1024 9.5466 9.5513 9.8363 10.7601 11.2209 11.3235 12.3883 13.4963 18.5931 18.8205 19.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5071 0.3031 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 3378 PWs) bands (ev): -83.7715 -47.2138 -47.2130 -47.2130 -21.2256 -7.1476 -6.0893 -5.6526 -3.3760 -3.0397 -2.8621 5.0721 6.3309 6.4927 6.6762 7.2159 8.1397 9.4197 9.5121 9.6698 10.7745 11.4949 11.6330 12.3369 13.8784 19.1732 19.3391 20.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.0798 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 3375 PWs) bands (ev): -83.7716 -47.2135 -47.2135 -47.2130 -21.2176 -6.9130 -6.1188 -5.7860 -3.3566 -3.1536 -2.9188 5.0267 5.9184 6.3660 6.5968 7.3330 7.4893 9.5240 9.7625 10.4240 11.2178 11.3341 11.3430 12.8322 14.2778 19.0575 19.5786 19.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5136 0.2842 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 3382 PWs) bands (ev): -83.7716 -47.2138 -47.2135 -47.2129 -21.2087 -6.7460 -6.2003 -5.8232 -3.3934 -3.0500 -3.0400 4.7886 5.8218 6.1478 6.5945 7.1219 7.4586 9.6494 9.6553 10.5480 11.2952 11.4680 11.5860 12.8545 14.7117 19.5316 19.6054 19.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3563 0.1027 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 3392 PWs) bands (ev): -83.7716 -47.2137 -47.2137 -47.2129 -21.2002 -6.2598 -6.2598 -6.2041 -3.3127 -3.1255 -3.1255 4.5454 5.6535 5.9293 6.7854 7.1083 7.1083 9.7454 9.7454 10.8732 11.5393 11.5535 11.5535 12.9032 15.1996 19.1644 19.9754 20.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.0508 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 3380 PWs) bands (ev): -83.7716 -47.2134 -47.2134 -47.2134 -21.2011 -6.6286 -5.9231 -5.9231 -3.4489 -3.4489 -3.0707 4.7325 5.9352 5.9352 6.5492 6.9431 6.9431 10.2097 10.2097 10.5903 11.3836 11.4978 11.4978 14.2469 14.2469 19.1458 19.2334 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2038 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 3390 PWs) bands (ev): -83.7716 -47.2137 -47.2134 -47.2134 -21.1928 -6.3996 -6.0838 -5.8069 -3.6143 -3.3584 -3.2712 4.4753 5.7971 5.9447 6.4265 6.8007 6.9639 10.2936 10.4428 10.6766 11.5319 11.5805 11.6725 14.2226 14.8267 19.0474 19.1208 19.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 3376 PWs) bands (ev): -83.7716 -47.2136 -47.2136 -47.2134 -21.1848 -6.0250 -6.0250 -5.9926 -3.5965 -3.5111 -3.5111 4.2117 5.6611 5.8997 6.4485 6.8090 6.8090 10.5684 10.5684 10.9233 11.6977 11.6977 11.7034 14.4807 15.2031 18.6103 18.8828 18.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9411 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 3448 PWs) bands (ev): -83.7717 -47.2136 -47.2136 -47.2136 -21.1771 -5.8796 -5.8796 -5.8796 -3.7295 -3.7295 -3.7295 3.9463 5.6649 5.6649 6.6970 6.6970 6.6970 10.9489 10.9489 10.9489 11.7989 11.7989 11.7989 15.2048 15.2048 18.3111 18.3111 18.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.9239 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2243 ev ! total energy = -465.24554492 Ry Harris-Foulkes estimate = -465.24554492 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -255.44026517 Ry hartree contribution = 153.70944146 Ry xc contribution = -72.12571043 Ry ewald contribution = -291.37843810 Ry smearing contrib. (-TS) = -0.01057268 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.334E-02 3.324E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -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): 3.334E-02 3.324E-02 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000236 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000236 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000236 0.00 0.00 -0.35 kinetic stress (kbar) 28965.34 0.00 0.00 0.00 28965.34 0.00 0.00 0.00 28965.34 local stress (kbar) -14757.16 -0.00 -0.00 -0.00 -14757.16 0.00 -0.00 0.00 -14757.16 nonloc. stress (kbar) 12906.95 0.00 0.00 0.00 12906.95 0.00 0.00 0.00 12906.95 hartree stress (kbar) 20808.74 0.00 -0.00 0.00 20808.74 0.00 -0.00 0.00 20808.74 exc-cor stress (kbar) -3179.95 -0.00 0.00 -0.00 -3179.95 0.00 0.00 0.00 -3179.95 corecor stress (kbar) -5298.28 0.00 0.00 0.00 -5298.28 0.00 0.00 0.00 -5298.28 ewald stress (kbar) -39445.97 -0.00 0.00 -0.00 -39445.97 0.00 0.00 0.00 -39445.97 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 5 scf cycles and 4 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -465.2455449182 Ry Begin final coordinates new unit-cell volume = 362.21057 a.u.^3 ( 53.67407 Ang^3 ) CELL_PARAMETERS (angstrom) 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 0.000000000 0.000000000 0.000000000 3.772143212 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.886071606 1.886071606 1.886071606 O 1.886071606 1.886071606 0.000000000 O 1.886071606 -0.000000000 1.886071606 O 0.000000000 1.886071606 1.886071606 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 2425 973 293 89775 22743 3791 Generating pointlists ... new r_m : 0.1945 (alat units) 1.4702 (a.u.) for type 1 new r_m : 0.1945 (alat units) 1.4702 (a.u.) for type 2 new r_m : 0.2751 (alat units) 2.0792 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 362.2106 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.558905 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) = ( 0.943036 0.000000 0.000000 ) a(2) = ( 0.000000 0.943036 0.000000 ) a(3) = ( 0.000000 0.000000 0.943036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.060405 0.000000 0.000000 ) b(2) = ( 0.000000 1.060405 0.000000 ) b(3) = ( 0.000000 0.000000 1.060405 ) PseudoPot. # 1 for Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co tau( 2) = ( 0.4715179 0.4715179 0.4715179 ) 3 O tau( 3) = ( 0.4715179 0.4715179 0.0000000 ) 4 O tau( 4) = ( 0.4715179 -0.0000000 0.4715179 ) 5 O tau( 5) = ( 0.0000000 0.4715179 0.4715179 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co 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 0.1767342), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3534684), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5302026), wk = 0.0138889 k( 5) = ( 0.0000000 0.1767342 0.1767342), wk = 0.0555556 k( 6) = ( 0.0000000 0.1767342 0.3534684), wk = 0.1111111 k( 7) = ( 0.0000000 0.1767342 -0.5302026), wk = 0.0555556 k( 8) = ( 0.0000000 0.3534684 0.3534684), wk = 0.0555556 k( 9) = ( 0.0000000 0.3534684 -0.5302026), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5302026 -0.5302026), wk = 0.0138889 k( 11) = ( 0.1767342 0.1767342 0.1767342), wk = 0.0370370 k( 12) = ( 0.1767342 0.1767342 0.3534684), wk = 0.1111111 k( 13) = ( 0.1767342 0.1767342 -0.5302026), wk = 0.0555556 k( 14) = ( 0.1767342 0.3534684 0.3534684), wk = 0.1111111 k( 15) = ( 0.1767342 0.3534684 -0.5302026), wk = 0.1111111 k( 16) = ( 0.1767342 -0.5302026 -0.5302026), wk = 0.0277778 k( 17) = ( 0.3534684 0.3534684 0.3534684), wk = 0.0370370 k( 18) = ( 0.3534684 0.3534684 -0.5302026), wk = 0.0555556 k( 19) = ( 0.3534684 -0.5302026 -0.5302026), wk = 0.0277778 k( 20) = ( -0.5302026 -0.5302026 -0.5302026), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1767342), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3534684), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5302026), wk = 0.0138889 k( 25) = ( 0.0000000 0.1767342 0.1767342), wk = 0.0555556 k( 26) = ( 0.0000000 0.1767342 0.3534684), wk = 0.1111111 k( 27) = ( 0.0000000 0.1767342 -0.5302026), wk = 0.0555556 k( 28) = ( 0.0000000 0.3534684 0.3534684), wk = 0.0555556 k( 29) = ( 0.0000000 0.3534684 -0.5302026), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5302026 -0.5302026), wk = 0.0138889 k( 31) = ( 0.1767342 0.1767342 0.1767342), wk = 0.0370370 k( 32) = ( 0.1767342 0.1767342 0.3534684), wk = 0.1111111 k( 33) = ( 0.1767342 0.1767342 -0.5302026), wk = 0.0555556 k( 34) = ( 0.1767342 0.3534684 0.3534684), wk = 0.1111111 k( 35) = ( 0.1767342 0.3534684 -0.5302026), wk = 0.1111111 k( 36) = ( 0.1767342 -0.5302026 -0.5302026), wk = 0.0277778 k( 37) = ( 0.3534684 0.3534684 0.3534684), wk = 0.0370370 k( 38) = ( 0.3534684 0.3534684 -0.5302026), wk = 0.0555556 k( 39) = ( 0.3534684 -0.5302026 -0.5302026), wk = 0.0277778 k( 40) = ( -0.5302026 -0.5302026 -0.5302026), 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: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 2897, 28) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.68 Mb ( 89775) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.95 Mb ( 2897, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035205 Check: negative starting charge=(component2): -0.028867 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.603E-02 2.954E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 1383.3 secs per-process dynamical memory: 106.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.7 negative rho (up, down): 3.305E-02 3.111E-02 Magnetic moment per site: atom: 1 charge: 7.4752 magn: 0.1995 constr: 0.0000 atom: 2 charge: 12.9430 magn: 4.9338 constr: 0.0000 atom: 3 charge: 5.5676 magn: 0.9662 constr: 0.0000 atom: 4 charge: 5.5676 magn: 0.9662 constr: 0.0000 atom: 5 charge: 5.5676 magn: 0.9662 constr: 0.0000 total cpu time spent up to now is 1391.0 secs total energy = -462.35895027 Ry Harris-Foulkes estimate = -465.28317881 Ry estimated scf accuracy < 5.52323165 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.79 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.323E-02 3.164E-02 Magnetic moment per site: atom: 1 charge: 7.4945 magn: 0.1622 constr: 0.0000 atom: 2 charge: 13.9138 magn: 3.9876 constr: 0.0000 atom: 3 charge: 5.2109 magn: 0.8911 constr: 0.0000 atom: 4 charge: 5.2109 magn: 0.8911 constr: 0.0000 atom: 5 charge: 5.2109 magn: 0.8911 constr: 0.0000 total cpu time spent up to now is 1397.1 secs total energy = -462.51306080 Ry Harris-Foulkes estimate = -471.78918037 Ry estimated scf accuracy < 29.68909507 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.367E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.5308 magn: 0.0048 constr: 0.0000 atom: 2 charge: 13.7855 magn: 2.9227 constr: 0.0000 atom: 3 charge: 5.1374 magn: 0.4160 constr: 0.0000 atom: 4 charge: 5.1374 magn: 0.4160 constr: 0.0000 atom: 5 charge: 5.1374 magn: 0.4160 constr: 0.0000 total cpu time spent up to now is 1403.0 secs total energy = -465.14230580 Ry Harris-Foulkes estimate = -465.15072267 Ry estimated scf accuracy < 0.24157325 Ry total magnetization = 3.89 Bohr mag/cell absolute magnetization = 4.14 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.7 negative rho (up, down): 3.348E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.4819 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.9422 magn: 2.3976 constr: 0.0000 atom: 3 charge: 5.1642 magn: 0.3392 constr: 0.0000 atom: 4 charge: 5.1642 magn: 0.3392 constr: 0.0000 atom: 5 charge: 5.1642 magn: 0.3392 constr: 0.0000 total cpu time spent up to now is 1408.9 secs total energy = -465.14202075 Ry Harris-Foulkes estimate = -465.29632198 Ry estimated scf accuracy < 0.87612751 Ry total magnetization = 3.25 Bohr mag/cell absolute magnetization = 3.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.0 negative rho (up, down): 3.340E-02 3.333E-02 Magnetic moment per site: atom: 1 charge: 7.4771 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.8817 magn: 2.1633 constr: 0.0000 atom: 3 charge: 5.1866 magn: 0.2226 constr: 0.0000 atom: 4 charge: 5.1866 magn: 0.2226 constr: 0.0000 atom: 5 charge: 5.1866 magn: 0.2226 constr: 0.0000 total cpu time spent up to now is 1414.6 secs total energy = -465.22720705 Ry Harris-Foulkes estimate = -465.24445941 Ry estimated scf accuracy < 0.05988884 Ry total magnetization = 3.08 Bohr mag/cell absolute magnetization = 3.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 negative rho (up, down): 3.334E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4731 magn: -0.0026 constr: 0.0000 atom: 2 charge: 13.9437 magn: 1.8682 constr: 0.0000 atom: 3 charge: 5.1725 magn: 0.1633 constr: 0.0000 atom: 4 charge: 5.1725 magn: 0.1633 constr: 0.0000 atom: 5 charge: 5.1725 magn: 0.1633 constr: 0.0000 total cpu time spent up to now is 1420.3 secs total energy = -465.23198756 Ry Harris-Foulkes estimate = -465.24967347 Ry estimated scf accuracy < 0.09934087 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.6 negative rho (up, down): 3.335E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0057 constr: 0.0000 atom: 2 charge: 13.9340 magn: 1.7866 constr: 0.0000 atom: 3 charge: 5.1719 magn: 0.1556 constr: 0.0000 atom: 4 charge: 5.1719 magn: 0.1556 constr: 0.0000 atom: 5 charge: 5.1719 magn: 0.1556 constr: 0.0000 total cpu time spent up to now is 1425.9 secs total energy = -465.24415324 Ry Harris-Foulkes estimate = -465.24559489 Ry estimated scf accuracy < 0.00877675 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.4 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4795 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9332 magn: 1.7354 constr: 0.0000 atom: 3 charge: 5.1719 magn: 0.1532 constr: 0.0000 atom: 4 charge: 5.1719 magn: 0.1532 constr: 0.0000 atom: 5 charge: 5.1719 magn: 0.1532 constr: 0.0000 total cpu time spent up to now is 1431.5 secs total energy = -465.24509341 Ry Harris-Foulkes estimate = -465.24508312 Ry estimated scf accuracy < 0.00007847 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.3 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9335 magn: 1.7224 constr: 0.0000 atom: 3 charge: 5.1720 magn: 0.1553 constr: 0.0000 atom: 4 charge: 5.1720 magn: 0.1553 constr: 0.0000 atom: 5 charge: 5.1720 magn: 0.1553 constr: 0.0000 total cpu time spent up to now is 1437.5 secs total energy = -465.24519316 Ry Harris-Foulkes estimate = -465.24518194 Ry estimated scf accuracy < 0.00012056 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9355 magn: 1.7145 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1558 constr: 0.0000 total cpu time spent up to now is 1443.0 secs total energy = -465.24517023 Ry Harris-Foulkes estimate = -465.24519926 Ry estimated scf accuracy < 0.00020385 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 1.5 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7135 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1566 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1566 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1566 constr: 0.0000 total cpu time spent up to now is 1448.6 secs total energy = -465.24518385 Ry Harris-Foulkes estimate = -465.24518379 Ry estimated scf accuracy < 0.00000195 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 2.1 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1454.3 secs total energy = -465.24518402 Ry Harris-Foulkes estimate = -465.24518405 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1460.1 secs total energy = -465.24518413 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-11, avg # of iterations = 2.