#------------------------------------------------------------------------------ #$Date: 2016-11-21 13:05:34 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1666 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000008.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_10000008 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 'Ca Ge O3' _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 0.6.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.7397576908 _cell_length_b 3.7397576908 _cell_length_c 3.7397576908 _cell_volume 52.303 _cod_data_source_file deposit.cif _cod_data_source_block 10000008 _cod_depositor_comments ;Redepositing after software update on TCOD, previous software used to corrupt input CIF due to a bug Updating the author list, fixing _integration_grid_* tag names. ; _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 195.79 _tcod_database_code 10000008 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -5159.77419242 _dft_1e_energy -2050.6775885 _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 42.0 _dft_correlation_energy -1199.60516674 _dft_ewald_energy -3378.15305717 _dft_fermi_energy 10.8362247138 _dft_hartree_energy 1468.66190708 _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 Ca1 0.0 0.0 0.0 Ca Ge1 0.5 0.5 0.5 Ge 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' b1cc6fcc-c54f-4b07-a62c-87f42b6e459d ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 30d66a44-547d-4d86-a517-9097e6ce7d5d ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' 6bdd6b02-e7f2-4548-b14f-d8aed5acd97f ; ; ; ; ; ; 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_role _tcod_file_contents _tcod_file_content_encoding 0 0/ . . ? . . 1 0/.aiida/ . . input . . 2 0/.aiida/calcinfo.json d629b7e300ca6d4f736c5489eec29b0a ef81b1b362806bd5273df833a7285e293d390a3b 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/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/1e/e6/e520-d8fb-4bd8-9af0-1cd2e2c6bcda/path/ge_pbesol_v1.uspp.F.UPF", "./pseudo/ge_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "b1cc6fcc-c54f-4b07-a62c-87f42b6e459d"}' . 3 0/.aiida/job_tmpl.json a05157560974c82aa20c754b248cfb6d f4c17b6b49ef3175208088a32c9ef4b973af592b 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-34258", "stdin_name": null}' . 4 0/_aiidasubmit.sh f6238286191d597c56d4fe464d772da6 3f2b693afeefe35e2807572119760f1de31a929c script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34258" #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 fd1b38d718f57192b0fbbfef38728492 847c18b97046f576b9e6a40ea7fc098adb24557d input ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 1 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization = 0.0000000000d+00 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Ca 40.078 ca_pbesol_v1.uspp.F.UPF Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Ca 0.0000000000 0.0000000000 0.0000000000 Ge 1.8914371050 1.8914371050 1.8914371050 O 1.8914371050 1.8914371050 0.0000000000 O 1.8914371050 0.0000000000 1.8914371050 O 0.0000000000 1.8914371050 1.8914371050 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7828742100 0.0000000000 0.0000000000 0.0000000000 3.7828742100 0.0000000000 0.0000000000 0.0000000000 3.7828742100 ; . 6 0/out/ . . input . . 7 0/pseudo/ . . input . . 8 0/aiida.out 79cb696350d29e96ac1cf4cb6a7e1c0e 05bb194ab02d48ecb0595200cc416c415fdf1106 output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:39:31 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 2441 973 293 90687 22983 3791 bravais-lattice index = 0 lattice parameter (alat) = 7.1486 a.u. unit-cell volume = 365.3106 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.148596 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 90687 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 2897, 25) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.69 Mb ( 90687) G-vector shells 0.69 Mb ( 90687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.42 Mb ( 2897, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -378.79849870 Ry Harris-Foulkes estimate = -379.50725273 Ry estimated scf accuracy < 0.94915710 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.5 total cpu time spent up to now is 18.1 secs total energy = -378.98892089 Ry Harris-Foulkes estimate = -379.53740030 Ry estimated scf accuracy < 1.15354712 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 2.9 total cpu time spent up to now is 22.0 secs total energy = -379.23187522 Ry Harris-Foulkes estimate = -379.23564623 Ry estimated scf accuracy < 0.00904598 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25.9 secs total energy = -379.23402353 Ry Harris-Foulkes estimate = -379.23414059 Ry estimated scf accuracy < 0.00047634 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -379.23409404 Ry Harris-Foulkes estimate = -379.23410873 Ry estimated scf accuracy < 0.00002435 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 2.4 total cpu time spent up to now is 33.6 secs total energy = -379.23409884 Ry Harris-Foulkes estimate = -379.23409874 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 37.5 secs total energy = -379.23409897 Ry Harris-Foulkes estimate = -379.23409896 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.3 total cpu time spent up to now is 41.4 secs total energy = -379.23409898 Ry Harris-Foulkes estimate = -379.23409898 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 2.8 total cpu time spent up to now is 45.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.9149 -14.5193 -14.5193 -14.1938 -14.1938 -14.1938 -9.9721 -9.9721 -9.9721 -9.7553 -6.0631 -6.0631 3.2888 3.2888 3.2888 8.4919 8.4919 8.4919 8.7739 8.7739 8.7739 10.2538 14.6677 14.6677 15.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3279 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2869 PWs) bands (ev): -28.9124 -14.5189 -14.4949 -14.1961 -14.1961 -14.1936 -10.2518 -9.9657 -9.9657 -9.3588 -6.3533 -6.0506 3.3536 3.3536 3.3632 7.9899 8.2419 8.3307 8.3307 8.6705 8.6705 11.4111 15.0019 15.0882 16.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2862 PWs) bands (ev): -28.9073 -14.5181 -14.4464 -14.2007 -14.2007 -14.1935 -10.4814 -9.9529 -9.9529 -8.7623 -7.0566 -6.0255 3.4913 3.4913 3.5833 7.0002 7.8078 8.0062 8.0062 8.4869 8.4869 13.4622 15.7760 15.8821 16.