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1465.7 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 2.5E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-12, avg # of iterations = 2.5 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1471.5 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 1.2E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-13, avg # of iterations = 2.3 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1477.3 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 3.6E-12 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 1482.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.2033 -49.5399 -49.5399 -49.5399 -21.2967 -7.6462 -5.9486 -5.9486 -3.3641 -3.3641 -3.3641 6.4668 6.4668 6.4668 7.7257 7.7257 7.7257 8.9712 8.9712 9.2731 9.2731 9.2731 10.0943 10.0943 10.0943 16.4309 16.4309 17.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 2849 PWs) bands (ev): -86.2033 -49.5401 -49.5399 -49.5399 -21.2862 -7.6364 -6.0671 -5.9357 -3.3404 -3.3404 -3.1727 5.8184 6.4439 6.4439 7.4459 7.4459 7.7324 8.7277 8.9518 9.0413 9.4284 9.4284 10.1186 10.1186 10.5974 16.9322 16.9482 18.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 2846 PWs) bands (ev): -86.2033 -49.5404 -49.5398 -49.5398 -21.2650 -7.6590 -6.1936 -5.9095 -3.2920 -3.2920 -2.8568 4.8808 6.4263 6.4263 6.9730 6.9730 7.7459 8.1719 8.5723 8.9820 9.5201 9.5201 10.2907 10.2907 11.3668 17.9850 18.1209 20.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2294 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 2826 PWs) bands (ev): -86.2034 -49.5406 -49.5398 -49.5398 -21.2544 -7.6923 -6.2092 -5.8962 -3.2674 -3.2674 -2.7245 4.5028 6.4659 6.4659 6.7182 6.7182 7.7526 7.9036 8.3773 8.9811 9.5132 9.5132 10.4082 10.4082 11.6707 18.5229 18.8465 19.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 2843 PWs) bands (ev): -86.2033 -49.5401 -49.5400 -49.5398 -21.2761 -7.5945 -6.1390 -5.9722 -3.3167 -3.2481 -3.1132 5.7105 5.8933 6.4225 7.0255 7.2713 7.6678 8.6627 8.9447 9.3561 9.3629 9.5905 9.9677 10.0966 11.2268 17.3114 17.4352 18.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4947 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 2833 PWs) bands (ev): -86.2034 -49.5404 -49.5400 -49.5398 -21.2558 -7.5436 -6.2840 -5.9551 -3.2684 -3.2074 -2.9065 4.8537 5.8117 6.3969 6.4059 6.8742 7.6414 8.3915 8.8301 9.0424 9.6973 9.8479 10.1435 10.2091 12.0021 18.2025 18.6046 19.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 2836 PWs) bands (ev): -86.2034 -49.5406 -49.5399 -49.5397 -21.2456 -7.5409 -6.3138 -5.9447 -3.2439 -3.2010 -2.8115 4.4773 5.8782 6.0598 6.4495 6.6363 7.6390 8.3074 8.7215 8.8857 9.6824 9.9493 10.3190 10.3340 12.2990 18.7565 19.3266 20.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 2844 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5397 -21.2372 -7.2802 -6.4632 -6.0588 -3.2204 -3.0761 -2.9802 4.6678 5.0434 5.6242 6.3781 6.6385 7.5114 8.5182 8.9269 9.6500 9.9652 10.0248 10.0990 10.0991 13.0099 18.7505 19.8482 19.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 2836 PWs) bands (ev): -86.2034 -49.5405 -49.5403 -49.5397 -21.2279 -7.1319 -6.5115 -6.1613 -3.1959 -3.0731 -2.9563 4.3619 4.9570 5.3076 6.4085 6.4690 7.4705 8.7318 8.8238 9.6290 9.9703 10.1304 10.1648 10.3010 13.4253 19.2661 19.6975 20.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 2832 PWs) bands (ev): -86.2034 -49.5405 -49.5405 -49.5396 -21.2190 -6.6055 -6.6055 -6.6009 -3.1715 -3.0109 -3.0109 4.1679 4.7002 5.0205 6.3839 6.3839 7.4068 8.9296 8.9296 9.7697 10.0980 10.0980 10.1567 10.4519 13.9243 19.4054 19.5609 21.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 2839 PWs) bands (ev): -86.2033 -49.5400 -49.5400 -49.5400 -21.2664 -7.5340 -6.0986 -6.0986 -3.2818 -3.2818 -3.0179 5.5887 5.8953 5.8953 6.9568 6.9568 7.2558 9.0280 9.0280 9.4091 9.4866 9.4866 9.5643 11.1964 11.1964 17.7122 17.7122 19.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 2845 PWs) bands (ev): -86.2034 -49.5404 -49.5400 -49.5399 -21.2469 -7.4302 -6.2943 -6.0135 -3.3543 -3.1629 -2.9179 4.8325 5.7232 5.9083 6.3865 6.5138 7.1197 8.9174 8.9182 9.2772 9.5220 9.8976 10.0930 11.0997 12.1849 18.4753 18.7344 19.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7412 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 2856 PWs) bands (ev): -86.2034 -49.5405 -49.5399 -49.5399 -21.2370 -7.3939 -6.3593 -5.9685 -3.3935 -3.0723 -2.9176 4.4570 5.8988 5.9146 5.9254 6.3297 7.1289 8.8261 8.9115 9.0881 9.5159 10.1669 10.4007 10.9997 12.5394 19.0370 19.2589 20.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8784 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 2835 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5399 -21.2289 -7.1660 -6.3846 -6.0879 -3.3794 -3.2059 -2.9608 4.6645 5.0474 5.6580 6.0009 6.4133 6.6503 9.0015 9.3261 9.7056 9.8619 9.9058 10.1353 11.4741 12.9979 18.9630 19.4976 19.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 2840 PWs) bands (ev): -86.2034 -49.5405 -49.5403 -49.5399 -21.2199 -7.0008 -6.4591 -6.1235 -3.4148 -3.1055 -3.0837 4.3486 4.9677 5.4496 6.0237 6.2366 6.5952 9.1945 9.2054 9.7321 9.9041 10.1198 10.3741 11.4610 13.4295 19.4704 19.4978 19.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1093 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 2868 PWs) bands (ev): -86.2035 -49.5404 -49.5404 -49.5398 -21.2113 -6.5128 -6.5128 -6.4999 -3.3281 -3.1831 -3.1831 4.1469 4.7032 5.2527 6.2179 6.2179 6.2649 9.3345 9.3345 9.8736 10.1517 10.1517 10.4746 11.4658 13.9268 19.1141 19.8718 20.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1046 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 2839 PWs) bands (ev): -86.2035 -49.5402 -49.5402 -49.5402 -21.2122 -6.8853 -6.2073 -6.2073 -3.4845 -3.4845 -3.1139 4.5375 5.0563 5.0563 5.8077 6.0963 6.0963 9.7941 9.7941 9.8095 10.0198 10.0198 10.1974 12.9604 12.9604 19.0765 19.1551 19.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 2852 PWs) bands (ev): -86.2035 -49.5404 -49.5402 -49.5402 -21.2038 -6.6636 -6.3521 -6.1049 -3.6369 -3.4040 -3.3123 4.2232 4.9376 5.0612 5.6692 5.9737 6.1105 9.8947 9.8977 9.9975 10.0412 10.1601 10.4318 12.9313 13.5465 18.9745 19.0399 19.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 2860 PWs) bands (ev): -86.2035 -49.5404 -49.5404 -49.5402 -21.1958 -6.2981 -6.2981 -6.2846 -3.6188 -3.5515 -3.5515 3.9901 4.7094 5.0292 5.6795 5.9723 5.9723 10.0628 10.0628 10.1145 10.2959 10.2959 10.5210 13.1907 13.9318 18.5489 18.8046 18.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 2872 PWs) bands (ev): -86.2035 -49.5403 -49.5403 -49.5403 -21.1880 -6.1693 -6.1693 -6.1693 -3.7546 -3.7546 -3.7546 3.7638 4.7125 4.7125 5.8745 5.8745 5.8745 10.2537 10.2537 10.2537 10.5446 10.5446 10.5446 13.9344 13.9344 18.2518 18.2518 18.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7717 -47.2129 -47.2129 -47.2129 -21.2844 -7.3797 -5.6249 -5.6249 -3.3476 -3.3476 -3.3476 6.6618 6.6618 6.6618 9.6342 9.6342 9.6342 9.6399 9.6399 9.6399 10.3861 10.3861 10.3861 10.9719 10.9719 16.5096 16.5096 17.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1767 ( 2849 PWs) bands (ev): -83.7717 -47.2131 -47.2128 -47.2128 -21.2740 -7.3754 -5.7608 -5.6115 -3.3243 -3.3243 -3.1376 6.2363 6.6592 6.6592 8.7736 8.7736 9.3674 9.4743 9.6457 10.0043 10.0043 10.7813 10.7813 10.9766 11.9267 17.0112 17.0480 18.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9009 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 2846 PWs) bands (ev): -83.7718 -47.2136 -47.2127 -47.2127 -21.2532 -7.4108 -5.9028 -5.5844 -3.2769 -3.2769 -2.8035 5.5272 6.6574 6.6574 8.0881 8.0881 8.5754 8.8990 9.6688 9.8704 9.8704 10.9822 11.4156 11.4156 12.8240 18.1205 18.2093 19.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5302 ( 2826 PWs) bands (ev): -83.7718 -47.2139 -47.2127 -47.2127 -21.2427 -7.4508 -5.9217 -5.5707 -3.2528 -3.2528 -2.6673 5.2254 6.6596 6.6596 7.8270 7.8270 8.2167 8.6922 9.6804 9.7948 9.7948 10.9841 11.6658 11.6658 13.1490 18.6751 18.9518 19.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.1767 ( 2843 PWs) bands (ev): -83.7718 -47.2131 -47.2131 -47.2128 -21.2641 -7.3365 -5.8436 -5.6541 -3.3011 -3.2108 -3.0831 6.0290 6.4379 6.6741 8.0561 8.5065 9.1593 9.2743 9.5624 9.8469 10.6531 10.6904 10.7722 11.4465 12.4505 17.4162 17.5219 19.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9972 0.9906 0.1240 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767 0.3535 ( 2833 PWs) bands (ev): -83.7718 -47.2136 -47.2130 -47.2127 -21.2441 -7.2942 -6.0055 -5.6364 -3.2540 -3.1741 -2.8565 5.4293 6.3322 6.7142 7.2184 7.9525 8.8138 8.9252 9.4202 9.6686 10.6328 11.2444 11.3650 11.5556 13.3224 18.3288 18.6974 19.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.4583 0.2323 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1767-0.5302 ( 2836 PWs) bands (ev): -83.7718 -47.2138 -47.2129 -47.2127 -21.2340 -7.2970 -6.0390 -5.6252 -3.2300 -3.1717 -2.7545 5.1459 6.3492 6.7439 6.8342 7.7018 8.6703 8.8513 9.3396 9.5194 10.6004 11.5341 11.5713 11.6137 13.6554 18.9018 19.4330 19.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0356 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535 0.3535 ( 2844 PWs) bands (ev): -83.7718 -47.2135 -47.2135 -47.2126 -21.2258 -7.0282 -6.2041 -5.7513 -3.2075 -3.0181 -2.9339 5.0992 5.9107 6.3294 6.8679 7.6500 8.3096 8.9198 9.3089 10.4195 11.2520 11.2782 11.2865 11.7894 14.2873 18.8608 19.9342 19.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4427 0.3895 0.3732 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3535-0.5302 ( 2836 PWs) bands (ev): -83.7719 -47.2137 -47.2134 -47.2126 -21.2166 -6.8797 -6.2570 -5.8618 -3.1838 -3.0202 -2.8967 4.8639 5.8126 5.9739 6.9969 7.4562 8.0743 9.0748 9.2209 10.5278 11.2483 11.4406 11.5282 11.8350 14.7065 19.3945 19.7502 20.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4502 0.1305 0.0571 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5302-0.5302 ( 2832 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2125 -21.2078 -6.3593 -6.3593 -6.3037 -3.1603 -2.9482 -2.9482 4.6310 5.6496 5.6578 7.3357 7.3357 7.5540 9.2700 9.2700 10.8486 11.4684 11.4929 11.4929 11.8924 15.1978 19.4499 19.6777 21.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.1022 0.0814 0.0814 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.1767 ( 2839 PWs) bands (ev): -83.7718 -47.2130 -47.2130 -47.2130 -21.2545 -7.2780 -5.7988 -5.7988 -3.2486 -3.2486 -2.9886 5.8397 6.4474 6.4474 7.9988 7.9988 8.2227 9.7055 9.7055 9.9387 10.6234 10.7734 10.7734 12.4367 12.4367 17.8098 17.8098 19.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767 0.3535 ( 2845 PWs) bands (ev): -83.7718 -47.2135 -47.2129 -47.2129 -21.2353 -7.1800 -6.0177 -5.7037 -3.3310 -3.1223 -2.8760 5.3364 6.2724 6.4734 7.1532 7.4288 8.1023 9.5465 9.5512 9.8362 10.7600 11.2209 11.3235 12.3882 13.4962 18.5930 18.8204 19.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5070 0.3030 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.1767-0.5302 ( 2856 PWs) bands (ev): -83.7718 -47.2138 -47.2129 -47.2129 -21.2256 -7.1477 -6.0895 -5.6528 -3.3760 -3.0397 -2.8621 5.0720 6.3308 6.4926 6.6761 7.2158 8.1396 9.4196 9.5120 9.6697 10.7745 11.4949 11.6329 12.3368 13.8782 19.1730 19.3390 20.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.0798 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535 0.3535 ( 2835 PWs) bands (ev): -83.7719 -47.2135 -47.2134 -47.2129 -21.2176 -6.9132 -6.1189 -5.7861 -3.3566 -3.1536 -2.9188 5.0266 5.9183 6.3659 6.5967 7.3330 7.4892 9.5239 9.7624 10.4240 11.2177 11.3340 11.3429 12.8321 14.2777 19.0574 19.5785 19.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5135 0.2841 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767 0.3535-0.5302 ( 2840 PWs) bands (ev): -83.7719 -47.2137 -47.2134 -47.2128 -21.2087 -6.7461 -6.2004 -5.8233 -3.3934 -3.0500 -3.0400 4.7885 5.8218 6.1477 6.5945 7.1218 7.4586 9.6493 9.6553 10.5479 11.2952 11.4679 11.5859 12.8544 14.7116 19.5316 19.6053 19.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3562 0.1027 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1767-0.5302-0.5302 ( 2868 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2128 -21.2002 -6.2599 -6.2599 -6.2042 -3.3127 -3.1256 -3.1256 4.5452 5.6534 5.9292 6.7853 7.1083 7.1083 9.7453 9.7453 10.8731 11.5393 11.5535 11.5535 12.9031 15.1995 19.1643 19.9753 20.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.0508 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535 0.3535 ( 2839 PWs) bands (ev): -83.7719 -47.2134 -47.2134 -47.2134 -21.2011 -6.6287 -5.9232 -5.9232 -3.4489 -3.4489 -3.0707 4.7323 5.9352 5.9352 6.5491 6.9431 6.9431 10.2096 10.2096 10.5902 11.3836 11.4978 11.4978 14.2468 14.2468 19.1458 19.2334 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2038 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535 0.3535-0.5302 ( 2852 PWs) bands (ev): -83.7719 -47.2136 -47.2133 -47.2133 -21.1928 -6.3997 -6.0839 -5.8070 -3.6143 -3.3584 -3.2712 4.4751 5.7970 5.9446 6.4264 6.8006 6.9638 10.2935 10.4427 10.6766 11.5318 11.5804 11.6724 14.2226 14.8266 19.0474 19.1208 19.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3535-0.5302-0.5302 ( 2860 PWs) bands (ev): -83.7719 -47.2136 -47.2136 -47.2133 -21.1848 -6.0251 -6.0251 -5.9927 -3.5965 -3.5111 -3.5111 4.2115 5.6611 5.8997 6.4485 6.8089 6.8089 10.5683 10.5683 10.9233 11.6977 11.6977 11.7034 14.4806 15.2030 18.6103 18.8828 18.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9411 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5302-0.5302-0.5302 ( 2872 PWs) bands (ev): -83.7720 -47.2135 -47.2135 -47.2135 -21.1771 -5.8798 -5.8798 -5.8798 -3.7295 -3.7295 -3.7295 3.9462 5.6649 5.6649 6.6969 6.6969 6.6969 10.9488 10.9488 10.9488 11.7989 11.7989 11.7989 15.2047 15.2047 18.3110 18.3110 18.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.9239 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2242 ev ! total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 3.7E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -255.43947511 Ry hartree contribution = 153.70889619 Ry xc contribution = -72.12559474 Ry ewald contribution = -291.37843810 Ry smearing contrib. (-TS) = -0.01057237 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.50 -0.00000337 0.00000000 0.00000000 -0.50 0.00 0.00 0.00000000 -0.00000337 0.00000000 0.00 -0.50 0.00 0.00000000 0.00000000 -0.00000337 0.00 0.00 -0.50 kinetic stress (kbar) 28965.44 0.00 0.00 0.00 28965.44 0.00 0.00 0.00 28965.44 local stress (kbar) -14757.52 -0.00 -0.00 -0.00 -14757.52 -0.00 -0.00 -0.00 -14757.52 nonloc. stress (kbar) 12907.31 0.00 0.00 0.00 12907.31 0.00 0.00 0.00 12907.31 hartree stress (kbar) 20808.66 -0.00 0.00 -0.00 20808.66 0.00 0.00 0.00 20808.66 exc-cor stress (kbar) -3179.99 -0.00 0.00 -0.00 -3179.99 0.00 0.00 0.00 -3179.99 corecor stress (kbar) -5298.43 -0.00 -0.00 -0.00 -5298.43 -0.00 -0.00 -0.00 -5298.43 ewald stress (kbar) -39445.97 0.00 0.00 0.00 -39445.97 0.00 0.00 0.00 -39445.97 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 17.67s CPU 17.92s WALL ( 2 calls) electrons : 1152.93s CPU 1162.52s WALL ( 6 calls) update_pot : 40.97s CPU 41.25s WALL ( 4 calls) forces : 80.69s CPU 81.06s WALL ( 6 calls) stress : 191.74s CPU 192.77s WALL ( 6 calls) Called by init_run: wfcinit : 1.18s CPU 1.20s WALL ( 2 calls) potinit : 2.90s CPU 2.95s WALL ( 2 calls) Called by electrons: c_bands : 212.79s CPU 214.38s WALL ( 162 calls) sum_band : 451.07s CPU 454.41s WALL ( 162 calls) v_of_rho : 70.00s CPU 71.15s WALL ( 168 calls) v_h : 2.57s CPU 2.59s WALL ( 168 calls) v_xc : 71.89s CPU 73.08s WALL ( 180 calls) newd : 414.69s CPU 417.39s WALL ( 168 calls) mix_rho : 12.61s CPU 12.74s WALL ( 162 calls) Called by c_bands: init_us_2 : 5.13s CPU 5.16s WALL ( 1690 calls) cegterg : 191.90s CPU 193.13s WALL ( 810 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.07s WALL ( 810 calls) addusdens : 386.94s CPU 389.96s WALL ( 162 calls) Called by *egterg: h_psi : 155.04s CPU 155.97s WALL ( 2576 calls) s_psi : 7.57s CPU 7.50s WALL ( 2576 calls) g_psi : 1.17s CPU 1.20s WALL ( 1756 calls) cdiaghg : 3.42s CPU 3.45s WALL ( 2546 calls) cegterg:over : 7.15s CPU 7.19s WALL ( 1756 calls) cegterg:upda : 5.36s CPU 5.43s WALL ( 1756 calls) cegterg:last : 3.12s CPU 3.07s WALL ( 842 calls) Called by h_psi: h_psi:vloc : 139.27s CPU 140.04s WALL ( 2576 calls) h_psi:vnl : 14.73s CPU 14.86s WALL ( 2576 calls) add_vuspsi : 7.70s CPU 7.70s WALL ( 2576 calls) General routines calbec : 10.07s CPU 10.23s WALL ( 3446 calls) fft : 39.38s CPU 39.88s WALL ( 5412 calls) ffts : 0.90s CPU 0.89s WALL ( 660 calls) fftw : 139.56s CPU 140.58s WALL ( 132260 calls) interpolate : 6.90s CPU 6.93s WALL ( 660 calls) Parallel routines fft_scatter : 22.75s CPU 22.71s WALL ( 138332 calls) PWSCF : 24m55.11s CPU 25m11.54s WALL This run was terminated on: 18:55: 7 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915437 resources: utime ~12014s, stime ~47s, Rss ~179716, inblocks ~540880, outblocks ~295410 ; . 69 aiida/nodes/79/ea/4bbc-f130-4e39-81ad-6da8bccd8d4b/path/data-file.xml 7e54e0e910ad781abb4cbd27a95a7a5e 62d5eddfc1c58eda3a1eee7d58ac56aa90963671 ? ? ;
T T F F None free 7.558904531542573E+000 7.558904531542573E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.128317604563575E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.128317604563575E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.128317604563575E+000 1.060405126548140E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.060405126548140E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.060405126548140E+000 5 3 Co 5.893319500000000E+001 co_pbesol_v1.2.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2897 F 89775 22743 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 2 F 38 28 4.500000000000000E+001 4.124831991129126E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.767341877580233E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.534683755160467E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.302025632740699E-001 1.388888888888888E-002 0.000000000000000E+000 1.767341877580233E-001 1.767341877580233E-001 5.555555555555554E-002 0.000000000000000E+000 1.767341877580233E-001 3.534683755160467E-001 1.111111111111111E-001 0.000000000000000E+000 1.767341877580233E-001 -5.302025632740699E-001 5.555555555555554E-002 0.000000000000000E+000 3.534683755160467E-001 3.534683755160467E-001 5.555555555555554E-002 0.000000000000000E+000 3.534683755160467E-001 -5.302025632740699E-001 5.555555555555554E-002 0.000000000000000E+000 -5.302025632740699E-001 -5.302025632740699E-001 1.388888888888888E-002 1.767341877580233E-001 1.767341877580233E-001 1.767341877580233E-001 3.703703703703703E-002 1.767341877580233E-001 1.767341877580233E-001 3.534683755160467E-001 1.111111111111111E-001 1.767341877580233E-001 1.767341877580233E-001 -5.302025632740699E-001 5.555555555555554E-002 1.767341877580233E-001 3.534683755160467E-001 3.534683755160467E-001 1.111111111111111E-001 1.767341877580233E-001 3.534683755160467E-001 -5.302025632740699E-001 1.111111111111111E-001 1.767341877580233E-001 -5.302025632740699E-001 -5.302025632740699E-001 2.777777777777777E-002 3.534683755160467E-001 3.534683755160467E-001 3.534683755160467E-001 3.703703703703703E-002 3.534683755160467E-001 3.534683755160467E-001 -5.302025632740699E-001 5.555555555555554E-002 3.534683755160467E-001 -5.302025632740699E-001 -5.302025632740699E-001 2.777777777777777E-002 -5.302025632740699E-001 -5.302025632740699E-001 -5.302025632740699E-001 4.629629629629629E-003 2897 2897 2849 2846 2826 2843 2833 2836 2844 2836 2832 2839 2845 2856 2835 2840 2868 2839 2852 2860 2872 ; . 70 aiida/nodes/83/ . . ? ? . . 71 aiida/nodes/83/7b/ . . ? ? . . 72 aiida/nodes/83/7b/ad9c-5dde-4039-a95f-f7ea1f328638/ . . ? ? . . 73 aiida/nodes/83/7b/ad9c-5dde-4039-a95f-f7ea1f328638/path/ . . ? ? . . 74 aiida/nodes/93/ . . ? ? . . 75 aiida/nodes/93/99/ . . ? ? . . 76 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/ . . ? ? . . 77 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/path/ . . ? ? . . 78 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/ . . ? ? . . 79 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/.aiida/ . . ? ? . . 80 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/.aiida/calcinfo.json 4a7bc6ec0cbc2f521ecedb013f1c0a8b badfc8684a865343929460a5924f59247bab5529 ? ? '{"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/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/path/co_pbesol_v1.2.uspp.F.UPF", "./pseudo/co_pbesol_v1.2.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "9399a129-049c-4780-8b74-805e8f984a57"}' . 81 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/.aiida/job_tmpl.json 21eda376355cd2a309dc6bbbd4fbe94a 2b22046cace781b13004b00be1c134f75139c480 ? ? '{"import_sys_environment": true, "join_files": null, "prepend_text": "", "stderr_name": null, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "argv": ["aprun", "-n", "8", "/project/s337/espresso-svn-nicolas/bin/pw.x", "-nk", "8", "-in", "aiida.in"], "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "stdout_name": "aiida.out", "max_wallclock_seconds": 1800, "custom_scheduler_commands": "#SBATCH --account=ch3", "job_resource": {"num_machines": 1, "num_mpiprocs_per_machine": 8}, "rerunnable": false, "job_name": "aiida-35029", "stdin_name": null}' . 82 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/_aiidasubmit.sh 7609f38049bb8215d160cffbc57b4635 e060b92412bd37ac9c5c894f3d4066aea665b098 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35029" #SBATCH --get-user-env #SBATCH --output=_scheduler-stdout.txt #SBATCH --error=_scheduler-stderr.txt #SBATCH --nodes=1 #SBATCH --ntasks-per-node=8 #SBATCH --time=00:30:00 #SBATCH --account=ch3 'aprun' '-n' '8' '/project/s337/espresso-svn-nicolas/bin/pw.x' '-nk' '8' '-in' 'aiida.in' > 'aiida.out' ; . 83 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/aiida.in 366b07012df87f1f2f0c8f90bbd0812b 68dbc3e477a466bd8ec52bbd23a8c86a94df1f6d ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 5.0000000000d-01 starting_magnetization(2) = 5.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Co 58.933195 co_pbesol_v1.2.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 -0.0000000000 0.0000000000 Co 1.8860716060 1.8860716060 1.8860716060 O 1.8860716060 1.8860716060 0.0000000000 O 1.8860716060 -0.0000000000 1.8860716060 O 0.0000000000 1.8860716060 1.8860716060 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7721432119 0.0000000000 0.0000000000 0.0000000000 3.7721432119 0.0000000000 0.0000000000 0.0000000000 3.7721432119 ; . 84 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/out/ . . ? ? . . 85 aiida/nodes/93/99/a129-049c-4780-8b74-805e8f984a57/raw_input/pseudo/ . . ? ? . . 86 aiida/nodes/94/ . . ? ? . . 87 aiida/nodes/94/91/ . . ? ? . . 88 aiida/nodes/94/91/5afd-7030-49a5-9ce8-12ce65dd4a4f/ . . ? ? . . 89 aiida/nodes/94/91/5afd-7030-49a5-9ce8-12ce65dd4a4f/path/ . . ? ? . . 90 aiida/nodes/98/ . . ? ? . . 91 aiida/nodes/98/34/ . . ? ? . . 92 aiida/nodes/98/34/d473-21b2-434d-9f2d-cee905b526dc/ . . ? ? . . 93 aiida/nodes/98/34/d473-21b2-434d-9f2d-cee905b526dc/path/ . . ? ? . . 94 aiida/nodes/a3/ . . ? ? . . 95 aiida/nodes/a3/da/ . . ? ? . . 96 aiida/nodes/a3/da/6b8c-6ab5-4731-8748-91e09332d65f/ . . ? ? . . 97 aiida/nodes/a3/da/6b8c-6ab5-4731-8748-91e09332d65f/path/ . . ? ? . . 98 aiida/nodes/a3/da/6b8c-6ab5-4731-8748-91e09332d65f/path/kpoints.npy 04c84a35144afde749c8e8377a3fae02 dd6717f653ad02faf137772d5767f720c815d51c ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAS2t+eVKZs/BLa3 55Upmz8EtrfnlSmbPwS2t+eVKZs/BLa355Upmz8EtrfnlSmbPwS2t+eVKas/BLa355Upqz8Etrfn lSmrP4TIyW0wX7S/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEtrfnlSmbPwS2t+eV KZs/BLa355Upmz8EtrfnlSmrPwS2t+eVKas/hMjJbTBftL8EtrfnlSmbPwS2t+eVKZs/BLa355Up mz8EtrfnlSmrPwS2t+eVKas/hMjJbTBftL8EtrfnlSmrPwS2t+eVKas/hMjJbTBftL+EyMltMF+0 vwAAAAAAAAAABLa355Upmz8EtrfnlSmrP4TIyW0wX7S/BLa355Upmz8EtrfnlSmrP4TIyW0wX7S/ BLa355Upqz+EyMltMF+0v4TIyW0wX7S/BLa355Upmz8EtrfnlSmrP4TIyW0wX7S/BLa355Upqz+E yMltMF+0v4TIyW0wX7S/BLa355Upqz+EyMltMF+0v4TIyW0wX7S/hMjJbTBftL8= ; base64 99 aiida/nodes/a3/da/6b8c-6ab5-4731-8748-91e09332d65f/path/weights.npy 25385023346e5caf45e92181922d9948 05038add8388d9454937e6c04a0fb9b74cd1a9b1 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIwLCksIH0gICAgICAgICAgIApoL6G9hPZyPxrHcRzHcZw/GsdxHMdxnD8Xx3Ecx3GMPxrH cRzHcaw/HMdxHMdxvD8ax3Ecx3GsPxrHcRzHcaw/GsdxHMdxrD8Xx3Ecx3GMP2cvob2E9qI/HMdx HMdxvD8ax3Ecx3GsPxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9qI/GsdxHMdxrD8ax3Ec x3GcP2gvob2E9nI/ ; base64 100 aiida/nodes/a8/ . . ? ? . . 101 aiida/nodes/a8/14/ . . ? ? . . 102 aiida/nodes/a8/14/7f2d-dca1-43f1-892b-f0228a269e80/ . . ? ? . . 103 aiida/nodes/a8/14/7f2d-dca1-43f1-892b-f0228a269e80/path/ . . ? ? . . 104 aiida/nodes/a9/ . . ? ? . . 105 aiida/nodes/a9/b6/ . . ? ? . . 106 aiida/nodes/a9/b6/b043-4570-46f6-afdd-e74b4d5fe0c1/ . . ? ? . . 107 aiida/nodes/a9/b6/b043-4570-46f6-afdd-e74b4d5fe0c1/path/ . . ? ? . . 108 aiida/nodes/ae/ . . ? ? . . 109 aiida/nodes/ae/9e/ . . ? ? . . 110 aiida/nodes/ae/9e/25a0-d53b-4802-a4d0-ffcb0cc38960/ . . ? ? . . 111 aiida/nodes/ae/9e/25a0-d53b-4802-a4d0-ffcb0cc38960/path/ . . ? ? . . 112 aiida/nodes/b0/ . . ? ? . . 113 aiida/nodes/b0/18/ . . ? ? . . 114 aiida/nodes/b0/18/c449-3485-4a57-a15e-4c1a6446eac3/ . . ? ? . . 115 aiida/nodes/b0/18/c449-3485-4a57-a15e-4c1a6446eac3/path/ . . ? ? . . 116 aiida/nodes/b0/18/c449-3485-4a57-a15e-4c1a6446eac3/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 117 aiida/nodes/b0/18/c449-3485-4a57-a15e-4c1a6446eac3/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 118 aiida/nodes/b0/18/c449-3485-4a57-a15e-4c1a6446eac3/path/aiida.out bd91540870c62e1879ac87c0d46c8217 0f59e40f68af95229b32bf754ad0d169d77c76f6 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 1:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2425 973 293 89775 22743 3791 Generating pointlists ... new r_m : 0.2062 (alat units) 1.4702 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.4702 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.0792 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.1283 a.u. unit-cell volume = 362.2106 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.128318 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 Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Co 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: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 2897, 28) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.68 Mb ( 89775) G-vector shells 0.68 Mb ( 89775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.95 Mb ( 2897, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035205 Check: negative starting charge=(component2): -0.028867 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.603E-02 2.954E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 81.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 negative rho (up, down): 3.319E-02 3.130E-02 Magnetic moment per site: atom: 1 charge: 7.4776 magn: 0.1994 constr: 0.0000 atom: 2 charge: 12.9427 magn: 4.9425 constr: 0.0000 atom: 3 charge: 5.5694 magn: 0.9640 constr: 0.0000 atom: 4 charge: 5.5694 magn: 0.9640 constr: 0.0000 atom: 5 charge: 5.5694 magn: 0.9640 constr: 0.0000 total cpu time spent up to now is 17.1 secs total energy = -462.33582671 Ry Harris-Foulkes estimate = -465.27823494 Ry estimated scf accuracy < 5.54260082 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.80 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.331E-02 3.177E-02 Magnetic moment per site: atom: 1 charge: 7.4958 magn: 0.1621 constr: 0.0000 atom: 2 charge: 13.9146 magn: 3.9942 constr: 0.0000 atom: 3 charge: 5.2117 magn: 0.8886 constr: 0.0000 atom: 4 charge: 5.2117 magn: 0.8886 constr: 0.0000 atom: 5 charge: 5.2117 magn: 0.8886 constr: 0.0000 total cpu time spent up to now is 23.1 secs total energy = -462.51337668 Ry Harris-Foulkes estimate = -471.82752826 Ry estimated scf accuracy < 29.80593256 Ry total magnetization = 2.41 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.359E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.5291 magn: 0.0052 constr: 0.0000 atom: 2 charge: 13.7867 magn: 2.9211 constr: 0.0000 atom: 3 charge: 5.1369 magn: 0.4145 constr: 0.0000 atom: 4 charge: 5.1369 magn: 0.4145 constr: 0.0000 atom: 5 charge: 5.1369 magn: 0.4145 constr: 0.0000 total cpu time spent up to now is 29.0 secs total energy = -465.14461455 Ry Harris-Foulkes estimate = -465.15004205 Ry estimated scf accuracy < 0.23566363 Ry total magnetization = 3.89 Bohr mag/cell absolute magnetization = 4.13 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.7 negative rho (up, down): 3.341E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4809 magn: -0.0161 constr: 0.0000 atom: 2 charge: 13.9417 magn: 2.3964 constr: 0.0000 atom: 3 charge: 5.1640 magn: 0.3375 constr: 0.0000 atom: 4 charge: 5.1640 magn: 0.3375 constr: 0.0000 atom: 5 charge: 5.1640 magn: 0.3375 constr: 0.0000 total cpu time spent up to now is 35.0 secs total energy = -465.14384864 Ry Harris-Foulkes estimate = -465.29548415 Ry estimated scf accuracy < 0.85577127 Ry total magnetization = 3.25 Bohr mag/cell absolute magnetization = 3.