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2874 PWs) bands (ev): -28.9047 -14.5177 -14.4224 -14.2031 -14.2031 -14.1934 -10.5597 -9.9465 -9.9465 -8.2310 -7.6727 -6.0127 3.5651 3.5651 3.7433 6.5545 7.6147 7.8466 7.8466 8.3997 8.3997 14.7940 16.2135 16.2652 16.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2875 PWs) bands (ev): -28.9099 -14.5068 -14.4814 -14.1983 -14.1961 -14.1958 -10.3022 -10.0318 -9.9599 -9.1279 -6.4458 -6.2167 2.6597 3.4308 4.2585 7.3283 7.9057 8.1935 8.4437 8.5323 8.8657 12.1137 15.2885 15.3606 16.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2862 PWs) bands (ev): -28.9049 -14.5018 -14.4353 -14.2028 -14.2005 -14.1957 -10.4298 -10.0414 -9.9482 -8.6391 -7.0344 -6.2648 2.3420 3.5975 5.0236 6.5288 7.4830 7.8987 8.2902 8.3592 8.8017 13.8513 15.9056 16.1071 16.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2872 PWs) bands (ev): -28.9024 -14.5009 -14.4109 -14.2051 -14.2028 -14.1955 -10.4894 -10.0295 -9.9423 -8.1876 -7.5816 -6.2621 2.2798 3.6882 5.3524 6.1854 7.2843 7.7432 8.1807 8.3449 8.6588 15.1251 16.3375 16.5226 16.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2870 PWs) bands (ev): -28.9001 -14.4833 -14.3991 -14.2071 -14.2002 -14.1998 -10.3395 -10.1698 -9.9386 -8.3270 -7.0723 -6.7639 1.6681 3.8351 5.8327 6.3039 7.4264 7.6806 7.8946 8.2650 9.3029 15.0184 16.1549 16.8045 16.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2858 PWs) bands (ev): -28.8978 -14.4787 -14.3761 -14.2090 -14.2022 -14.1998 -10.3348 -10.1803 -9.9338 -8.0169 -7.4133 -6.8586 1.4663 3.9709 5.5542 6.8410 7.3995 7.5477 7.7123 8.2160 9.4128 16.1353 16.5080 16.6225 17.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2864 PWs) bands (ev): -28.8954 -14.4722 -14.3539 -14.2111 -14.2018 -14.2018 -10.2497 -10.2497 -9.9296 -7.7614 -7.3345 -7.3345 1.2064 4.1383 5.2956 7.4549 7.4549 7.4942 7.4942 8.0955 9.7016 16.3783 16.6072 17.4545 17.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2857 PWs) bands (ev): -28.9074 -14.4810 -14.4810 -14.1982 -14.1982 -14.1981 -10.3171 -10.0182 -10.0182 -8.9539 -6.4495 -6.4495 1.9909 4.3347 4.3347 7.0270 7.5898 7.5898 8.7914 8.8151 8.8151 12.6251 15.5071 15.5071 16.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2861 PWs) bands (ev): -28.9026 -14.4801 -14.4294 -14.2032 -14.2023 -14.1980 -10.3827 -10.0532 -9.9906 -8.5382 -7.0346 -6.4573 1.4943 4.5042 5.3313 6.3861 6.9784 7.5712 8.6554 8.7015 8.8729 14.1369 16.0491 16.0710 16.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2880 PWs) bands (ev): -28.9001 -14.4797 -14.4037 -14.2058 -14.2044 -14.1979 -10.4246 -10.0487 -9.9767 -8.1427 -7.5297 -6.4613 1.3604 4.6007 5.7335 6.0974 6.7342 7.7552 8.3061 8.6467 8.8373 15.3668 16.3581 16.4868 16.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2871 PWs) bands (ev): -28.8979 -14.4551 -14.3988 -14.2073 -14.2026 -14.2025 -10.2973 -10.1378 -9.9849 -8.2608 -7.1091 -6.8750 0.7286 5.0342 5.8996 6.3008 6.8157 7.2293 8.6210 8.7751 9.3223 15.1352 16.2220 16.4853 16.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2860 PWs) bands (ev): -28.8956 -14.4506 -14.3753 -14.2095 -14.2048 -14.2025 -10.2835 -10.1513 -9.9733 -7.9730 -7.4336 -6.9591 0.4807 5.2047 5.6698 6.6215 6.6299 7.5800 8.4463 8.7024 9.4465 16.1616 16.5071 16.5325 16.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -28.8933 -14.4430 -14.3539 -14.2117 -14.2048 -14.2048 -10.2066 -10.2066 -9.9643 -7.7174 -7.3887 -7.3887 0.1812 5.4207 5.4557 6.6576 6.6576 8.1016 8.4668 8.4668 9.7274 16.2439 16.7577 16.7908 16.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2857 PWs) bands (ev): -28.8934 -14.3982 -14.3982 -14.2081 -14.2081 -14.2067 -10.2112 -10.0714 -10.0714 -8.0586 -7.1853 -7.1853 -0.2858 5.9333 6.2230 6.2230 6.8992 6.8992 9.1959 9.1959 9.4458 15.4605 16.2452 16.2452 16.6013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.5000 ( 2876 PWs) bands (ev): -28.8912 -14.3979 -14.3693 -14.2109 -14.2096 -14.2079 -10.1740 -10.1050 -10.0368 -7.8293 -7.4780 -7.2250 -0.6479 5.8466 6.1446 6.2669 6.8431 7.6885 9.2125 9.2588 9.5773 15.7735 16.0426 16.2297 17.0179 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 0.9989 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2892 PWs) bands (ev): -28.8890 -14.3838 -14.3538 -14.2129 -14.2107 -14.2107 -10.1153 -10.1153 -10.0329 -7.6184 -7.5023 -7.5023 -1.0679 5.7879 6.1375 6.1375 7.2696 8.1137 9.3902 9.3902 9.7800 15.7058 15.7988 15.7988 17.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9781 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -28.8869 -14.3537 -14.3537 -14.2135 -14.2135 -14.2135 -10.0667 -10.0667 -10.0667 -7.5622 -7.5622 -7.5622 -1.5540 5.9609 5.9609 5.9609 8.1198 8.1198 9.8069 9.8069 9.8069 15.3401 15.3401 15.3401 17.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9697 0.9697 0.9697 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1680 ev ! total energy = -379.23409898 Ry Harris-Foulkes estimate = -379.23409898 Ry estimated scf accuracy < 4.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -154.95919980 Ry hartree contribution = 109.22882022 Ry xc contribution = -88.04383099 Ry ewald contribution = -245.45973437 Ry smearing contrib. (-TS) = -0.00015403 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -59.90 -0.00040718 0.00000000 0.00000000 -59.90 0.00 0.00 0.00000000 -0.00040718 0.00000000 0.00 -59.90 0.00 0.00000000 0.00000000 -0.00040718 0.00 0.00 -59.90 kinetic stress (kbar) 20609.23 0.00 0.00 0.00 20609.23 0.00 0.00 0.00 20609.23 local stress (kbar) 215.96 0.00 -0.00 0.00 215.96 0.00 -0.00 0.00 215.96 nonloc. stress (kbar) 5599.90 0.00 0.00 0.00 5599.90 0.00 0.00 0.00 5599.90 hartree stress (kbar) 14661.60 -0.00 0.00 -0.00 14661.60 0.00 0.00 0.00 14661.60 exc-cor stress (kbar) 4107.70 0.00 0.00 0.00 4107.70 0.00 0.00 0.00 4107.70 corecor stress (kbar) -12306.65 -0.00 -0.00 -0.00 -12306.65 0.00 -0.00 0.00 -12306.65 ewald stress (kbar) -32947.64 0.00 0.00 0.00 -32947.64 0.00 0.00 0.00 -32947.64 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -379.2340989788 Ry new trust radius = 0.0389125299 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 354.26772 a.u.