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.0 negative rho (up, down): 3.336E-02 3.330E-02 Magnetic moment per site: atom: 1 charge: 7.4770 magn: -0.0164 constr: 0.0000 atom: 2 charge: 13.8815 magn: 2.1650 constr: 0.0000 atom: 3 charge: 5.1863 magn: 0.2227 constr: 0.0000 atom: 4 charge: 5.1863 magn: 0.2227 constr: 0.0000 atom: 5 charge: 5.1863 magn: 0.2227 constr: 0.0000 total cpu time spent up to now is 40.8 secs total energy = -465.22731738 Ry Harris-Foulkes estimate = -465.24453387 Ry estimated scf accuracy < 0.05974776 Ry total magnetization = 3.08 Bohr mag/cell absolute magnetization = 3.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 negative rho (up, down): 3.333E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4733 magn: -0.0024 constr: 0.0000 atom: 2 charge: 13.9445 magn: 1.8606 constr: 0.0000 atom: 3 charge: 5.1724 magn: 0.1617 constr: 0.0000 atom: 4 charge: 5.1724 magn: 0.1617 constr: 0.0000 atom: 5 charge: 5.1724 magn: 0.1617 constr: 0.0000 total cpu time spent up to now is 46.4 secs total energy = -465.23179810 Ry Harris-Foulkes estimate = -465.24958052 Ry estimated scf accuracy < 0.09817410 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.6 negative rho (up, down): 3.334E-02 3.325E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0058 constr: 0.0000 atom: 2 charge: 13.9339 magn: 1.7832 constr: 0.0000 atom: 3 charge: 5.1720 magn: 0.1554 constr: 0.0000 atom: 4 charge: 5.1720 magn: 0.1554 constr: 0.0000 atom: 5 charge: 5.1720 magn: 0.1554 constr: 0.0000 total cpu time spent up to now is 52.1 secs total energy = -465.24407871 Ry Harris-Foulkes estimate = -465.24569793 Ry estimated scf accuracy < 0.00961715 Ry total magnetization = 2.54 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.4 negative rho (up, down): 3.333E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9336 magn: 1.7333 constr: 0.0000 atom: 3 charge: 5.1719 magn: 0.1531 constr: 0.0000 atom: 4 charge: 5.1719 magn: 0.1531 constr: 0.0000 atom: 5 charge: 5.1719 magn: 0.1531 constr: 0.0000 total cpu time spent up to now is 57.7 secs total energy = -465.24510082 Ry Harris-Foulkes estimate = -465.24508797 Ry estimated scf accuracy < 0.00007123 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.5 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9335 magn: 1.7224 constr: 0.0000 atom: 3 charge: 5.1720 magn: 0.1555 constr: 0.0000 atom: 4 charge: 5.1720 magn: 0.1555 constr: 0.0000 atom: 5 charge: 5.1720 magn: 0.1555 constr: 0.0000 total cpu time spent up to now is 63.8 secs total energy = -465.24519224 Ry Harris-Foulkes estimate = -465.24517948 Ry estimated scf accuracy < 0.00007869 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 1.2 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9355 magn: 1.7143 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1558 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1558 constr: 0.0000 total cpu time spent up to now is 69.4 secs total energy = -465.24517071 Ry Harris-Foulkes estimate = -465.24519893 Ry estimated scf accuracy < 0.00019817 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7135 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1567 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1567 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1567 constr: 0.0000 total cpu time spent up to now is 75.0 secs total energy = -465.24518387 Ry Harris-Foulkes estimate = -465.24518384 Ry estimated scf accuracy < 0.00000204 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 1.9 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7111 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 80.8 secs total energy = -465.24518403 Ry Harris-Foulkes estimate = -465.24518406 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-10, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 86.5 secs total energy = -465.24518413 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 1.9 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 92.2 secs total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-12, avg # of iterations = 2.7 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4793 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7110 constr: 0.0000 atom: 3 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 4 charge: 5.1715 magn: 0.1573 constr: 0.0000 atom: 5 charge: 5.1715 magn: 0.1573 constr: 0.0000 total cpu time spent up to now is 98.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.2033 -49.5399 -49.5399 -49.5399 -21.2967 -7.6462 -5.9487 -5.9487 -3.3641 -3.3641 -3.3641 6.4668 6.4668 6.4668 7.7257 7.7257 7.7257 8.9712 8.9712 9.2731 9.2731 9.2731 10.0943 10.0943 10.0943 16.4309 16.4309 17.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -86.2033 -49.5400 -49.5398 -49.5398 -21.2862 -7.6364 -6.0672 -5.9357 -3.3404 -3.3404 -3.1727 5.8184 6.4439 6.4439 7.4459 7.4459 7.7325 8.7277 8.9519 9.0413 9.4284 9.4284 10.1186 10.1186 10.5974 16.9322 16.9482 18.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2846 PWs) bands (ev): -86.2033 -49.5404 -49.5398 -49.5398 -21.2650 -7.6590 -6.1936 -5.9095 -3.2920 -3.2920 -2.8568 4.8808 6.4263 6.4263 6.9730 6.9730 7.7459 8.1719 8.5723 8.9820 9.5200 9.5200 10.2907 10.2907 11.3668 17.9850 18.1209 19.4313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2294 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -86.2033 -49.5406 -49.5397 -49.5397 -21.2544 -7.6923 -6.2092 -5.8962 -3.2674 -3.2674 -2.7245 4.5028 6.4659 6.4659 6.7182 6.7182 7.7527 7.9036 8.3773 8.9812 9.5132 9.5132 10.4082 10.4082 11.6707 18.5229 18.8465 19.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0102 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -86.2033 -49.5400 -49.5400 -49.5398 -21.2761 -7.5945 -6.1390 -5.9722 -3.3167 -3.2481 -3.1132 5.7105 5.8933 6.4224 7.0255 7.2714 7.6679 8.6627 8.9447 9.3561 9.3629 9.5905 9.9677 10.0966 11.2268 17.3114 17.4352 18.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4946 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2833 PWs) bands (ev): -86.2033 -49.5404 -49.5399 -49.5397 -21.2558 -7.5436 -6.2841 -5.9551 -3.2684 -3.2074 -2.9065 4.8537 5.8117 6.3969 6.4059 6.8742 7.6414 8.3915 8.8301 9.0424 9.6973 9.8479 10.1435 10.2091 12.0021 18.2024 18.6046 19.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.2033 -49.5405 -49.5399 -49.5397 -21.2456 -7.5409 -6.3138 -5.9447 -3.2439 -3.2010 -2.8115 4.4773 5.8782 6.0598 6.4495 6.6364 7.6390 8.3074 8.7215 8.8857 9.6824 9.9493 10.3190 10.3340 12.2990 18.7565 19.3266 19.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2844 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5397 -21.2372 -7.2802 -6.4632 -6.0588 -3.2204 -3.0761 -2.9802 4.6678 5.0434 5.6242 6.3781 6.6385 7.5115 8.5182 8.9269 9.6501 9.9652 10.0248 10.0990 10.0991 13.0099 18.7505 19.8482 19.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.2034 -49.5405 -49.5403 -49.5396 -21.2279 -7.1319 -6.5115 -6.1613 -3.1959 -3.0731 -2.9563 4.3619 4.9570 5.3076 6.4085 6.4691 7.4705 8.7317 8.8238 9.6290 9.9703 10.1304 10.1649 10.3010 13.4253 19.2661 19.6975 20.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2832 PWs) bands (ev): -86.2034 -49.5404 -49.5404 -49.5396 -21.2190 -6.6055 -6.6055 -6.6009 -3.1715 -3.0109 -3.0109 4.1679 4.7002 5.0205 6.3839 6.3839 7.4068 8.9296 8.9296 9.7697 10.0980 10.0980 10.1568 10.4518 13.9243 19.4054 19.5609 21.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2839 PWs) bands (ev): -86.2033 -49.5400 -49.5400 -49.5400 -21.2664 -7.5340 -6.0986 -6.0986 -3.2817 -3.2817 -3.0179 5.5887 5.8953 5.8953 6.9568 6.9568 7.2559 9.0280 9.0280 9.4091 9.4866 9.4866 9.5643 11.1965 11.1965 17.7122 17.7122 19.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2845 PWs) bands (ev): -86.2033 -49.5403 -49.5399 -49.5399 -21.2469 -7.4302 -6.2943 -6.0135 -3.3543 -3.1629 -2.9179 4.8325 5.7232 5.9083 6.3865 6.5139 7.1197 8.9174 8.9182 9.2772 9.5220 9.8976 10.0930 11.0997 12.1849 18.4752 18.7343 19.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7412 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -86.2034 -49.5405 -49.5399 -49.5399 -21.2370 -7.3939 -6.3593 -5.9685 -3.3935 -3.0723 -2.9176 4.4571 5.8988 5.9146 5.9254 6.3297 7.1289 8.8261 8.9115 9.0881 9.5159 10.1669 10.4007 10.9997 12.5395 19.0370 19.2589 20.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8784 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2835 PWs) bands (ev): -86.2034 -49.5403 -49.5403 -49.5398 -21.2289 -7.1660 -6.3846 -6.0879 -3.3794 -3.2059 -2.9608 4.6645 5.0474 5.6580 6.0009 6.4133 6.6503 9.0015 9.3261 9.7057 9.8619 9.9058 10.1353 11.4741 12.9979 18.9630 19.4976 19.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2840 PWs) bands (ev): -86.2034 -49.5404 -49.5402 -49.5398 -21.2199 -7.0008 -6.4591 -6.1235 -3.4148 -3.1055 -3.0837 4.3486 4.9677 5.4496 6.0237 6.2366 6.5952 9.1945 9.2054 9.7321 9.9041 10.1198 10.3741 11.4610 13.4295 19.4704 19.4978 19.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1093 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -86.2034 -49.5404 -49.5404 -49.5398 -21.2113 -6.5128 -6.5128 -6.4999 -3.3281 -3.1831 -3.1831 4.1469 4.7033 5.2527 6.2179 6.2179 6.2649 9.3345 9.3345 9.8736 10.1517 10.1517 10.4746 11.4659 13.9268 19.1141 19.8718 20.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1046 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2839 PWs) bands (ev): -86.2034 -49.5402 -49.5402 -49.5402 -21.2122 -6.8853 -6.2073 -6.2073 -3.4845 -3.4845 -3.1139 4.5375 5.0563 5.0563 5.8077 6.0963 6.0963 9.7941 9.7941 9.8095 10.0198 10.0198 10.1974 12.9604 12.9604 19.0765 19.1551 19.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2852 PWs) bands (ev): -86.2034 -49.5404 -49.5402 -49.5402 -21.2038 -6.6636 -6.3521 -6.1049 -3.6369 -3.4040 -3.3123 4.2232 4.9376 5.0612 5.6692 5.9737 6.1105 9.8947 9.8977 9.9975 10.0413 10.1601 10.4318 12.9314 13.5465 18.9745 19.0399 19.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2860 PWs) bands (ev): -86.2035 -49.5403 -49.5403 -49.5401 -21.1958 -6.2981 -6.2981 -6.2846 -3.6187 -3.5515 -3.5515 3.9901 4.7095 5.0292 5.6795 5.9723 5.9723 10.0628 10.0628 10.1145 10.2959 10.2959 10.5210 13.1907 13.9319 18.5489 18.8046 18.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -86.2035 -49.5403 -49.5403 -49.5403 -21.1880 -6.1693 -6.1693 -6.1693 -3.7546 -3.7546 -3.7546 3.7638 4.7125 4.7125 5.8745 5.8745 5.8745 10.2537 10.2537 10.2537 10.5446 10.5446 10.5446 13.9344 13.9344 18.2518 18.2518 18.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7717 -47.2129 -47.2129 -47.2129 -21.2844 -7.3797 -5.6250 -5.6250 -3.3476 -3.3476 -3.3476 6.6617 6.6617 6.6617 9.6342 9.6342 9.6342 9.6399 9.6399 9.6399 10.3861 10.3861 10.3861 10.9719 10.9719 16.5096 16.5096 17.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9051 0.9051 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -83.7718 -47.2131 -47.2128 -47.2128 -21.2740 -7.3754 -5.7608 -5.6115 -3.3243 -3.3243 -3.1376 6.2363 6.6591 6.6591 8.7736 8.7736 9.3674 9.4743 9.6456 10.0042 10.0042 10.7813 10.7813 10.9766 11.9267 17.0112 17.0480 18.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9009 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2846 PWs) bands (ev): -83.7718 -47.2136 -47.2128 -47.2128 -21.2532 -7.4108 -5.9028 -5.5844 -3.2769 -3.2769 -2.8035 5.5272 6.6574 6.6574 8.0881 8.0881 8.5753 8.8990 9.6687 9.8704 9.8704 10.9822 11.4156 11.4156 12.8240 18.1205 18.2093 19.4712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -83.7718 -47.2139 -47.2127 -47.2127 -21.2427 -7.4508 -5.9217 -5.5707 -3.2528 -3.2528 -2.6673 5.2254 6.6596 6.6596 7.8270 7.8270 8.2167 8.6922 9.6804 9.7948 9.7948 10.9841 11.6658 11.6658 13.1490 18.6751 18.9518 19.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8940 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -83.7718 -47.2131 -47.2131 -47.2128 -21.2641 -7.3365 -5.8436 -5.6541 -3.3011 -3.2108 -3.0831 6.0289 6.4379 6.6741 8.0561 8.5065 9.1593 9.2742 9.5624 9.8469 10.6531 10.6904 10.7721 11.4465 12.4505 17.4162 17.5219 19.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9972 0.9906 0.1240 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2833 PWs) bands (ev): -83.7718 -47.2136 -47.2130 -47.2127 -21.2441 -7.2942 -6.0055 -5.6364 -3.2540 -3.1741 -2.8565 5.4293 6.3322 6.7142 7.2184 7.9525 8.8138 8.9252 9.4202 9.6685 10.6328 11.2444 11.3650 11.5556 13.3224 18.3288 18.6974 19.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.4584 0.2323 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2836 PWs) bands (ev): -83.7718 -47.2138 -47.2130 -47.2127 -21.2340 -7.2970 -6.0391 -5.6252 -3.2300 -3.1717 -2.7545 5.1459 6.3492 6.7439 6.8342 7.7018 8.6703 8.8513 9.3396 9.5194 10.6004 11.5341 11.5713 11.6137 13.6554 18.9018 19.4330 19.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0356 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2844 PWs) bands (ev): -83.7719 -47.2135 -47.2135 -47.2126 -21.2258 -7.0282 -6.2041 -5.7513 -3.2075 -3.0181 -2.9339 5.0992 5.9107 6.3294 6.8679 7.6500 8.3096 8.9198 9.3089 10.4194 11.2520 11.2782 11.2865 11.7894 14.2873 18.8608 19.9342 19.9427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4427 0.3896 0.3732 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2836 PWs) bands (ev): -83.7719 -47.2138 -47.2135 -47.2126 -21.2166 -6.8797 -6.2571 -5.8618 -3.1838 -3.0202 -2.8967 4.8639 5.8126 5.9739 6.9969 7.4562 8.0743 9.0748 9.2209 10.5278 11.2483 11.4405 11.5282 11.8350 14.7065 19.3945 19.7502 20.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4502 0.1305 0.0571 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2126 -21.2078 -6.3593 -6.3593 -6.3037 -3.1603 -2.9482 -2.9482 4.6310 5.6496 5.6578 7.3357 7.3357 7.5540 9.2700 9.2700 10.8485 11.4684 11.4928 11.4928 11.8923 15.1978 19.4499 19.6777 21.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9746 0.1022 0.0814 0.0814 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -83.7718 -47.2130 -47.2130 -47.2130 -21.2545 -7.2780 -5.7988 -5.7988 -3.2486 -3.2486 -2.9886 5.8397 6.4474 6.4474 7.9988 7.9988 8.2227 9.7055 9.7055 9.9387 10.6234 10.7734 10.7734 12.4367 12.4367 17.8098 17.8098 19.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2845 PWs) bands (ev): -83.7718 -47.2136 -47.2130 -47.2130 -21.2353 -7.1800 -6.0177 -5.7037 -3.3310 -3.1223 -2.8760 5.3364 6.2724 6.4734 7.1532 7.4288 8.1023 9.5465 9.5512 9.8362 10.7600 11.2208 11.3234 12.3882 13.4962 18.5930 18.8204 19.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5070 0.3031 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -83.7719 -47.2138 -47.2129 -47.2129 -21.2256 -7.1478 -6.0895 -5.6528 -3.3760 -3.0397 -2.8621 5.0720 6.3308 6.4926 6.6761 7.2158 8.1396 9.4196 9.5120 9.6697 10.7744 11.4949 11.6329 12.3368 13.8782 19.1730 19.3390 20.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.0798 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2835 PWs) bands (ev): -83.7719 -47.2135 -47.2135 -47.2129 -21.2176 -6.9132 -6.1190 -5.7861 -3.3566 -3.1536 -2.9188 5.0266 5.9183 6.3659 6.5967 7.3330 7.4892 9.5239 9.7624 10.4240 11.2177 11.3340 11.3429 12.8321 14.2776 19.0574 19.5785 19.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5135 0.2842 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2840 PWs) bands (ev): -83.7719 -47.2137 -47.2134 -47.2128 -21.2087 -6.7461 -6.2004 -5.8233 -3.3934 -3.0500 -3.0400 4.7885 5.8217 6.1477 6.5945 7.1218 7.4586 9.6493 9.6553 10.5479 11.2952 11.4679 11.5859 12.8544 14.7116 19.5316 19.6053 19.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3562 0.1027 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -83.7719 -47.2137 -47.2137 -47.2128 -21.2002 -6.2599 -6.2599 -6.2042 -3.3127 -3.1256 -3.1256 4.5452 5.6534 5.9292 6.7853 7.1083 7.1083 9.7453 9.7453 10.8731 11.5393 11.5535 11.5535 12.9031 15.1995 19.1643 19.9753 20.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.0508 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2839 PWs) bands (ev): -83.7719 -47.2134 -47.2134 -47.2134 -21.2011 -6.6287 -5.9232 -5.9232 -3.4489 -3.4489 -3.0707 4.7323 5.9351 5.9351 6.5491 6.9431 6.9431 10.2096 10.2096 10.5902 11.3836 11.4978 11.4978 14.2468 14.2468 19.1458 19.2334 19.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2038 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2852 PWs) bands (ev): -83.7719 -47.2136 -47.2133 -47.2133 -21.1928 -6.3997 -6.0839 -5.8071 -3.6143 -3.3584 -3.2712 4.4751 5.7970 5.9446 6.4264 6.8006 6.9638 10.2935 10.4427 10.6765 11.5318 11.5804 11.6724 14.2225 14.8266 19.0474 19.1208 19.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2860 PWs) bands (ev): -83.7720 -47.2136 -47.2136 -47.2133 -21.1848 -6.0251 -6.0251 -5.9927 -3.5965 -3.5111 -3.5111 4.2115 5.6611 5.8997 6.4484 6.8089 6.8089 10.5683 10.5683 10.9233 11.6977 11.6977 11.7034 14.4806 15.2030 18.6103 18.8828 18.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9411 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -83.7720 -47.2136 -47.2136 -47.2136 -21.1771 -5.8798 -5.8798 -5.8798 -3.7295 -3.7295 -3.7295 3.9462 5.6649 5.6649 6.6969 6.6969 6.6969 10.9488 10.9488 10.9488 11.7989 11.7989 11.7989 15.2047 15.2047 18.3110 18.3110 18.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9239 0.9239 0.9239 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2242 ev ! total energy = -465.24518414 Ry Harris-Foulkes estimate = -465.24518414 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -255.43946845 Ry hartree contribution = 153.70889067 Ry xc contribution = -72.12559583 Ry ewald contribution = -291.37843810 Ry smearing contrib. (-TS) = -0.01057242 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.51 -0.00000343 0.00000000 0.00000000 -0.51 0.00 0.00 0.00000000 -0.00000343 0.00000000 0.00 -0.51 0.00 0.00000000 0.00000000 -0.00000343 0.00 0.00 -0.51 kinetic stress (kbar) 28965.44 0.00 0.00 0.00 28965.44 0.00 0.00 0.00 28965.44 local stress (kbar) -14757.52 -0.00 -0.00 -0.00 -14757.52 0.00 -0.00 0.00 -14757.52 nonloc. stress (kbar) 12907.30 0.00 0.00 0.00 12907.30 0.00 0.00 0.00 12907.30 hartree stress (kbar) 20808.66 0.00 0.00 0.00 20808.66 0.00 0.00 0.00 20808.66 exc-cor stress (kbar) -3179.99 -0.00 -0.00 -0.00 -3179.99 -0.00 -0.00 -0.00 -3179.99 corecor stress (kbar) -5298.43 -0.00 0.00 -0.00 -5298.43 0.00 0.00 0.00 -5298.43 ewald stress (kbar) -39445.97 0.00 0.00 0.00 -39445.97 0.00 0.00 0.00 -39445.97 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 = -465.2451841373 Ry new trust radius = 0.0003266769 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 362.11732 a.u.^3 ( 53.66025 Ang^3 ) CELL_PARAMETERS (angstrom) 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.885909736 1.885909736 1.885909736 O 1.885909736 1.885909736 0.000000000 O 1.885909736 -0.000000000 1.885909736 O 0.000000000 1.885909736 1.885909736 Writing output data file aiida.save Check: negative starting charge=(component1): -0.064072 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000017 0.000000 Check: negative starting charge=(component1): -0.064072 negative rho (up, down): 3.331E-02 3.321E-02 extrapolated charge 44.98868, renormalised to 45.00000 total cpu time spent up to now is 150.1 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4784 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9531 magn: 1.6999 constr: 0.0000 atom: 3 charge: 5.1676 magn: 0.1588 constr: 0.0000 atom: 4 charge: 5.1676 magn: 0.1588 constr: 0.0000 atom: 5 charge: 5.1676 magn: 0.1588 constr: 0.0000 total cpu time spent up to now is 156.1 secs total energy = -465.24464313 Ry Harris-Foulkes estimate = -465.30254810 Ry estimated scf accuracy < 0.00058044 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.1 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4786 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9379 magn: 1.7090 constr: 0.0000 atom: 3 charge: 5.1718 magn: 0.1577 constr: 0.0000 atom: 4 charge: 5.1718 magn: 0.1577 constr: 0.0000 atom: 5 charge: 5.1718 magn: 0.1577 constr: 0.0000 total cpu time spent up to now is 162.1 secs total energy = -465.24347712 Ry Harris-Foulkes estimate = -465.24780627 Ry estimated scf accuracy < 0.02809464 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4789 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9369 magn: 1.7093 constr: 0.0000 atom: 3 charge: 5.1713 magn: 0.1575 constr: 0.0000 atom: 4 charge: 5.1713 magn: 0.1575 constr: 0.0000 atom: 5 charge: 5.1713 magn: 0.1575 constr: 0.0000 total cpu time spent up to now is 168.0 secs total energy = -465.24519630 Ry Harris-Foulkes estimate = -465.24522903 Ry estimated scf accuracy < 0.00044345 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9361 magn: 1.7097 constr: 0.0000 atom: 3 charge: 5.1713 magn: 0.1574 constr: 0.0000 atom: 4 charge: 5.1713 magn: 0.1574 constr: 0.0000 atom: 5 charge: 5.1713 magn: 0.1574 constr: 0.0000 total cpu time spent up to now is 173.5 secs total energy = -465.24518463 Ry Harris-Foulkes estimate = -465.24520183 Ry estimated scf accuracy < 0.00019417 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 179.1 secs total energy = -465.24518332 Ry Harris-Foulkes estimate = -465.24518873 Ry estimated scf accuracy < 0.00004891 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4791 magn: 0.0103 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 184.6 secs total energy = -465.24518402 Ry Harris-Foulkes estimate = -465.24518490 Ry estimated scf accuracy < 0.00000687 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 1.2 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 190.2 secs total energy = -465.24518437 Ry Harris-Foulkes estimate = -465.24518436 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 195.8 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518438 Ry estimated scf accuracy < 0.00000063 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9353 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 201.4 secs total energy = -465.24518429 Ry Harris-Foulkes estimate = -465.24518433 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.1 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 207.1 secs total energy = -465.24518431 Ry Harris-Foulkes estimate = -465.24518434 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 1.7 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 212.7 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 6.7E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 2.5 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4790 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9354 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1712 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1712 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 218.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.1984 -49.5351 -49.5351 -49.5351 -21.2919 -7.6435 -5.9454 -5.9454 -3.3594 -3.3594 -3.3594 6.4701 6.4701 6.4701 7.7302 7.7302 7.7302 8.9765 8.9765 9.2767 9.2767 9.2767 10.0985 10.0985 10.0985 16.4352 16.4352 17.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -86.1984 -49.5353 -49.5351 -49.5351 -21.2814 -7.6337 -6.0639 -5.9324 -3.3357 -3.3357 -3.1679 5.8217 6.4471 6.4471 7.4500 7.4500 7.7369 8.7320 8.9567 9.0453 9.4323 9.4323 10.1228 10.1228 10.6024 16.9367 16.9526 18.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -86.1985 -49.5356 -49.5350 -49.5350 -21.2602 -7.6564 -6.1904 -5.9062 -3.2873 -3.2873 -2.8518 4.8839 6.4295 6.4295 6.9768 6.9768 7.7504 8.1756 8.5756 8.9873 9.5239 9.5239 10.2953 10.2953 11.3724 17.9899 18.1258 19.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2273 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -86.1985 -49.5358 -49.5350 -49.5350 -21.2495 -7.6898 -6.2060 -5.8929 -3.2627 -3.2627 -2.7194 4.5058 6.4689 6.4689 6.7219 6.7219 7.7571 7.9072 8.3805 8.9865 9.5170 9.5170 10.4129 10.4129 11.6765 18.5280 18.8520 19.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0100 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -86.1984 -49.5352 -49.5352 -49.5350 -21.2713 -7.5918 -6.1358 -5.9690 -3.3119 -3.2434 -3.1084 5.7137 5.8967 6.4257 7.0293 7.2753 7.6721 8.6668 8.9489 9.3604 9.3666 9.5946 9.9726 10.1009 11.2319 17.3160 17.4398 18.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4930 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -86.1985 -49.5356 -49.5352 -49.5350 -21.2509 -7.5409 -6.2809 -5.9518 -3.2637 -3.2026 -2.9015 4.8568 5.8149 6.4003 6.4091 6.8779 7.6456 8.3952 8.8343 9.0463 9.7014 9.8527 10.1482 10.2136 12.0077 18.2073 18.6096 19.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.1985 -49.5358 -49.5351 -49.5349 -21.2407 -7.5383 -6.3106 -5.9414 -3.2391 -3.1962 -2.8064 4.4803 5.8814 6.0631 6.4526 6.6400 7.6431 8.3111 8.7255 8.8895 9.6865 9.9544 10.3237 10.3386 12.3047 18.7616 19.3321 19.8761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5349 -21.2323 -7.2775 -6.4601 -6.0556 -3.2155 -3.0712 -2.9753 4.6707 5.0466 5.6273 6.3814 6.6420 7.5152 8.5219 8.9308 9.6548 9.9697 10.0287 10.1036 10.1044 13.0157 18.7555 19.8536 19.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -86.1985 -49.5357 -49.5355 -49.5349 -21.2230 -7.1292 -6.5084 -6.1581 -3.1910 -3.0683 -2.9514 4.3648 4.9602 5.3106 6.4118 6.4725 7.4741 8.7355 8.8276 9.6336 9.9748 10.1359 10.1695 10.3052 13.4312 19.2713 19.7031 20.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2832 PWs) bands (ev): -86.1986 -49.5357 -49.5357 -49.5348 -21.2141 -6.6025 -6.6025 -6.5979 -3.1666 -3.0060 -3.0060 4.1707 4.7033 5.0233 6.3872 6.3872 7.4102 8.9334 8.9334 9.7746 10.1026 10.1026 10.1623 10.4559 13.9303 19.4109 19.5661 21.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2839 PWs) bands (ev): -86.1985 -49.5352 -49.5352 -49.5352 -21.2616 -7.5313 -6.0954 -6.0954 -3.2770 -3.2770 -3.0129 5.5917 5.8986 5.8986 6.9606 6.9606 7.2598 9.0321 9.0321 9.4135 9.4910 9.4910 9.5680 11.2016 11.2016 17.7169 17.7169 19.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5558 0.5558 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -86.1985 -49.5356 -49.5351 -49.5351 -21.2420 -7.4276 -6.2911 -6.0102 -3.3496 -3.1581 -2.9129 4.8355 5.7263 5.9116 6.3899 6.5174 7.1235 8.9213 8.9223 9.2811 9.5264 9.9020 10.0974 11.1048 12.1905 18.4802 18.7394 19.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7398 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -86.1985 -49.5357 -49.5351 -49.5351 -21.2322 -7.3913 -6.3561 -5.9652 -3.3888 -3.0673 -2.9126 4.4600 5.9020 5.9178 5.9287 6.3332 7.1327 8.8302 8.9154 9.0919 9.5203 10.1715 10.4054 11.0048 12.5452 19.0421 19.2643 20.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8775 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5351 -21.2240 -7.1632 -6.3815 -6.0847 -3.3747 -3.2012 -2.9558 4.6674 5.0506 5.6611 6.0043 6.4168 6.6539 9.0054 9.3301 9.7104 9.8662 9.9105 10.1395 11.4795 13.0037 18.9681 19.5029 19.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0960 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -86.1986 -49.5357 -49.5355 -49.5350 -21.2150 -6.9980 -6.4560 -6.1203 -3.4102 -3.1006 -3.0788 4.3515 4.9709 5.4527 6.0270 6.2401 6.5988 9.1984 9.2093 9.7368 9.9087 10.1242 10.3784 11.4664 13.4354 19.4760 19.5031 19.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1081 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -86.1986 -49.5356 -49.5356 -49.5350 -21.2064 -6.5097 -6.5097 -6.4968 -3.3234 -3.1783 -3.1783 4.1497 4.7063 5.2558 6.2214 6.2214 6.2683 9.3385 9.3385 9.8785 10.1564 10.1564 10.4787 11.4714 13.9328 19.1195 19.8771 20.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -86.1986 -49.5354 -49.5354 -49.5354 -21.2073 -6.8824 -6.2041 -6.2041 -3.4800 -3.4800 -3.1090 4.5404 5.0594 5.0594 5.8109 6.0998 6.0998 9.7981 9.7981 9.8144 10.0246 10.0246 10.2014 12.9662 12.9662 19.0821 19.1604 19.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -86.1986 -49.5356 -49.5354 -49.5354 -21.1989 -6.6607 -6.3489 -6.1016 -3.6325 -3.3994 -3.3076 4.2261 4.9408 5.0644 5.6725 5.9773 6.1141 9.8993 9.9016 10.0022 10.0462 10.1644 10.4361 12.9372 13.5525 18.9799 19.0453 19.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -86.1986 -49.5356 -49.5356 -49.5354 -21.1908 -6.2949 -6.2949 -6.2814 -3.6143 -3.5470 -3.5470 3.9928 4.7125 5.0324 5.6829 5.9758 5.9758 10.0673 10.0673 10.1195 10.3003 10.3003 10.5251 13.1966 13.9379 18.5542 18.8100 18.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -86.1986 -49.5355 -49.5355 -49.5355 -21.1830 -6.1660 -6.1660 -6.1660 -3.7503 -3.7503 -3.7503 3.7665 4.7156 4.7156 5.8781 5.8781 5.8781 10.2588 10.2588 10.2588 10.5487 10.5487 10.5487 13.9405 13.9405 18.2570 18.2570 18.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7682 -47.2094 -47.2094 -47.2094 -21.2796 -7.3772 -5.6220 -5.6220 -3.3430 -3.3430 -3.3430 6.6648 6.6648 6.6648 9.6376 9.6376 9.6376 9.6433 9.6433 9.6433 10.3899 10.3899 10.3899 10.9760 10.9760 16.5138 16.5138 18.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9053 0.9053 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -83.7682 -47.2096 -47.2093 -47.2093 -21.2692 -7.3729 -5.7578 -5.6085 -3.3196 -3.3196 -3.1328 6.2391 6.6622 6.6622 8.7767 8.7767 9.3706 9.4779 9.6491 10.0079 10.0079 10.7852 10.7852 10.9807 11.9311 17.0156 17.0525 18.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.9011 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -83.7683 -47.2101 -47.2092 -47.2092 -21.2483 -7.4084 -5.8998 -5.5814 -3.2721 -3.2721 -2.7985 5.5298 6.6603 6.6603 8.0911 8.0911 8.5788 8.9021 9.6722 9.8740 9.8740 10.9863 11.4197 11.4197 12.8288 18.1253 18.2142 19.