^3 ( 52.49706 Ang^3 ) CELL_PARAMETERS (angstrom) 3.744366276 0.000000000 0.000000000 0.000000000 3.744366276 0.000000000 0.000000000 0.000000000 3.744366276 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.872183138 1.872183138 1.872183138 O 1.872183138 1.872183138 0.000000000 O 1.872183138 0.000000000 1.872183138 O 0.000000000 1.872183138 1.872183138 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 40.69100, renormalised to 42.00000 total cpu time spent up to now is 85.6 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 total cpu time spent up to now is 90.1 secs total energy = -379.09945735 Ry Harris-Foulkes estimate = -383.54088386 Ry estimated scf accuracy < 0.07968559 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 4.7 total cpu time spent up to now is 94.2 secs total energy = -379.22788666 Ry Harris-Foulkes estimate = -379.30526453 Ry estimated scf accuracy < 0.20035652 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.0 total cpu time spent up to now is 98.1 secs total energy = -379.24112592 Ry Harris-Foulkes estimate = -379.24747013 Ry estimated scf accuracy < 0.02327220 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 1.4 total cpu time spent up to now is 101.8 secs total energy = -379.23770680 Ry Harris-Foulkes estimate = -379.24176481 Ry estimated scf accuracy < 0.01270266 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 1.2 total cpu time spent up to now is 105.5 secs total energy = -379.23548182 Ry Harris-Foulkes estimate = -379.23821072 Ry estimated scf accuracy < 0.00409781 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 3.0 total cpu time spent up to now is 109.5 secs total energy = -379.23662488 Ry Harris-Foulkes estimate = -379.23673803 Ry estimated scf accuracy < 0.00021194 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 113.3 secs total energy = -379.23665945 Ry Harris-Foulkes estimate = -379.23666168 Ry estimated scf accuracy < 0.00000416 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.3 secs total energy = -379.23665884 Ry Harris-Foulkes estimate = -379.23666424 Ry estimated scf accuracy < 0.00000839 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 2.5 total cpu time spent up to now is 121.1 secs total energy = -379.23666082 Ry Harris-Foulkes estimate = -379.23666079 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.0 secs total energy = -379.23666075 Ry Harris-Foulkes estimate = -379.23666083 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.5 total cpu time spent up to now is 128.9 secs total energy = -379.23666077 Ry Harris-Foulkes estimate = -379.23666078 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 3.1 total cpu time spent up to now is 132.8 secs total energy = -379.23666078 Ry Harris-Foulkes estimate = -379.23666078 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-13, avg # of iterations = 1.3 total cpu time spent up to now is 136.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.3685 -14.0309 -14.0309 -13.6623 -13.6623 -13.6623 -9.5379 -9.4347 -9.4347 -9.4347 -5.6254 -5.6254 3.5741 3.5741 3.5741 8.8854 8.8854 8.8854 9.2034 9.2034 9.2034 11.0961 15.1426 15.1426 16.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0409 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2869 PWs) bands (ev): -28.3655 -14.0304 -14.0034 -13.6650 -13.6650 -13.6622 -9.8572 -9.4272 -9.4272 -8.9986 -5.9369 -5.6117 3.6391 3.6391 3.6890 8.4517 8.6209 8.7186 8.7186 9.0933 9.0933 12.2041 15.4915 15.5852 16.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3368 ( 2862 PWs) bands (ev): -28.3595 -14.0294 -13.9491 -13.6706 -13.6706 -13.6620 -10.0840 -9.4122 -9.4122 -8.3976 -6.6861 -5.5840 3.7770 3.7770 3.9942 7.4162 8.1633 8.3891 8.3891 8.8933 8.8933 14.2711 16.3073 16.4189 16.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5051 ( 2874 PWs) bands (ev): -28.3564 -14.0290 -13.9223 -13.6734 -13.6734 -13.6619 -10.1593 -9.4046 -9.4046 -7.8264 -7.3628 -5.5700 3.8506 3.8506 4.2069 6.9310 7.9605 8.2291 8.2291 8.7972 8.7972 15.6356 16.7686 16.8210 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2875 PWs) bands (ev): -28.3626 -14.0168 -13.9881 -13.6677 -13.6651 -13.6647 -9.9066 -9.5053 -9.4204 -8.7560 -6.0344 -5.7919 2.9775 3.7177 4.5868 7.7359 8.2956 8.5738 8.8410 8.9490 9.2940 12.9100 15.7901 15.8662 16.9595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3368 ( 2862 PWs) bands (ev): -28.3567 -14.0111 -13.9361 -13.6730 -13.6703 -13.6646 -10.0205 -9.5204 -9.4067 -8.2687 -6.6603 -5.8444 2.6934 3.8873 5.3925 6.8975 7.8548 8.2727 8.6888 8.7579 9.2205 14.6665 16.4357 16.6494 17.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5051 ( 2872 PWs) bands (ev): -28.3537 -14.0101 -13.9086 -13.6756 -13.6730 -13.6644 -10.0742 -9.5072 -9.3998 -7.7966 -7.2518 -5.8418 2.6500 3.9795 5.7479 6.5306 7.6470 8.1174 8.5680 8.7488 9.0624 15.9699 16.8922 17.0870 17.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368 0.3368 ( 2870 PWs) bands (ev): -28.3511 -13.9906 -13.8940 -13.6778 -13.6699 -13.6694 -9.9017 -9.6717 -9.3956 -7.9648 -6.6912 -6.3859 2.0431 4.1345 6.1572 6.6981 7.8058 8.0407 8.2747 8.6798 9.7358 15.8387 16.7039 17.3709 17.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368-0.5051 ( 2858 PWs) bands (ev): -28.3483 -13.9854 -13.8676 -13.6801 -13.6722 -13.6694 -9.8808 -9.6881 -9.3901 -7.6633 -7.0524 -6.4803 1.8534 4.2761 5.8631 7.2454 7.7826 7.9067 8.0773 8.6400 9.8467 16.9319 17.0616 17.2583 17.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5051-0.5051 ( 2864 PWs) bands (ev): -28.3456 -13.9782 -13.8418 -13.6825 -13.6718 -13.6718 -9.7697 -9.7697 -9.3852 -7.4485 -6.9608 -6.9608 1.6010 4.4526 5.5920 7.8069 7.8069 7.8852 7.8852 8.5487 10.1476 16.9398 17.1612 18.0575 18.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2857 PWs) bands (ev): -28.3597 -13.9876 -13.9876 -13.6676 -13.6676 -13.6674 -9.9151 -9.4889 -9.4889 -8.5796 -6.0401 -6.0401 2.2953 4.6645 4.6645 7.4336 7.9515 7.9515 9.1975 9.2411 9.2411 13.4277 16.0156 16.0156 16.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3368 ( 2861 PWs) bands (ev): -28.3539 -13.9864 -13.9292 -13.6734 -13.6723 -13.6673 -9.9618 -9.5351 -9.4557 -8.1697 -6.6609 -6.0521 1.8168 4.8369 5.7069 6.7501 7.3236 7.9401 9.0788 9.1138 9.2832 14.9563 16.5835 16.6053 17.