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8960 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -83.7683 -47.2104 -47.2092 -47.2092 -21.2378 -7.4485 -5.9187 -5.5677 -3.2480 -3.2480 -2.6622 5.2278 6.6624 6.6624 7.8300 7.8300 8.2201 8.6952 9.6838 9.7983 9.7983 10.9882 11.6700 11.6700 13.1540 18.6801 18.9572 19.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8942 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -83.7682 -47.2096 -47.2096 -47.2093 -21.2593 -7.3340 -5.8407 -5.6511 -3.2964 -3.2061 -3.0782 6.0318 6.4407 6.6771 8.0591 8.5095 9.1627 9.2777 9.5659 9.8505 10.6569 10.6942 10.7760 11.4508 12.4550 17.4207 17.5265 19.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9973 0.9907 0.1241 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -83.7683 -47.2101 -47.2095 -47.2092 -21.2392 -7.2918 -6.0025 -5.6334 -3.2492 -3.1693 -2.8516 5.4318 6.3349 6.7171 7.2212 7.9554 8.8171 8.9284 9.4237 9.6720 10.6365 11.2484 11.3690 11.5599 13.3272 18.3337 18.7024 19.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.4589 0.2327 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2836 PWs) bands (ev): -83.7683 -47.2103 -47.2095 -47.2092 -21.2291 -7.2946 -6.0361 -5.6221 -3.2252 -3.1669 -2.7495 5.1484 6.3519 6.7467 6.8370 7.7047 8.6737 8.8545 9.3431 9.5228 10.6042 11.5384 11.5754 11.6178 13.6604 18.9068 19.4385 19.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0357 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -83.7683 -47.2100 -47.2100 -47.2091 -21.2209 -7.0257 -6.2012 -5.7483 -3.2026 -3.0133 -2.9289 5.1018 5.9132 6.3320 6.8708 7.6527 8.3128 8.9231 9.3125 10.4231 11.2560 11.2822 11.2905 11.7938 14.2924 18.8658 19.9396 19.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4433 0.3901 0.3737 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -83.7683 -47.2103 -47.2100 -47.2091 -21.2117 -6.8771 -6.2542 -5.8589 -3.1790 -3.0154 -2.8918 4.8664 5.8150 5.9764 6.9997 7.4589 8.0774 9.0783 9.2245 10.5315 11.2523 11.4446 11.5323 11.8394 14.7117 19.3997 19.7558 20.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4509 0.1307 0.0572 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2090 -21.2029 -6.3565 -6.3565 -6.3010 -3.1554 -2.9434 -2.9434 4.6335 5.6519 5.6602 7.3384 7.3384 7.5572 9.2736 9.2736 10.8524 11.4725 11.4969 11.4969 11.8969 15.2030 19.4554 19.6830 21.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9747 0.1024 0.0815 0.0815 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -83.7683 -47.2095 -47.2095 -47.2095 -21.2497 -7.2755 -5.7959 -5.7959 -3.2439 -3.2439 -2.9836 5.8424 6.4502 6.4502 8.0018 8.0018 8.2259 9.7091 9.7091 9.9422 10.6273 10.7772 10.7772 12.4412 12.4412 17.8144 17.8144 19.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -83.7683 -47.2100 -47.2095 -47.2095 -21.2304 -7.1776 -6.0148 -5.7007 -3.3263 -3.1175 -2.8710 5.3390 6.2751 6.4762 7.1561 7.4317 8.1054 9.5501 9.5546 9.8396 10.7639 11.2248 11.3275 12.3927 13.5011 18.5979 18.8254 19.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5076 0.3035 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -83.7683 -47.2103 -47.2094 -47.2094 -21.2207 -7.1453 -6.0865 -5.6497 -3.3713 -3.0348 -2.8572 5.0744 6.3335 6.4953 6.6788 7.2187 8.1427 9.4232 9.5154 9.6731 10.7783 11.4990 11.6371 12.3413 13.8833 19.1781 19.3443 20.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.0799 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -83.7683 -47.2100 -47.2100 -47.2094 -21.2127 -6.9106 -6.1161 -5.7831 -3.3519 -3.1489 -2.9139 5.0292 5.9208 6.3685 6.5996 7.3358 7.4922 9.5274 9.7660 10.4276 11.2218 11.3381 11.3470 12.8368 14.2827 19.0625 19.5838 19.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5141 0.2846 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -83.7684 -47.2102 -47.2099 -47.2093 -21.2037 -6.7435 -6.1975 -5.8203 -3.3888 -3.0452 -3.0351 4.7910 5.8242 6.1503 6.5972 7.1247 7.4615 9.6528 9.6588 10.5516 11.2992 11.4720 11.5901 12.8591 14.7168 19.5371 19.6106 19.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3567 0.1029 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2093 -21.1952 -6.2570 -6.2570 -6.2014 -3.3080 -3.1208 -3.1208 4.5477 5.6557 5.9317 6.7882 7.1111 7.1111 9.7489 9.7489 10.8770 11.5434 11.5576 11.5576 12.9079 15.2048 19.1697 19.9806 20.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.0509 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -83.7684 -47.2099 -47.2099 -47.2099 -21.1961 -6.6260 -5.9203 -5.9203 -3.4444 -3.4444 -3.0659 4.7350 5.9376 5.9376 6.5518 6.9460 6.9460 10.2132 10.2132 10.5940 11.3877 11.5020 11.5020 14.2518 14.2518 19.1513 19.2386 19.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2040 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -83.7684 -47.2101 -47.2098 -47.2098 -21.1878 -6.3969 -6.0810 -5.8040 -3.6098 -3.3539 -3.2666 4.4777 5.7994 5.9471 6.4292 6.8036 6.9668 10.2971 10.4465 10.6803 11.5360 11.5846 11.6766 14.2276 14.8318 19.0528 19.1261 19.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -83.7684 -47.2101 -47.2101 -47.2098 -21.1798 -6.0221 -6.0221 -5.9898 -3.5920 -3.5067 -3.5067 4.2141 5.6634 5.9021 6.4514 6.8119 6.8119 10.5720 10.5720 10.9271 11.7019 11.7019 11.7076 14.4857 15.2083 18.6155 18.8881 18.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9414 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -83.7684 -47.2101 -47.2101 -47.2101 -21.1721 -5.8768 -5.8768 -5.8768 -3.7252 -3.7252 -3.7252 3.9486 5.6672 5.6672 6.7000 6.7000 6.7000 10.9526 10.9526 10.9526 11.8032 11.8032 11.8032 15.2100 15.2100 18.3162 18.3162 18.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9242 0.9242 0.9242 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2285 ev ! total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 8.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -255.40143404 Ry hartree contribution = 153.69660845 Ry xc contribution = -72.12633893 Ry ewald contribution = -291.40344746 Ry smearing contrib. (-TS) = -0.01057235 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.14 -0.00000096 0.00000000 0.00000000 -0.14 0.00 0.00 0.00000000 -0.00000096 0.00000000 0.00 -0.14 0.00 0.00000000 0.00000000 -0.00000096 0.00 0.00 -0.14 kinetic stress (kbar) 28973.49 0.00 0.00 0.00 28973.49 0.00 0.00 0.00 28973.49 local stress (kbar) -14756.36 -0.00 -0.00 -0.00 -14756.36 -0.00 -0.00 -0.00 -14756.36 nonloc. stress (kbar) 12910.57 0.00 0.00 0.00 12910.57 0.00 0.00 0.00 12910.57 hartree stress (kbar) 20812.36 0.00 -0.00 0.00 20812.36 0.00 -0.00 0.00 20812.36 exc-cor stress (kbar) -3180.89 -0.00 -0.00 -0.00 -3180.89 -0.00 -0.00 -0.00 -3180.89 corecor stress (kbar) -5299.80 -0.00 0.00 -0.00 -5299.80 0.00 0.00 0.00 -5299.80 ewald stress (kbar) -39459.51 0.00 0.00 0.00 -39459.51 0.00 0.00 0.00 -39459.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -465.2451843229 Ry Begin final coordinates new unit-cell volume = 362.11732 a.u.^3 ( 53.66025 Ang^3 ) CELL_PARAMETERS (angstrom) 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 0.000000000 0.000000000 0.000000000 3.771819472 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Co 1.885909736 1.885909736 1.885909736 O 1.885909736 1.885909736 0.000000000 O 1.885909736 -0.000000000 1.885909736 O 0.000000000 1.885909736 1.885909736 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 2425 973 293 89775 22743 3791 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.1283 a.u. unit-cell volume = 362.1173 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.128318 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) = ( 0.999914 0.000000 0.000000 ) a(2) = ( 0.000000 0.999914 0.000000 ) a(3) = ( 0.000000 0.000000 0.999914 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000086 0.000000 0.000000 ) b(2) = ( 0.000000 1.000086 0.000000 ) b(3) = ( 0.000000 0.000000 1.000086 ) PseudoPot. # 1 for Co read from file: ./pseudo/co_pbesol_v1.2.uspp.F.UPF MD5 check sum: 3b4cd4e7cc7df4da9fdede0fd33e2193 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated by new atomic code, or converted to UPF format Using radial grid of 863 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Co 17.00 58.93319 Co( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Co 0.500 O 0.500 Sr 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 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co tau( 2) = ( 0.4999571 0.4999571 0.4999571 ) 3 O tau( 3) = ( 0.4999571 0.4999571 0.0000000 ) 4 O tau( 4) = ( 0.4999571 -0.0000000 0.4999571 ) 5 O tau( 5) = ( 0.0000000 0.4999571 0.4999571 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Co 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 0.1666810), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333619), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000429), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666810 0.1666810), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666810 0.3333619), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666810 -0.5000429), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333619 0.3333619), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333619 -0.5000429), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000429 -0.5000429), wk = 0.0138889 k( 11) = ( 0.1666810 0.1666810 0.1666810), wk = 0.0370370 k( 12) = ( 0.1666810 0.1666810 0.3333619), wk = 0.1111111 k( 13) = ( 0.1666810 0.1666810 -0.5000429), wk = 0.0555556 k( 14) = ( 0.1666810 0.3333619 0.3333619), wk = 0.1111111 k( 15) = ( 0.1666810 0.3333619 -0.5000429), wk = 0.1111111 k( 16) = ( 0.1666810 -0.5000429 -0.5000429), wk = 0.0277778 k( 17) = ( 0.3333619 0.3333619 0.3333619), wk = 0.0370370 k( 18) = ( 0.3333619 0.3333619 -0.5000429), wk = 0.0555556 k( 19) = ( 0.3333619 -0.5000429 -0.5000429), wk = 0.0277778 k( 20) = ( -0.5000429 -0.5000429 -0.5000429), wk = 0.0046296 k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 22) = ( 0.0000000 0.0000000 0.1666810), wk = 0.0277778 k( 23) = ( 0.0000000 0.0000000 0.3333619), wk = 0.0277778 k( 24) = ( 0.0000000 0.0000000 -0.5000429), wk = 0.0138889 k( 25) = ( 0.0000000 0.1666810 0.1666810), wk = 0.0555556 k( 26) = ( 0.0000000 0.1666810 0.3333619), wk = 0.1111111 k( 27) = ( 0.0000000 0.1666810 -0.5000429), wk = 0.0555556 k( 28) = ( 0.0000000 0.3333619 0.3333619), wk = 0.0555556 k( 29) = ( 0.0000000 0.3333619 -0.5000429), wk = 0.0555556 k( 30) = ( 0.0000000 -0.5000429 -0.5000429), wk = 0.0138889 k( 31) = ( 0.1666810 0.1666810 0.1666810), wk = 0.0370370 k( 32) = ( 0.1666810 0.1666810 0.3333619), wk = 0.1111111 k( 33) = ( 0.1666810 0.1666810 -0.5000429), wk = 0.0555556 k( 34) = ( 0.1666810 0.3333619 0.3333619), wk = 0.1111111 k( 35) = ( 0.1666810 0.3333619 -0.5000429), wk = 0.1111111 k( 36) = ( 0.1666810 -0.5000429 -0.5000429), wk = 0.0277778 k( 37) = ( 0.3333619 0.3333619 0.3333619), wk = 0.0370370 k( 38) = ( 0.3333619 0.3333619 -0.5000429), wk = 0.0555556 k( 39) = ( 0.3333619 -0.5000429 -0.5000429), wk = 0.0277778 k( 40) = ( -0.5000429 -0.5000429 -0.5000429), 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: 89775 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 2897, 28) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.68 Mb ( 89775) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.95 Mb ( 2897, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.03 Mb ( 75, 28) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.035205 Check: negative starting charge=(component2): -0.028867 starting charge 43.96922, renormalised to 45.00000 negative rho (up, down): 3.603E-02 2.954E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 265.3 secs per-process dynamical memory: 75.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.6 negative rho (up, down): 3.304E-02 3.111E-02 Magnetic moment per site: atom: 1 charge: 7.4753 magn: 0.1995 constr: 0.0000 atom: 2 charge: 12.9432 magn: 4.9338 constr: 0.0000 atom: 3 charge: 5.5677 magn: 0.9662 constr: 0.0000 atom: 4 charge: 5.5677 magn: 0.9662 constr: 0.0000 atom: 5 charge: 5.5677 magn: 0.9662 constr: 0.0000 total cpu time spent up to now is 273.0 secs total energy = -462.35917911 Ry Harris-Foulkes estimate = -465.28302228 Ry estimated scf accuracy < 5.52284279 Ry total magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.79 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.323E-02 3.164E-02 Magnetic moment per site: atom: 1 charge: 7.4947 magn: 0.1622 constr: 0.0000 atom: 2 charge: 13.9140 magn: 3.9876 constr: 0.0000 atom: 3 charge: 5.2110 magn: 0.8911 constr: 0.0000 atom: 4 charge: 5.2110 magn: 0.8911 constr: 0.0000 atom: 5 charge: 5.2110 magn: 0.8911 constr: 0.0000 total cpu time spent up to now is 279.1 secs total energy = -462.51275266 Ry Harris-Foulkes estimate = -471.78766092 Ry estimated scf accuracy < 29.68498155 Ry total magnetization = 2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.367E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.5309 magn: 0.0048 constr: 0.0000 atom: 2 charge: 13.7856 magn: 2.9225 constr: 0.0000 atom: 3 charge: 5.1375 magn: 0.4159 constr: 0.0000 atom: 4 charge: 5.1375 magn: 0.4159 constr: 0.0000 atom: 5 charge: 5.1375 magn: 0.4159 constr: 0.0000 total cpu time spent up to now is 285.0 secs total energy = -465.14223435 Ry Harris-Foulkes estimate = -465.15072006 Ry estimated scf accuracy < 0.24181714 Ry total magnetization = 3.89 Bohr mag/cell absolute magnetization = 4.14 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.7 negative rho (up, down): 3.348E-02 3.331E-02 Magnetic moment per site: atom: 1 charge: 7.4821 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.9422 magn: 2.3971 constr: 0.0000 atom: 3 charge: 5.1643 magn: 0.3390 constr: 0.0000 atom: 4 charge: 5.1643 magn: 0.3390 constr: 0.0000 atom: 5 charge: 5.1643 magn: 0.3390 constr: 0.0000 total cpu time spent up to now is 290.9 secs total energy = -465.14205395 Ry Harris-Foulkes estimate = -465.29631657 Ry estimated scf accuracy < 0.87576637 Ry total magnetization = 3.25 Bohr mag/cell absolute magnetization = 3.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 2.0 negative rho (up, down): 3.340E-02 3.333E-02 Magnetic moment per site: atom: 1 charge: 7.4772 magn: -0.0165 constr: 0.0000 atom: 2 charge: 13.8819 magn: 2.1628 constr: 0.0000 atom: 3 charge: 5.1867 magn: 0.2224 constr: 0.0000 atom: 4 charge: 5.1867 magn: 0.2224 constr: 0.0000 atom: 5 charge: 5.1867 magn: 0.2224 constr: 0.0000 total cpu time spent up to now is 296.6 secs total energy = -465.22720880 Ry Harris-Foulkes estimate = -465.24444091 Ry estimated scf accuracy < 0.05978097 Ry total magnetization = 3.08 Bohr mag/cell absolute magnetization = 3.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 negative rho (up, down): 3.334E-02 3.327E-02 Magnetic moment per site: atom: 1 charge: 7.4733 magn: -0.0026 constr: 0.0000 atom: 2 charge: 13.9438 magn: 1.8674 constr: 0.0000 atom: 3 charge: 5.1726 magn: 0.1630 constr: 0.0000 atom: 4 charge: 5.1726 magn: 0.1630 constr: 0.0000 atom: 5 charge: 5.1726 magn: 0.1630 constr: 0.0000 total cpu time spent up to now is 302.3 secs total energy = -465.23198367 Ry Harris-Foulkes estimate = -465.24967373 Ry estimated scf accuracy < 0.09936053 Ry total magnetization = 2.70 Bohr mag/cell absolute magnetization = 2.75 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.6 negative rho (up, down): 3.335E-02 3.326E-02 Magnetic moment per site: atom: 1 charge: 7.4787 magn: 0.0057 constr: 0.0000 atom: 2 charge: 13.9341 magn: 1.7858 constr: 0.0000 atom: 3 charge: 5.1721 magn: 0.1554 constr: 0.0000 atom: 4 charge: 5.1721 magn: 0.1554 constr: 0.0000 atom: 5 charge: 5.1721 magn: 0.1554 constr: 0.0000 total cpu time spent up to now is 307.9 secs total energy = -465.24415519 Ry Harris-Foulkes estimate = -465.24559350 Ry estimated scf accuracy < 0.00876549 Ry total magnetization = 2.55 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.4 negative rho (up, down): 3.334E-02 3.323E-02 Magnetic moment per site: atom: 1 charge: 7.4796 magn: 0.0097 constr: 0.0000 atom: 2 charge: 13.9333 magn: 1.7344 constr: 0.0000 atom: 3 charge: 5.1721 magn: 0.1530 constr: 0.0000 atom: 4 charge: 5.1721 magn: 0.1530 constr: 0.0000 atom: 5 charge: 5.1721 magn: 0.1530 constr: 0.0000 total cpu time spent up to now is 313.5 secs total energy = -465.24509301 Ry Harris-Foulkes estimate = -465.24508298 Ry estimated scf accuracy < 0.00007941 Ry total magnetization = 2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.3 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4795 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9336 magn: 1.7214 constr: 0.0000 atom: 3 charge: 5.1722 magn: 0.1552 constr: 0.0000 atom: 4 charge: 5.1722 magn: 0.1552 constr: 0.0000 atom: 5 charge: 5.1722 magn: 0.1552 constr: 0.0000 total cpu time spent up to now is 319.5 secs total energy = -465.24519349 Ry Harris-Foulkes estimate = -465.24518214 Ry estimated scf accuracy < 0.00012130 Ry total magnetization = 2.38 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.0 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0105 constr: 0.0000 atom: 2 charge: 13.9356 magn: 1.7135 constr: 0.0000 atom: 3 charge: 5.1717 magn: 0.1556 constr: 0.0000 atom: 4 charge: 5.1717 magn: 0.1556 constr: 0.0000 atom: 5 charge: 5.1717 magn: 0.1556 constr: 0.0000 total cpu time spent up to now is 325.0 secs total energy = -465.24517029 Ry Harris-Foulkes estimate = -465.24519961 Ry estimated scf accuracy < 0.00020579 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.5 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9357 magn: 1.7126 constr: 0.0000 atom: 3 charge: 5.1717 magn: 0.1565 constr: 0.0000 atom: 4 charge: 5.1717 magn: 0.1565 constr: 0.0000 atom: 5 charge: 5.1717 magn: 0.1565 constr: 0.0000 total cpu time spent up to now is 330.6 secs total energy = -465.24518403 Ry Harris-Foulkes estimate = -465.24518397 Ry estimated scf accuracy < 0.00000198 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 2.1 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 336.3 secs total energy = -465.24518420 Ry Harris-Foulkes estimate = -465.24518423 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 1.6 negative rho (up, down): 3.332E-02 3.322E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1571 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1571 constr: 0.0000 total cpu time spent up to now is 342.0 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 2.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7100 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 347.7 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 2.6E-09 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-12, avg # of iterations = 2.4 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 353.5 secs total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-13, avg # of iterations = 2.3 negative rho (up, down): 3.332E-02 3.321E-02 Magnetic moment per site: atom: 1 charge: 7.4794 magn: 0.0104 constr: 0.0000 atom: 2 charge: 13.9358 magn: 1.7101 constr: 0.0000 atom: 3 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 4 charge: 5.1716 magn: 0.1572 constr: 0.0000 atom: 5 charge: 5.1716 magn: 0.1572 constr: 0.0000 total cpu time spent up to now is 359.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -86.1984 -49.5351 -49.5351 -49.5351 -21.2920 -7.6435 -5.9454 -5.9454 -3.3595 -3.3595 -3.3595 6.4701 6.4701 6.4701 7.7302 7.7302 7.7302 8.9765 8.9765 9.2767 9.2767 9.2767 10.0985 10.0985 10.0985 16.4351 16.4351 17.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -86.1984 -49.5353 -49.5351 -49.5351 -21.2814 -7.6337 -6.0639 -5.9324 -3.3357 -3.3357 -3.1679 5.8217 6.4472 6.4472 7.4500 7.4500 7.7369 8.7320 8.9567 9.0453 9.4323 9.4323 10.1228 10.1228 10.6024 16.9366 16.9526 18.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -86.1984 -49.5356 -49.5350 -49.5350 -21.2602 -7.6564 -6.1904 -5.9062 -3.2873 -3.2873 -2.8518 4.8839 6.4295 6.4295 6.9768 6.9768 7.7504 8.1757 8.5756 8.9873 9.5239 9.5239 10.2953 10.2953 11.3724 17.9899 18.1258 20.1249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2273 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -86.1985 -49.5358 -49.5349 -49.5349 -21.2495 -7.6898 -6.2060 -5.8929 -3.2627 -3.2627 -2.7194 4.5058 6.4689 6.4689 6.7219 6.7219 7.7572 7.9072 8.3805 8.9865 9.5170 9.5170 10.4129 10.4129 11.6765 18.5280 18.8520 19.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0100 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -86.1984 -49.5352 -49.5352 -49.5350 -21.2713 -7.5918 -6.1358 -5.9690 -3.3120 -3.2434 -3.1084 5.7137 5.8967 6.4257 7.0293 7.2753 7.6721 8.6668 8.9490 9.3604 9.3666 9.5946 9.9726 10.1009 11.2319 17.3159 17.4398 18.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4930 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -86.1985 -49.5356 -49.5352 -49.5349 -21.2510 -7.5409 -6.2809 -5.9518 -3.2637 -3.2026 -2.9015 4.8568 5.8149 6.4003 6.4092 6.8779 7.6456 8.3952 8.8343 9.0463 9.7014 9.8527 10.1482 10.2136 12.0077 18.2073 18.6096 19.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2836 PWs) bands (ev): -86.1985 -49.5357 -49.5351 -49.5349 -21.2407 -7.5383 -6.3105 -5.9414 -3.2391 -3.1962 -2.8064 4.4803 5.8814 6.0631 6.4526 6.6400 7.6431 8.3111 8.7255 8.8895 9.6865 9.9544 10.3237 10.3386 12.3047 18.7616 19.3321 20.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5349 -21.2324 -7.2775 -6.4601 -6.0555 -3.2156 -3.0712 -2.9753 4.6707 5.0467 5.6273 6.3814 6.6420 7.5152 8.5220 8.9308 9.6548 9.9697 10.0287 10.1036 10.1044 13.0157 18.7555 19.8536 19.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -86.1985 -49.5357 -49.5355 -49.5348 -21.2230 -7.1292 -6.5084 -6.1581 -3.1911 -3.0683 -2.9514 4.3648 4.9602 5.3106 6.4118 6.4725 7.4741 8.7355 8.8277 9.6336 9.9748 10.1359 10.1695 10.3052 13.4313 19.2713 19.7030 20.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2832 PWs) bands (ev): -86.1985 -49.5356 -49.5356 -49.5348 -21.2141 -6.6025 -6.6025 -6.5979 -3.1666 -3.0060 -3.0060 4.1707 4.7033 5.0233 6.3873 6.3873 7.4102 8.9335 8.9335 9.7746 10.1026 10.1026 10.1623 10.4559 13.9304 19.4109 19.5661 21.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2839 PWs) bands (ev): -86.1984 -49.5352 -49.5352 -49.5352 -21.2616 -7.5313 -6.0954 -6.0954 -3.2771 -3.2771 -3.0129 5.5917 5.8987 5.8987 6.9606 6.9606 7.2598 9.0321 9.0321 9.4135 9.4910 9.4910 9.5680 11.2016 11.2016 17.7169 17.7169 19.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5557 0.5557 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -86.1985 -49.5355 -49.5351 -49.5351 -21.2420 -7.4276 -6.2911 -6.0102 -3.3496 -3.1581 -2.9129 4.8355 5.7263 5.9116 6.3899 6.5174 7.1236 8.9213 8.9223 9.2811 9.5264 9.9021 10.0975 11.1049 12.1905 18.4802 18.7394 19.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7398 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -86.1985 -49.5357 -49.5351 -49.5351 -21.2322 -7.3913 -6.3561 -5.9652 -3.3888 -3.0674 -2.9126 4.4600 5.9020 5.9178 5.9287 6.3333 7.1328 8.8302 8.9154 9.0919 9.5203 10.1715 10.4054 11.0048 12.5453 19.0421 19.2643 20.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8775 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -86.1985 -49.5355 -49.5355 -49.5351 -21.2241 -7.1632 -6.3815 -6.0847 -3.3747 -3.2012 -2.9558 4.6675 5.0506 5.6611 6.0043 6.4168 6.6539 9.0054 9.3301 9.7104 9.8662 9.9105 10.1395 11.4796 13.0037 18.9681 19.5029 19.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0960 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -86.1985 -49.5356 -49.5354 -49.5350 -21.2150 -6.9980 -6.4560 -6.1203 -3.4102 -3.1007 -3.0788 4.3515 4.9709 5.4527 6.0270 6.2401 6.5989 9.1985 9.2093 9.7368 9.9087 10.1242 10.3784 11.4665 13.4354 19.4760 19.5031 19.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1081 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -86.1986 -49.5356 -49.5356 -49.5350 -21.2064 -6.5097 -6.5097 -6.4968 -3.3234 -3.1784 -3.1784 4.1497 4.7064 5.2558 6.2214 6.2214 6.2684 9.3385 9.3385 9.8785 10.1564 10.1564 10.4787 11.4714 13.9328 19.1195 19.8771 20.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -86.1986 -49.5354 -49.5354 -49.5354 -21.2073 -6.8824 -6.2041 -6.2041 -3.4800 -3.4800 -3.1091 4.5404 5.0595 5.0595 5.8110 6.0998 6.0998 9.7981 9.7981 9.8144 10.0246 10.0246 10.2014 12.9662 12.9662 19.0821 19.1604 19.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -86.1986 -49.5356 -49.5354 -49.5354 -21.1989 -6.6607 -6.3489 -6.1016 -3.6326 -3.3994 -3.3077 4.2261 4.9408 5.0644 5.6725 5.9773 6.1141 9.8994 9.9016 10.0022 10.0462 10.1644 10.4362 12.9372 13.5525 18.9799 19.0453 19.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -86.1986 -49.5355 -49.5355 -49.5353 -21.1909 -6.2949 -6.2949 -6.2814 -3.6144 -3.5470 -3.5470 3.9928 4.7125 5.0324 5.6829 5.9758 5.9758 10.0674 10.0674 10.1195 10.3004 10.3004 10.5251 13.1966 13.9379 18.5542 18.8100 18.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -86.1986 -49.5355 -49.5355 -49.5355 -21.1831 -6.1660 -6.1660 -6.1660 -3.7503 -3.7503 -3.7503 3.7665 4.7156 4.7156 5.8781 5.8781 5.8781 10.2588 10.2588 10.2588 10.5487 10.5487 10.5487 13.9405 13.9405 18.2570 18.2570 18.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -83.7682 -47.2094 -47.2094 -47.2094 -21.2796 -7.3772 -5.6220 -5.6220 -3.3430 -3.3430 -3.3430 6.6648 6.6648 6.6648 9.6376 9.6376 9.6376 9.6432 9.6432 9.6432 10.3899 10.3899 10.3899 10.9760 10.9760 16.5138 16.5138 18.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9053 0.9053 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2849 PWs) bands (ev): -83.7682 -47.2096 -47.2093 -47.2093 -21.2692 -7.3729 -5.7578 -5.6085 -3.3196 -3.3196 -3.1328 6.2391 6.6622 6.6622 8.7767 8.7767 9.3706 9.4779 9.6491 10.0079 10.0079 10.7852 10.7852 10.9807 11.9311 17.0156 17.0525 18.6716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.9011 0.0001 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2846 PWs) bands (ev): -83.7683 -47.2101 -47.2093 -47.2093 -21.2484 -7.4084 -5.8998 -5.5814 -3.2722 -3.2722 -2.7985 5.5298 6.6603 6.6603 8.0911 8.0911 8.5788 8.9021 9.6722 9.8740 9.8740 10.9863 11.4197 11.4197 12.8288 18.1253 18.2142 19.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8960 0.1603 0.1603 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2826 PWs) bands (ev): -83.7683 -47.2104 -47.2092 -47.2092 -21.2378 -7.4485 -5.9187 -5.5677 -3.2480 -3.2480 -2.6623 5.2278 6.6624 6.6624 7.8300 7.8300 8.2201 8.6952 9.6838 9.7983 9.7983 10.9882 11.6700 11.6700 13.1540 18.6801 18.9572 19.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8942 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -83.7683 -47.2096 -47.2096 -47.2093 -21.2593 -7.3340 -5.8407 -5.6511 -3.2964 -3.2061 -3.0783 6.0318 6.4407 6.6771 8.0591 8.5095 9.1627 9.2777 9.5659 9.8505 10.6569 10.6942 10.7760 11.4507 12.4550 17.4207 17.5265 19.0523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9973 0.9907 0.1241 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3334 ( 2833 PWs) bands (ev): -83.7683 -47.2101 -47.2095 -47.2092 -21.2392 -7.2918 -6.0025 -5.6334 -3.2493 -3.1694 -2.8516 5.4318 6.3349 6.7171 7.2212 7.9554 8.8171 8.9284 9.4237 9.6720 10.6365 11.2484 11.3690 11.5599 13.3272 18.3337 18.7024 19.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.4589 0.2327 0.0425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2836 PWs) bands (ev): -83.7683 -47.2104 -47.2095 -47.2092 -21.2292 -7.2946 -6.0361 -5.6221 -3.2253 -3.1669 -2.7495 5.1484 6.3519 6.7467 6.8370 7.7047 8.6737 8.8545 9.3431 9.5228 10.6041 11.5384 11.5754 11.6178 13.6604 18.9068 19.4385 19.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0536 0.0357 0.0215 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2844 PWs) bands (ev): -83.7683 -47.2100 -47.2100 -47.2091 -21.2209 -7.0257 -6.2012 -5.7483 -3.2027 -3.0133 -2.9290 5.1018 5.9132 6.3320 6.8708 7.6527 8.3128 8.9231 9.3125 10.4231 11.2560 11.2822 11.2905 11.7938 14.2923 18.8658 19.9396 19.9485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4433 0.3901 0.3738 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2836 PWs) bands (ev): -83.7684 -47.2103 -47.2100 -47.2091 -21.2117 -6.8771 -6.2542 -5.8589 -3.1790 -3.0154 -2.8918 4.8664 5.8150 5.9764 6.9997 7.4589 8.0774 9.0783 9.2245 10.5315 11.2523 11.4446 11.5323 11.8394 14.7117 19.3997 19.7558 20.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4509 0.1307 0.0572 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2091 -21.2029 -6.3565 -6.3565 -6.3010 -3.1555 -2.9434 -2.9434 4.6335 5.6519 5.6602 7.3384 7.3384 7.5572 9.2736 9.2736 10.8524 11.4725 11.4969 11.4969 11.8969 15.2030 19.4554 19.6830 21.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9747 0.1024 0.0815 0.0815 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -83.7683 -47.2096 -47.2096 -47.2096 -21.2497 -7.2756 -5.7959 -5.7959 -3.2439 -3.2439 -2.9836 5.8424 6.4502 6.4502 8.0018 8.0018 8.2259 9.7091 9.7091 9.9422 10.6273 10.7772 10.7772 12.4412 12.4412 17.8144 17.8144 19.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3334 ( 2845 PWs) bands (ev): -83.7683 -47.2101 -47.2095 -47.2095 -21.2304 -7.1776 -6.0148 -5.7007 -3.3263 -3.1176 -2.8710 5.3390 6.2751 6.4762 7.1561 7.4317 8.1054 9.5501 9.5546 9.8396 10.7639 11.2248 11.3275 12.3927 13.5011 18.5978 18.8254 19.