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5051 ( 2880 PWs) bands (ev): -28.3511 -13.9859 -13.9001 -13.6764 -13.6747 -13.6672 -9.9951 -9.5324 -9.4389 -7.7638 -7.1901 -6.0583 1.6961 4.9349 6.1316 6.4389 7.0744 8.1434 8.7089 9.0542 9.2441 16.2133 16.9108 17.0437 17.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368 0.3368 ( 2871 PWs) bands (ev): -28.3485 -13.9583 -13.8937 -13.6782 -13.6727 -13.6726 -9.8485 -9.6326 -9.4493 -7.9053 -6.7367 -6.5037 1.0522 5.3926 6.2288 6.6848 7.1690 7.6025 9.0319 9.1952 9.7545 15.9613 16.7672 17.0432 17.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368-0.5051 ( 2860 PWs) bands (ev): -28.3457 -13.9531 -13.8667 -13.6807 -13.6752 -13.6726 -9.8175 -9.6528 -9.4353 -7.6260 -7.0784 -6.5916 0.8095 5.5709 5.9860 6.9776 6.9926 7.9960 8.8498 9.1181 9.8817 16.9455 17.1017 17.1139 17.3346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5051-0.5051 ( 2868 PWs) bands (ev): -28.3431 -13.9446 -13.8418 -13.6832 -13.6753 -13.6753 -9.7169 -9.7169 -9.4248 -7.4038 -7.0271 -7.0271 0.5110 5.7626 5.7996 7.0082 7.0082 8.5551 8.8703 8.8703 10.1748 16.8089 17.3165 17.4024 17.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368 0.3368 ( 2857 PWs) bands (ev): -28.3432 -13.8929 -13.8929 -13.6792 -13.6792 -13.6775 -9.7357 -9.5504 -9.5504 -7.7190 -6.8319 -6.8319 0.0084 6.2656 6.5746 6.5746 7.3028 7.3028 9.6280 9.6280 9.8809 16.1998 16.8100 16.8100 17.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368-0.5051 ( 2876 PWs) bands (ev): -28.3406 -13.8926 -13.8598 -13.6825 -13.6809 -13.6790 -9.6791 -9.5948 -9.5070 -7.4985 -7.1363 -6.8818 -0.3608 6.1750 6.4826 6.6136 7.2607 8.1304 9.6442 9.6903 10.0182 16.4089 16.6312 16.8112 17.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3368-0.5051-0.5051 ( 2892 PWs) bands (ev): -28.3381 -13.8764 -13.8417 -13.6848 -13.6823 -13.6823 -9.6029 -9.6029 -9.5025 -7.3023 -7.1684 -7.1684 -0.7939 6.1166 6.4794 6.4794 7.7037 8.5679 9.8267 9.8267 10.2306 16.2891 16.3941 16.3941 17.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.0000 0.0000 0.0000 0.0000 k =-0.5051-0.5051-0.5051 ( 2872 PWs) bands (ev): -28.3355 -13.8416 -13.8416 -13.6856 -13.6856 -13.6856 -9.5408 -9.5408 -9.5408 -7.2441 -7.2441 -7.2441 -1.3006 6.3008 6.3008 6.3008 8.5744 8.5744 10.2591 10.2591 10.2591 15.9240 15.9240 15.9240 17.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7613 ev ! total energy = -379.23666078 Ry Harris-Foulkes estimate = -379.23666078 Ry estimated scf accuracy < 5.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -151.17931406 Ry hartree contribution = 108.08263401 Ry xc contribution = -88.15585322 Ry ewald contribution = -247.98409942 Ry smearing contrib. (-TS) = -0.00002809 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -6.53 -0.00004439 0.00000000 0.00000000 -6.53 0.00 0.00 0.00000000 -0.00004439 0.00000000 0.00 -6.53 0.00 0.00000000 0.00000000 -0.00004439 0.00 0.00 -6.53 kinetic stress (kbar) 21320.69 0.00 0.00 0.00 21320.69 0.00 0.00 0.00 21320.69 local stress (kbar) 732.53 0.00 0.00 0.00 732.53 -0.00 0.00 -0.00 732.53 nonloc. stress (kbar) 5773.22 0.00 0.00 0.00 5773.22 0.00 0.00 0.00 5773.22 hartree stress (kbar) 14959.97 0.00 -0.00 0.00 14959.97 0.00 -0.00 0.00 14959.97 exc-cor stress (kbar) 4222.71 0.00 0.00 0.00 4222.71 0.00 0.00 0.00 4222.71 corecor stress (kbar) -12691.60 0.00 0.00 0.00 -12691.60 -0.00 0.00 -0.00 -12691.60 ewald stress (kbar) -34324.06 0.00 0.00 0.00 -34324.06 0.00 0.00 0.00 -34324.06 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -379.2340989788 Ry enthalpy new = -379.2366607750 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0046295571 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 352.96226 a.u.^3 ( 52.30361 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739761357 0.000000000 0.000000000 0.000000000 3.739761357 0.000000000 0.000000000 0.000000000 3.739761357 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 -0.000000000 0.000000000 Ge 1.869880678 1.869880678 1.869880678 O 1.869880678 1.869880678 0.000000000 O 1.869880678 0.000000000 1.869880678 O 0.000000000 1.869880678 1.869880678 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 41.84468, renormalised to 42.00000 total cpu time spent up to now is 177.4 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.3 total cpu time spent up to now is 181.4 secs total energy = -379.23461408 Ry Harris-Foulkes estimate = -379.74824888 Ry estimated scf accuracy < 0.00119753 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 4.0 total cpu time spent up to now is 185.5 secs total energy = -379.23658681 Ry Harris-Foulkes estimate = -379.23774331 Ry estimated scf accuracy < 0.00297447 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 2.5 total cpu time spent up to now is 189.4 secs total energy = -379.23675941 Ry Harris-Foulkes estimate = -379.23686071 Ry estimated scf accuracy < 0.00037840 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 193.0 secs total energy = -379.23670673 Ry Harris-Foulkes estimate = -379.23676963 Ry estimated scf accuracy < 0.00020679 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-07, avg # of iterations = 1.1 total cpu time spent up to now is 196.7 secs total energy = -379.23667846 Ry Harris-Foulkes estimate = -379.23671476 Ry estimated scf accuracy < 0.00007023 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.2 total cpu time spent up to now is 200.6 secs total energy = -379.23668931 Ry Harris-Foulkes estimate = -379.23668841 Ry estimated scf accuracy < 0.00000233 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 2.3 total cpu time spent up to now is 204.3 secs total energy = -379.23668675 Ry Harris-Foulkes estimate = -379.23668954 Ry estimated scf accuracy < 0.00000494 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 2.1 total cpu time spent up to now is 208.2 secs total energy = -379.23668751 Ry Harris-Foulkes estimate = -379.23668755 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 212.1 secs total energy = -379.23668753 Ry Harris-Foulkes estimate = -379.23668756 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 215.9 secs total energy = -379.23668753 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 5.8E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.8 total cpu time spent up to now is 219.7 secs total energy = -379.23668754 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 3.2E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.5 total cpu time spent up to now is 223.6 secs total energy = -379.23668754 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 2.3E-11 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.5 total cpu time spent up to now is 227.