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.5077 0.3035 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -83.7683 -47.2103 -47.2094 -47.2094 -21.2207 -7.1453 -6.0865 -5.6497 -3.3714 -3.0348 -2.8572 5.0744 6.3335 6.4953 6.6788 7.2187 8.1427 9.4232 9.5154 9.6731 10.7783 11.4990 11.6371 12.3413 13.8832 19.1781 19.3443 20.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.0799 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334 0.3334 ( 2835 PWs) bands (ev): -83.7684 -47.2100 -47.2100 -47.2094 -21.2127 -6.9106 -6.1161 -5.7831 -3.3520 -3.1489 -2.9139 5.0292 5.9208 6.3685 6.5996 7.3358 7.4922 9.5274 9.7660 10.4276 11.2217 11.3381 11.3470 12.8368 14.2827 19.0624 19.5838 19.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5141 0.2846 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2840 PWs) bands (ev): -83.7684 -47.2102 -47.2099 -47.2093 -21.2038 -6.7435 -6.1975 -5.8203 -3.3888 -3.0452 -3.0351 4.7910 5.8242 6.1503 6.5972 7.1247 7.4615 9.6528 9.6588 10.5516 11.2992 11.4720 11.5900 12.8591 14.7168 19.5371 19.6106 19.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3567 0.1029 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -83.7684 -47.2102 -47.2102 -47.2093 -21.1953 -6.2570 -6.2570 -6.2014 -3.3080 -3.1209 -3.1209 4.5477 5.6557 5.9317 6.7882 7.1111 7.1111 9.7489 9.7489 10.8769 11.5434 11.5576 11.5576 12.9079 15.2047 19.1697 19.9805 20.2139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.0509 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2839 PWs) bands (ev): -83.7684 -47.2099 -47.2099 -47.2099 -21.1962 -6.6261 -5.9203 -5.9203 -3.4444 -3.4444 -3.0659 4.7350 5.9376 5.9376 6.5518 6.9460 6.9460 10.2132 10.2132 10.5939 11.3877 11.5019 11.5019 14.2518 14.2518 19.1513 19.2386 19.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.2040 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2852 PWs) bands (ev): -83.7684 -47.2101 -47.2099 -47.2098 -21.1879 -6.3969 -6.0810 -5.8040 -3.6099 -3.3539 -3.2666 4.4777 5.7994 5.9471 6.4292 6.8036 6.9668 10.2971 10.4465 10.6803 11.5360 11.5846 11.6766 14.2276 14.8318 19.0528 19.1261 19.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0550 0.0321 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2860 PWs) bands (ev): -83.7684 -47.2101 -47.2101 -47.2098 -21.1799 -6.0222 -6.0222 -5.9898 -3.5921 -3.5067 -3.5067 4.2141 5.6634 5.9021 6.4514 6.8119 6.8119 10.5720 10.5720 10.9271 11.7019 11.7019 11.7076 14.4857 15.2083 18.6155 18.8881 18.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9414 0.0069 0.0069 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -83.7685 -47.2101 -47.2101 -47.2101 -21.1721 -5.8768 -5.8768 -5.8768 -3.7252 -3.7252 -3.7252 3.9486 5.6672 5.6672 6.7000 6.7000 6.7000 10.9526 10.9526 10.9526 11.8032 11.8032 11.8032 15.2100 15.2100 18.3162 18.3162 18.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9242 0.9242 0.9242 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2285 ev ! total energy = -465.24518432 Ry Harris-Foulkes estimate = -465.24518432 Ry estimated scf accuracy < 3.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -255.40148176 Ry hartree contribution = 153.69666371 Ry xc contribution = -72.12634641 Ry ewald contribution = -291.40344746 Ry smearing contrib. (-TS) = -0.01057241 Ry total magnetization = 2.37 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.332E-02 3.321E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 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 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 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): 3.332E-02 3.321E-02 total stress (Ry/bohr**3) (kbar) P= -0.11 -0.00000072 0.00000000 0.00000000 -0.11 0.00 0.00 0.00000000 -0.00000072 0.00000000 0.00 -0.11 0.00 0.00000000 0.00000000 -0.00000072 0.00 0.00 -0.11 kinetic stress (kbar) 28973.49 0.00 0.00 0.00 28973.49 0.00 0.00 0.00 28973.49 local stress (kbar) -14756.35 -0.00 0.00 -0.00 -14756.35 -0.00 0.00 -0.00 -14756.35 nonloc. stress (kbar) 12910.59 0.00 0.00 0.00 12910.59 0.00 0.00 0.00 12910.59 hartree stress (kbar) 20812.37 0.00 -0.00 0.00 20812.37 -0.00 -0.00 -0.00 20812.37 exc-cor stress (kbar) -3180.89 -0.00 0.00 -0.00 -3180.89 0.00 0.00 0.00 -3180.89 corecor stress (kbar) -5299.80 0.00 0.00 0.00 -5299.80 0.00 0.00 0.00 -5299.80 ewald stress (kbar) -39459.51 0.00 0.00 0.00 -39459.51 0.00 0.00 0.00 -39459.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 15.56s CPU 15.72s WALL ( 2 calls) electrons : 246.98s CPU 249.33s WALL ( 3 calls) update_pot : 8.68s CPU 8.74s WALL ( 1 calls) forces : 30.83s CPU 30.99s WALL ( 3 calls) stress : 76.74s CPU 77.23s WALL ( 3 calls) Called by init_run: wfcinit : 1.08s CPU 1.10s WALL ( 2 calls) potinit : 2.56s CPU 2.61s WALL ( 2 calls) Called by electrons: c_bands : 48.28s CPU 48.68s WALL ( 43 calls) sum_band : 94.25s CPU 95.07s WALL ( 43 calls) v_of_rho : 18.54s CPU 18.91s WALL ( 46 calls) v_h : 0.65s CPU 0.66s WALL ( 46 calls) v_xc : 20.09s CPU 20.50s WALL ( 52 calls) newd : 87.80s CPU 88.32s WALL ( 46 calls) mix_rho : 2.63s CPU 2.67s WALL ( 43 calls) Called by c_bands: init_us_2 : 1.33s CPU 1.25s WALL ( 470 calls) cegterg : 43.34s CPU 43.62s WALL ( 215 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.02s WALL ( 215 calls) addusdens : 79.28s CPU 79.93s WALL ( 43 calls) Called by *egterg: h_psi : 35.47s CPU 35.64s WALL ( 717 calls) s_psi : 1.77s CPU 1.79s WALL ( 717 calls) g_psi : 0.24s CPU 0.28s WALL ( 492 calls) cdiaghg : 0.96s CPU 0.95s WALL ( 702 calls) cegterg:over : 1.68s CPU 1.67s WALL ( 492 calls) cegterg:upda : 1.29s CPU 1.29s WALL ( 492 calls) cegterg:last : 0.68s CPU 0.66s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 31.77s CPU 31.90s WALL ( 717 calls) h_psi:vnl : 3.50s CPU 3.51s WALL ( 717 calls) add_vuspsi : 1.68s CPU 1.82s WALL ( 717 calls) General routines calbec : 2.56s CPU 2.44s WALL ( 962 calls) fft : 10.44s CPU 10.48s WALL ( 1528 calls) ffts : 0.20s CPU 0.20s WALL ( 178 calls) fftw : 28.92s CPU 28.83s WALL ( 35968 calls) interpolate : 1.66s CPU 1.71s WALL ( 178 calls) Parallel routines fft_scatter : 4.88s CPU 5.20s WALL ( 37674 calls) PWSCF : 6m21.45s CPU 6m28.09s WALL This run was terminated on: 19: 7:57 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915885 resources: utime ~3080s, stime ~15s, Rss ~157856, inblocks ~255120, outblocks ~230976 ; . 119 aiida/nodes/b0/18/c449-3485-4a57-a15e-4c1a6446eac3/path/data-file.xml 1c9ead3b4e01bdc62adf05a5a72f21a8 5b963ad6513c0b917ee1c49a24c2119c91877715 ? ? ;
T T F F None free 7.128317604514616E+000 7.128317604514616E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.127705825053845E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.127705825053845E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.127705825053845E+000 1.000085831188294E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000085831188294E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000085831188294E+000 5 3 Co 5.893319500000000E+001 co_pbesol_v1.2.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 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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 2897 F 89775 22743 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 2 F 38 28 4.500000000000000E+001 4.126411249056166E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.666809718647156E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.333619437294312E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000429155941468E-001 1.388888888888888E-002 0.000000000000000E+000 1.666809718647156E-001 1.666809718647156E-001 5.555555555555554E-002 0.000000000000000E+000 1.666809718647156E-001 3.333619437294312E-001 1.111111111111111E-001 0.000000000000000E+000 1.666809718647156E-001 -5.000429155941468E-001 5.555555555555554E-002 0.000000000000000E+000 3.333619437294312E-001 3.333619437294312E-001 5.555555555555554E-002 0.000000000000000E+000 3.333619437294312E-001 -5.000429155941468E-001 5.555555555555554E-002 0.000000000000000E+000 -5.000429155941468E-001 -5.000429155941468E-001 1.388888888888888E-002 1.666809718647156E-001 1.666809718647156E-001 1.666809718647156E-001 3.703703703703703E-002 1.666809718647156E-001 1.666809718647156E-001 3.333619437294312E-001 1.111111111111111E-001 1.666809718647156E-001 1.666809718647156E-001 -5.000429155941468E-001 5.555555555555554E-002 1.666809718647156E-001 3.333619437294312E-001 3.333619437294312E-001 1.111111111111111E-001 1.666809718647156E-001 3.333619437294312E-001 -5.000429155941468E-001 1.111111111111111E-001 1.666809718647156E-001 -5.000429155941468E-001 -5.000429155941468E-001 2.777777777777777E-002 3.333619437294312E-001 3.333619437294312E-001 3.333619437294312E-001 3.703703703703703E-002 3.333619437294312E-001 3.333619437294312E-001 -5.000429155941468E-001 5.555555555555554E-002 3.333619437294312E-001 -5.000429155941468E-001 -5.000429155941468E-001 2.777777777777777E-002 -5.000429155941468E-001 -5.000429155941468E-001 -5.000429155941468E-001 4.629629629629629E-003 2897 2897 2849 2846 2826 2843 2833 2836 2844 2836 2832 2839 2845 2856 2835 2840 2868 2839 2852 2860 2872 ; . 120 aiida/nodes/b4/ . . ? ? . . 121 aiida/nodes/b4/66/ . . ? ? . . 122 aiida/nodes/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/ . . ? ? . . 123 aiida/nodes/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/path/ . . ? ? . . 124 aiida/nodes/b4/66/0010-4c8b-43b6-a0a7-cbe08c9ece74/path/co_pbesol_v1.2.uspp.F.UPF 3b4cd4e7cc7df4da9fdede0fd33e2193 f9270c953dd9ee2d24605be3a24da535415cbf30 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.47000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.50000000000 -8.15543718900 3P 3 1 6.00 0.00000000000 1.50000000000 -5.46466369300 3D 3 2 7.00 0.00000000000 1.55000000000 -1.24864962100 4S 4 0 1.00 0.00000000000 1.50000000000 -0.93772809000 4P 4 1 0.00 0.00000000000 1.50000000000 -0.54517107700 0 Version Number Co Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 17.00000000000 Z valence -296.94641770000 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 863 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 7.00 4S 0 1.00 4P 1 0.00 0.00000000000E+00 1.56928922518E-06 3.16540325955E-06 4.78880063578E-06 6.43994772451E-06 8.11931886837E-06 9.82739651818E-06 1.15646713716E-05 1.33316425141E-05 1.51288175622E-05 1.69567128096E-05 1.88158533753E-05 2.07067733542E-05 2.26300159713E-05 2.45861337367E-05 2.65756886054E-05 2.85992521379E-05 3.06574056649E-05 3.27507404540E-05 3.48798578799E-05 3.70453695967E-05 3.92478977141E-05 4.14880749758E-05 4.37665449414E-05 4.60839621712E-05 4.84409924143E-05 5.08383127999E-05 5.32766120317E-05 5.57565905860E-05 5.82789609126E-05 6.08444476397E-05 6.34537877820E-05 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-2.64660459188E-02 -2.78298722326E-02 -2.92632241432E-02 -3.07695730690E-02 -3.23525565498E-02 -3.40159852307E-02 -3.57638504149E-02 -3.76003316133E-02 -3.95298043512E-02 -4.15568483326E-02 -4.36862556057E-02 -4.59230389130E-02 -4.82724405971E-02 -5.07399410011E-02 -5.33312676562E-02 -5.60524041584E-02 -5.89095992382E-02 -6.19093760466E-02 -6.50585410968E-02 -6.83641934524E-02 -7.18337337574E-02 -7.54748729294E-02 -7.92956408498E-02 -8.33043945498E-02 -8.75098261897E-02 -9.19209701465E-02 -9.65472100074E-02 -1.01398284252E-01 -1.06484291293E-01 -1.11815693607E-01 -1.17403319885E-01 -1.23258366770E-01 -1.29392397693E-01 -1.35817340687E-01 -1.42545483292E-01 -1.49589465353E-01 -1.56962268220E-01 -1.64677201494E-01 -1.72747885079E-01 -1.81188227664E-01 -1.90012400050E-01 -1.99234803616E-01 -2.08870031785E-01 -2.18932826672E-01 -2.29438026003E-01 -2.40400504565E-01 -2.51835103730E-01 -2.63756554094E-01 -2.76179384110E-01 -2.89117819613E-01 -3.02585667564E-01 -3.16596187786E-01 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-6.84809057896E-01 -6.19348368556E-01 -5.49921726129E-01 -4.77097990115E-01 -4.01553894136E-01 -3.24068551408E-01 -2.45512231063E-01 -1.66828240468E-01 -8.90067603160E-02 -1.30495585596E-02 6.00752634019E-02 1.29488980506E-01 1.94468281722E-01 2.54520659914E-01 3.09466945049E-01 3.59527165299E-01 4.05403811650E-01 4.48353971425E-01 4.90238632273E-01 5.33533817474E-01 5.81284224520E-01 6.36976029861E-01 7.04302055285E-01 7.86790499914E-01 8.87269453882E-01 1.00714566940E+00 1.14549107962E+00 1.29795931639E+00 1.45560434592E+00 1.60375476641E+00 1.72122510875E+00 1.78034050508E+00 1.74854209688E+00 1.59277103647E+00 1.28842344557E+00 8.37864912574E-01 3.60094316453E-01 3.71956024621E-02 -3.12099148975E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.42730016905E+00 1 2 -4.06075877423E+00 2 2 2.30037533731E+00 3 3 1.31227964442E+01 3 4 -2.04495388774E+01 4 4 3.02235200579E+01 5 5 5.88149120129E+01 5 6 6.61594239865E+01 6 6 7.43079317998E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -2.71781878689E-02 Q_int 0.00000000000E+00 1.21428269440E-11 4.94051145221E-11 1.13075192078E-10 2.04493027128E-10 3.25052129183E-10 4.76201521326E-10 6.59447781904E-10 8.76357158813E-10 1.12855775889E-09 1.41774181503E-09 1.74566803384E-09 2.11416402648E-09 2.52512882574E-09 2.98053549232E-09 3.48243381346E-09 4.03295309700E-09 4.63430506447E-09 5.28878684642E-09 5.99878408367E-09 6.76677413817E-09 7.59532941731E-09 8.48712081558E-09 9.44492127774E-09 1.04716094877E-08 1.15701736874E-08 1.27437156305E-08 1.39954546754E-08 1.53287320223E-08 1.67470150992E-08 1.82539021032E-08 1.98531267007E-08 2.15485628931E-08 2.33442300542E-08 2.52442981438E-08 2.72530931052E-08 2.93751024520E-08 3.16149810510E-08 3.39775571086E-08 3.64678383666E-08 3.90910185159E-08 4.18524838349E-08 4.47578200610E-08 4.78128195025E-08 5.10234883999E-08 5.43960545457E-08 5.79369751697E-08 6.16529451020E-08 6.55509052204E-08 6.96380511946E-08 7.39218425353E-08 7.84100119605E-08 8.31105750891E-08 8.80318404733E-08 9.31824199823E-08 9.85712395477E-08 1.04207550285E-07 1.10100940005E-07 1.16261345123E-07 1.22699062989E-07 1.29424764645E-07 1.36449508028E-07 1.43784751634E-07 1.51442368659E-07 1.59434661634E-07 1.67774377568E-07 1.76474723618E-07 1.85549383312E-07 1.95012533330E-07 2.04878860873E-07 2.15163581636E-07 2.25882458408E-07 2.37051820322E-07 2.48688582766E-07 2.60810268003E-07 2.73435026492E-07 2.86581658961E-07 3.00269639248E-07 3.14519137931E-07 3.29351046787E-07 3.44787004095E-07 3.60849420823E-07 3.77561507724E-07 3.94947303378E-07 4.13031703201E-07 4.31840489467E-07 4.51400362378E-07 4.71738972202E-07 4.92884952537E-07 5.14867954728E-07 5.37718683479E-07 5.61468933700E-07 5.86151628636E-07 6.11800859319E-07 6.38451925390E-07 6.66141377339E-07 6.94907060206E-07 7.24788158805E-07 7.55825244515E-07 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