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.3022 -13.9708 -13.9708 -13.5966 -13.5966 -13.5966 -9.5113 -9.3695 -9.3695 -9.3695 -5.5716 -5.5716 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1995 15.2003 15.2003 16.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2869 PWs) bands (ev): -28.2992 -13.9702 -13.9429 -13.5994 -13.5994 -13.5965 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5077 8.6670 8.7658 8.7658 9.1449 9.1449 12.3020 15.5510 15.6456 16.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3372 ( 2862 PWs) bands (ev): -28.2930 -13.9692 -13.8878 -13.6050 -13.6050 -13.5963 -10.0376 -9.3466 -9.3466 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3706 16.3720 16.4842 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5058 ( 2874 PWs) bands (ev): -28.2899 -13.9688 -13.8607 -13.6079 -13.6079 -13.5962 -10.1122 -9.3389 -9.3389 -7.7755 -7.3250 -5.5156 3.8857 3.8857 4.2638 6.9771 8.0025 8.2758 8.2758 8.8457 8.8457 15.7391 16.8360 16.8887 16.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2875 PWs) bands (ev): -28.2962 -13.9564 -13.9273 -13.6021 -13.5995 -13.5991 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7398 3.0165 3.7530 4.6272 7.7852 8.3433 8.6202 8.8893 8.9999 9.3463 13.0081 15.8511 15.9277 17.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3372 ( 2862 PWs) bands (ev): -28.2902 -13.9507 -13.8746 -13.6075 -13.6047 -13.5989 -9.9727 -9.4575 -9.3410 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9425 7.9003 8.3183 8.7374 8.8065 9.2717 14.7667 16.5002 16.7153 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5058 ( 2872 PWs) bands (ev): -28.2871 -13.9496 -13.8467 -13.6102 -13.6075 -13.5987 -10.0252 -9.4441 -9.3340 -7.7474 -7.2113 -5.7902 2.6953 4.0152 5.7966 6.5728 7.6913 8.1630 8.6152 8.7981 9.1117 16.0737 16.9596 17.1556 17.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3372 0.3372 ( 2870 PWs) bands (ev): -28.2845 -13.9299 -13.8317 -13.6124 -13.6043 -13.6038 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1713 6.1968 6.7465 7.8521 8.0846 8.3210 8.7305 9.7887 15.9387 16.7712 17.4397 17.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3372-0.5058 ( 2858 PWs) bands (ev): -28.2816 -13.9246 -13.8049 -13.6148 -13.6067 -13.6038 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9010 4.3136 5.9008 7.2949 7.8294 7.9504 8.1218 8.6920 9.8996 17.0228 17.1289 17.3426 17.8100 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5058-0.5058 ( 2864 PWs) bands (ev): -28.2788 -13.9174 -13.7786 -13.6172 -13.6063 -13.6063 -9.7122 -9.7122 -9.3192 -7.4103 -6.9146 -6.9146 1.6497 4.4913 5.6282 7.8498 7.8498 7.9330 7.9330 8.6043 10.2019 17.0081 17.2286 18.1309 18.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1686 0.1686 0.1686 ( 2857 PWs) bands (ev): -28.2932 -13.9268 -13.9268 -13.6020 -13.6020 -13.6018 -9.8690 -9.4249 -9.4249 -8.5313 -5.9898 -5.9898 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2931 9.2931 13.5264 16.0773 16.0773 16.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3372 ( 2861 PWs) bands (ev): -28.2874 -13.9256 -13.8675 -13.6079 -13.6068 -13.6017 -9.9126 -9.4726 -9.3909 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1305 9.1640 9.3332 15.0570 16.6485 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5058 ( 2880 PWs) bands (ev): -28.2844 -13.9251 -13.8380 -13.6110 -13.6093 -13.6016 -9.9443 -9.4702 -9.3737 -7.7162 -7.1483 -6.0089 1.7372 4.9760 6.1806 6.4806 7.1159 8.1909 8.7581 9.1039 9.2936 16.3173 16.9779 17.1114 17.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3372 0.3372 ( 2871 PWs) bands (ev): -28.2818 -13.8970 -13.8314 -13.6128 -13.6072 -13.6071 -9.7955 -9.5717 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0820 9.2464 9.8072 16.0625 16.8336 17.1110 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3372-0.5058 ( 2860 PWs) bands (ev): -28.2790 -13.8918 -13.8040 -13.6154 -13.6098 -13.6071 -9.7619 -9.5929 -9.3701 -7.5828 -7.0345 -6.5466 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1689 9.9347 17.0333 17.1707 17.1946 17.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5058-0.5058 ( 2868 PWs) bands (ev): -28.2763 -13.8832 -13.7786 -13.6179 -13.6099 -13.6099 -9.6581 -9.6581 -9.3593 -7.3654 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2294 16.8776 17.3844 17.4767 17.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3372 0.3372 0.3372 ( 2857 PWs) bands (ev): -28.2765 -13.8305 -13.8305 -13.6139 -13.6139 -13.6121 -9.6791 -9.4874 -9.4874 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2885 16.8786 16.8786 17.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3372 0.3372-0.5058 ( 2876 PWs) bands (ev): -28.2738 -13.8302 -13.7969 -13.6172 -13.6156 -13.6136 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8399 -0.3254 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0720 16.4853 16.7028 16.8820 17.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3372-0.5058-0.5058 ( 2892 PWs) bands (ev): -28.2712 -13.8138 -13.7784 -13.6196 -13.6170 -13.6170 -9.5411 -9.5411 -9.4383 -7.2637 -7.1274 -7.1274 -0.7601 6.1568 6.5213 6.5213 7.7570 8.6237 9.8799 9.8799 10.2855 16.3599 16.4665 16.4665 18.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5058-0.5058-0.5058 ( 2872 PWs) bands (ev): -28.2686 -13.7783 -13.7783 -13.6204 -13.6204 -13.6204 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8361 ev ! total energy = -379.23668754 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 6.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72332644 Ry hartree contribution = 107.94568397 Ry xc contribution = -88.16957173 Ry ewald contribution = -248.28945224 Ry smearing contrib. (-TS) = -0.00002110 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.52 0.00000354 0.00000000 0.00000000 0.52 0.00 0.00 0.00000000 0.00000354 0.00000000 0.00 0.52 0.00 0.00000000 0.00000000 0.00000354 0.00 0.00 0.52 kinetic stress (kbar) 21408.10 0.00 0.00 0.00 21408.10 0.00 0.00 0.00 21408.10 local stress (kbar) 796.94 -0.00 0.00 -0.00 796.94 -0.00 0.00 -0.00 796.94 nonloc. stress (kbar) 5794.62 0.00 0.00 0.00 5794.62 0.00 0.00 0.00 5794.62 hartree stress (kbar) 14996.27 0.00 0.00 0.00 14996.27 -0.00 0.00 -0.00 14996.27 exc-cor stress (kbar) 4236.72 0.00 0.00 0.00 4236.72 0.00 0.00 0.00 4236.72 corecor stress (kbar) -12738.71 -0.00 0.00 -0.00 -12738.71 -0.00 0.00 -0.00 -12738.71 ewald stress (kbar) -34493.43 -0.00 0.00 -0.00 -34493.43 -0.00 0.00 -0.00 -34493.43 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -379.2366607750 Ry enthalpy new = -379.2366875352 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003406330 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 353.05827 a.u.^3 ( 52.31784 Ang^3 ) CELL_PARAMETERS (angstrom) 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 -0.000000000 0.000000000 Ge 1.870050193 1.870050193 1.870050193 O 1.870050193 1.870050193 0.000000000 O 1.870050193 0.000000000 1.870050193 O 0.000000000 1.870050193 1.870050193 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 42.01142, renormalised to 42.00000 total cpu time spent up to now is 267.8 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 273.6 secs total energy = -379.23667653 Ry Harris-Foulkes estimate = -379.19905521 Ry estimated scf accuracy < 0.00000643 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.7 total cpu time spent up to now is 277.6 secs total energy = -379.23668720 Ry Harris-Foulkes estimate = -379.23669337 Ry estimated scf accuracy < 0.00001583 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 281.5 secs total energy = -379.23668809 Ry Harris-Foulkes estimate = -379.23668864 Ry estimated scf accuracy < 0.00000205 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 285.2 secs total energy = -379.23668781 Ry Harris-Foulkes estimate = -379.23668815 Ry estimated scf accuracy < 0.00000112 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.1 total cpu time spent up to now is 289.0 secs total energy = -379.23668767 Ry Harris-Foulkes estimate = -379.23668786 Ry estimated scf accuracy < 0.00000039 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 292.8 secs total energy = -379.23668772 Ry Harris-Foulkes estimate = -379.23668772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 1.5 total cpu time spent up to now is 296.6 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 300.5 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668770 Ry estimated scf accuracy < 8.6E-11 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 4.0 total cpu time spent up to now is 304.6 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668771 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 3.4 total cpu time spent up to now is 308.6 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668770 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 2.3 total cpu time spent up to now is 312.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.3071 -13.9752 -13.9752 -13.6015 -13.6015 -13.6015 -9.5132 -9.3743 -9.3743 -9.3743 -5.5756 -5.5756 3.6066 3.6066 3.6066 8.9298 8.9298 8.9298 9.2520 9.2520 9.2520 11.1919 15.1961 15.1961 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2869 PWs) bands (ev): -28.3041 -13.9746 -13.9474 -13.6042 -13.6042 -13.6013 -9.8163 -9.3667 -9.3667 -8.9545 -5.8896 -5.5617 3.6716 3.6716 3.7260 8.5036 8.6636 8.7623 8.7623 9.1411 9.1411 12.2948 15.5466 15.6411 16.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3371 ( 2862 PWs) bands (ev): -28.2979 -13.9737 -13.8924 -13.6099 -13.6099 -13.6012 -10.0410 -9.3514 -9.3514 -8.3550 -6.6438 -5.5338 3.8096 3.8096 4.0408 7.4633 8.2034 8.4324 8.4324 8.9392 8.9392 14.3632 16.3672 16.4794 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2874 PWs) bands (ev): -28.2948 -13.9732 -13.8653 -13.6127 -13.6127 -13.6011 -10.1156 -9.3437 -9.3437 -7.7793 -7.3278 -5.5196 3.8831 3.8831 4.2596 6.9737 7.9994 8.2723 8.2723 8.8421 8.8421 15.7314 16.8310 16.8837 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2875 PWs) bands (ev): -28.3011 -13.9609 -13.9318 -13.6070 -13.6043 -13.6039 -9.8649 -9.4463 -9.3598 -8.7113 -5.9876 -5.7436 3.0136 3.7504 4.6242 7.7816 8.3398 8.6167 8.8858 8.9962 9.3425 13.0009 15.8466 15.9231 17.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2862 PWs) bands (ev): -28.2951 -13.9552 -13.8792 -13.6123 -13.6096 -13.6038 -9.9762 -9.4621 -9.3458 -8.2253 -6.6177 -5.7967 2.7333 3.9203 5.4345 6.9392 7.8969 8.3150 8.7338 8.8030 9.2679 14.7593 16.4954 16.7104 17.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2872 PWs) bands (ev): -28.2921 -13.9541 -13.8513 -13.6150 -13.6123 -13.6036 -10.0288 -9.4488 -9.3388 -7.7511 -7.2143 -5.7940 2.6919 4.0126 5.7930 6.5697 7.6880 8.1596 8.6117 8.7945 9.1080 16.0660 16.9547 17.1505 17.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371 0.3371 ( 2870 PWs) bands (ev): -28.2894 -13.9344 -13.8363 -13.6173 -13.6092 -13.6087 -9.8539 -9.6161 -9.3346 -7.9226 -6.6477 -6.3431 2.0858 4.1686 6.1939 6.7429 7.8487 8.0813 8.3176 8.7268 9.7848 15.9314 16.7662 17.4346 17.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2858 PWs) bands (ev): -28.2865 -13.9291 -13.8095 -13.6196 -13.6115 -13.6086 -9.8308 -9.6334 -9.3290 -7.6225 -7.0111 -6.4373 1.8975 4.3108 5.8980 7.2913 7.8260 7.9472 8.1185 8.6881 9.8957 17.0161 17.1239 17.3363 17.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2864 PWs) bands (ev): -28.2838 -13.9219 -13.7833 -13.6220 -13.6111 -13.6111 -9.7164 -9.7164 -9.3240 -7.4131 -6.9180 -6.9180 1.6461 4.4884 5.6255 7.8466 7.8466 7.9295 7.9295 8.6002 10.1979 17.0031 17.2236 18.1255 18.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1686 0.1686 0.1686 ( 2857 PWs) bands (ev): -28.2981 -13.9313 -13.9313 -13.6068 -13.6068 -13.6067 -9.8724 -9.4296 -9.4296 -8.5349 -5.9936 -5.9936 2.3298 4.7021 4.7021 7.4795 7.9923 7.9923 9.2433 9.2893 9.2893 13.5191 16.0728 16.0728 16.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2861 PWs) bands (ev): -28.2923 -13.9301 -13.8721 -13.6128 -13.6117 -13.6065 -9.9162 -9.4772 -9.3957 -8.1265 -6.6183 -6.0060 1.8534 4.8748 5.7497 6.7913 7.3626 7.9817 9.1267 9.1603 9.3295 15.0496 16.6437 16.6654 17.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2880 PWs) bands (ev): -28.2894 -13.9296 -13.8426 -13.6158 -13.6141 -13.6064 -9.9481 -9.4748 -9.3785 -7.7197 -7.1514 -6.0126 1.7342 4.9729 6.1770 6.4776 7.1129 8.1874 8.7544 9.1002 9.2900 16.3096 16.9729 17.1064 17.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2871 PWs) bands (ev): -28.2867 -13.9016 -13.8360 -13.6177 -13.6120 -13.6119 -9.7994 -9.5762 -9.3892 -7.8639 -6.6943 -6.4616 1.0890 5.4335 6.2661 6.7283 7.2090 7.6449 9.0783 9.2427 9.8033 16.0551 16.8287 17.1060 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2860 PWs) bands (ev): -28.2839 -13.8963 -13.8086 -13.6202 -13.6146 -13.6119 -9.7660 -9.5973 -9.3749 -7.5860 -7.0378 -6.5499 0.8470 5.6126 6.0219 7.0169 7.0346 8.0434 8.8953 9.1652 9.9308 17.0269 17.1656 17.1886 17.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2868 PWs) bands (ev): -28.2812 -13.8877 -13.7832 -13.6228 -13.6147 -13.6147 -9.6624 -9.6624 -9.3641 -7.3683 -6.9858 -6.9858 0.5486 5.7974 5.8429 7.0478 7.0478 8.6067 8.9159 8.9159 10.2254 16.8725 17.3794 17.4712 17.4712 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 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371 0.3371 ( 2857 PWs) bands (ev): -28.2814 -13.8351 -13.8351 -13.6187 -13.6187 -13.6169 -9.6833 -9.4920 -9.4920 -7.6797 -6.7918 -6.7918 0.0419 6.3033 6.6144 6.6144 7.3488 7.3488 9.6769 9.6769 9.9301 16.2820 16.8736 16.8736 17.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2876 PWs) bands (ev): -28.2787 -13.8348 -13.8015 -13.6220 -13.6204 -13.6185 -9.6241 -9.5379 -9.4475 -7.4607 -7.0974 -6.8430 -0.3280 6.2122 6.5209 6.6529 7.3082 8.1807 9.6929 9.7390 10.0680 16.4797 16.6975 16.8768 17.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2892 PWs) bands (ev): -28.2761 -13.8184 -13.7831 -13.6244 -13.6218 -13.6218 -9.5456 -9.5456 -9.4430 -7.2666 -7.1305 -7.1305 -0.7626 6.1539 6.5182 6.5182 7.7531 8.6196 9.8759 9.8759 10.2815 16.3547 16.4612 16.4612 18.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2872 PWs) bands (ev): -28.2736 -13.7830 -13.7830 -13.6252 -13.6252 -13.6252 -9.4818 -9.4818 -9.4818 -7.2082 -7.2082 -7.2082 -1.2716 6.3394 6.3394 6.3394 8.6261 8.6261 10.3102 10.3102 10.3102 15.9898 15.9898 15.9898 17.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8306 ev ! total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668770 Ry estimated scf accuracy < 2.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -150.75692975 Ry hartree contribution = 107.95576870 Ry xc contribution = -88.16855953 Ry ewald contribution = -248.26694556 Ry smearing contrib. (-TS) = -0.00002156 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.00 -0.00000001 0.00000000 0.00000000 -0.00 0.00 0.00 0.00000000 -0.00000001 0.00000000 0.00 -0.00 0.00 0.00000000 0.00000000 -0.00000001 0.00 0.00 -0.00 kinetic stress (kbar) 21401.65 0.00 0.00 0.00 21401.65 0.00 0.00 0.00 21401.65 local stress (kbar) 792.18 -0.00 -0.00 -0.00 792.18 0.00 -0.00 0.00 792.18 nonloc. stress (kbar) 5793.04 0.00 0.00 0.00 5793.04 0.00 0.00 0.00 5793.04 hartree stress (kbar) 14993.60 0.00 0.00 0.00 14993.60 -0.00 0.00 -0.00 14993.60 exc-cor stress (kbar) 4235.69 -0.00 -0.00 -0.00 4235.69 0.00 -0.00 0.00 4235.69 corecor stress (kbar) -12735.24 0.00 -0.00 0.00 -12735.24 -0.00 -0.00 -0.00 -12735.24 ewald stress (kbar) -34480.92 -0.00 -0.00 -0.00 -34480.92 0.00 -0.00 0.00 -34480.92 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -379.2366877048 Ry Begin final coordinates new unit-cell volume = 353.05827 a.u.^3 ( 52.31784 Ang^3 ) CELL_PARAMETERS (angstrom) 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 -0.000000000 0.000000000 Ge 1.870050193 1.870050193 1.870050193 O 1.870050193 1.870050193 0.000000000 O 1.870050193 0.000000000 1.870050193 O 0.000000000 1.870050193 1.870050193 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 2385 949 293 87655 22119 3743 bravais-lattice index = 0 lattice parameter (alat) = 7.1486 a.u. unit-cell volume = 353.0583 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.148596 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) = ( 0.988693 0.000000 0.000000 ) a(2) = ( 0.000000 0.988693 0.000000 ) a(3) = ( 0.000000 0.000000 0.988693 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.011437 0.000000 0.000000 ) b(2) = ( 0.000000 1.011437 0.000000 ) b(3) = ( 0.000000 0.000000 1.011437 ) PseudoPot. # 1 for Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.4943464 0.4943464 0.4943464 ) 3 O tau( 3) = ( 0.4943464 0.4943464 0.0000000 ) 4 O tau( 4) = ( 0.4943464 0.0000000 0.4943464 ) 5 O tau( 5) = ( 0.0000000 0.4943464 0.4943464 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ca tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1685728), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3371455), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5057183), wk = 0.0277778 k( 5) = ( 0.0000000 0.1685728 0.1685728), wk = 0.1111111 k( 6) = ( 0.0000000 0.1685728 0.3371455), wk = 0.2222222 k( 7) = ( 0.0000000 0.1685728 -0.5057183), wk = 0.1111111 k( 8) = ( 0.0000000 0.3371455 0.3371455), wk = 0.1111111 k( 9) = ( 0.0000000 0.3371455 -0.5057183), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5057183 -0.5057183), wk = 0.0277778 k( 11) = ( 0.1685728 0.1685728 0.1685728), wk = 0.0740741 k( 12) = ( 0.1685728 0.1685728 0.3371455), wk = 0.2222222 k( 13) = ( 0.1685728 0.1685728 -0.5057183), wk = 0.1111111 k( 14) = ( 0.1685728 0.3371455 0.3371455), wk = 0.2222222 k( 15) = ( 0.1685728 0.3371455 -0.5057183), wk = 0.2222222 k( 16) = ( 0.1685728 -0.5057183 -0.5057183), wk = 0.0555556 k( 17) = ( 0.3371455 0.3371455 0.3371455), wk = 0.0740741 k( 18) = ( 0.3371455 0.3371455 -0.5057183), wk = 0.1111111 k( 19) = ( 0.3371455 -0.5057183 -0.5057183), wk = 0.0555556 k( 20) = ( -0.5057183 -0.5057183 -0.5057183), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 346.3 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.8 total cpu time spent up to now is 350.8 secs total energy = -378.82872149 Ry Harris-Foulkes estimate = -379.51574673 Ry estimated scf accuracy < 0.92173327 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.5 total cpu time spent up to now is 354.5 secs total energy = -379.01560542 Ry Harris-Foulkes estimate = -379.51133486 Ry estimated scf accuracy < 1.02354129 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.8 total cpu time spent up to now is 358.2 secs total energy = -379.23426971 Ry Harris-Foulkes estimate = -379.23796352 Ry estimated scf accuracy < 0.00882868 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.2 total cpu time spent up to now is 362.0 secs total energy = -379.23638585 Ry Harris-Foulkes estimate = -379.23649060 Ry estimated scf accuracy < 0.00043037 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 365.7 secs total energy = -379.23644747 Ry Harris-Foulkes estimate = -379.23646044 Ry estimated scf accuracy < 0.00002257 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 2.3 total cpu time spent up to now is 369.3 secs total energy = -379.23645166 Ry Harris-Foulkes estimate = -379.23645159 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-10, avg # of iterations = 2.9 total cpu time spent up to now is 373.1 secs total energy = -379.23645178 Ry Harris-Foulkes estimate = -379.23645177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 2.2 total cpu time spent up to now is 376.7 secs total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.6 total cpu time spent up to now is 380.4 secs total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 4.5E-12 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 384.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3071 -13.9759 -13.9759 -13.6022 -13.6022 -13.6022 -9.5133 -9.3743 -9.3743 -9.3743 -5.5757 -5.5757 3.6066 3.6066 3.6066 8.9298 8.9298 8.9298 9.2520 9.2520 9.2520 11.1919 15.1961 15.1961 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2789 PWs) bands (ev): -28.3041 -13.9755 -13.9482 -13.6051 -13.6051 -13.6022 -9.8164 -9.3667 -9.3667 -8.9545 -5.8897 -5.5619 3.6716 3.6716 3.7260 8.5036 8.6636 8.7623 8.7623 9.1411 9.1411 12.2948 15.5466 15.6411 17.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3371 ( 2778 PWs) bands (ev): -28.2979 -13.9745 -13.8932 -13.6107 -13.6107 -13.6020 -10.0411 -9.3514 -9.3514 -8.3550 -6.6439 -5.5339 3.8096 3.8096 4.0407 7.4633 8.2034 8.4323 8.4323 8.9392 8.9392 14.3633 16.3672 16.4794 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2762 PWs) bands (ev): -28.2948 -13.9740 -13.8659 -13.6135 -13.6135 -13.6019 -10.1157 -9.3437 -9.3437 -7.7793 -7.3279 -5.5198 3.8831 3.8831 4.2596 6.9737 7.9994 8.2723 8.2723 8.8421 8.8421 15.7315 16.8311 16.8837 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2774 PWs) bands (ev): -28.3011 -13.9617 -13.9326 -13.6077 -13.6051 -13.6046 -9.8649 -9.4463 -9.3597 -8.7113 -5.9877 -5.7438 3.0136 3.7504 4.6242 7.7816 8.3398 8.6168 8.8858 8.9962 9.3425 13.0009 15.8466 15.9231 17.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2776 PWs) bands (ev): -28.2951 -13.9560 -13.8799 -13.6132 -13.6104 -13.6046 -9.9763 -9.4621 -9.3458 -8.2253 -6.6178 -5.7968 2.7332 3.9203 5.4345 6.9392 7.8969 8.3150 8.7338 8.8030 9.2679 14.7594 16.4954 16.7104 17.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2762 PWs) bands (ev): -28.2921 -13.9548 -13.8520 -13.6159 -13.6132 -13.6043 -10.0288 -9.4488 -9.3388 -7.7511 -7.2143 -5.7941 2.6919 4.0126 5.7930 6.5696 7.6880 8.1596 8.6118 8.7945 9.1080 16.0661 16.9547 17.1506 17.2014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371 0.3371 ( 2758 PWs) bands (ev): -28.2894 -13.9351 -13.8371 -13.6180 -13.6100 -13.6095 -9.8539 -9.6161 -9.3346 -7.9226 -6.6478 -6.3432 2.0858 4.1686 6.1939 6.7429 7.8487 8.0813 8.3176 8.7268 9.7848 15.9314 16.7662 17.4347 17.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2764 PWs) bands (ev): -28.2865 -13.9299 -13.8103 -13.6205 -13.6123 -13.6094 -9.8308 -9.6334 -9.3290 -7.6226 -7.0111 -6.4374 1.8975 4.3108 5.8980 7.2912 7.8260 7.9472 8.1185 8.6881 9.8957 17.0162 17.1239 17.3364 17.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2752 PWs) bands (ev): -28.2838 -13.9225 -13.7841 -13.6226 -13.6120 -13.6120 -9.7164 -9.7164 -9.3240 -7.4132 -6.9180 -6.9180 1.6460 4.4884 5.6255 7.8466 7.8466 7.9295 7.9295 8.6002 10.1979 17.0031 17.2236 18.1255 18.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1686 0.1686 0.1686 ( 2755 PWs) bands (ev): -28.2981 -13.9320 -13.9320 -13.6076 -13.6076 -13.6075 -9.8724 -9.4296 -9.4296 -8.5349 -5.9937 -5.9937 2.3298 4.7021 4.7021 7.4795 7.9923 7.9923 9.2433 9.2893 9.2893 13.5192 16.0728 16.0728 16.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2773 PWs) bands (ev): -28.2923 -13.9310 -13.8728 -13.6136 -13.6125 -13.6073 -9.9162 -9.4772 -9.3957 -8.1265 -6.6184 -6.0061 1.8534 4.8748 5.7497 6.7913 7.3626 7.9817 9.1267 9.1603 9.3295 15.0496 16.6437 16.6654 17.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2768 PWs) bands (ev): -28.2893 -13.9304 -13.8433 -13.6166 -13.6149 -13.6072 -9.9481 -9.4748 -9.3785 -7.7197 -7.1514 -6.0127 1.7342 4.9729 6.1769 6.4776 7.1128 8.1874 8.7544 9.1002 9.2900 16.3096 16.9730 17.1064 17.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2777 PWs) bands (ev): -28.2867 -13.9024 -13.8367 -13.6184 -13.6129 -13.6127 -9.7994 -9.5762 -9.3892 -7.8639 -6.6943 -6.4616 1.0890 5.4334 6.2661 6.7283 7.2090 7.6449 9.0783 9.2427 9.8034 16.0551 16.8287 17.1060 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2778 PWs) bands (ev): -28.2839 -13.8972 -13.8094 -13.6211 -13.6155 -13.6128 -9.7660 -9.5973 -9.3749 -7.5860 -7.0378 -6.5500 0.8470 5.6126 6.0218 7.0169 7.0345 8.0433 8.8953 9.1652 9.9308 17.0269 17.1657 17.1886 17.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2780 PWs) bands (ev): -28.2812 -13.8886 -13.7841 -13.6235 -13.6155 -13.6155 -9.6624 -9.6624 -9.3641 -7.3683 -6.9859 -6.9859 0.5486 5.7974 5.8428 7.0478 7.0478 8.6066 8.9159 8.9159 10.2254 16.8725 17.3794 17.4712 17.4712 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 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371 0.3371 ( 2779 PWs) bands (ev): -28.2814 -13.8360 -13.8360 -13.6196 -13.6196 -13.6179 -9.6833 -9.4920 -9.4920 -7.6797 -6.7918 -6.7918 0.0419 6.3032 6.6144 6.6144 7.3488 7.3488 9.6769 9.6769 9.9300 16.2820 16.8736 16.8736 17.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2784 PWs) bands (ev): -28.2787 -13.8356 -13.8024 -13.6229 -13.6212 -13.6193 -9.6241 -9.5379 -9.4475 -7.4607 -7.0974 -6.8431 -0.3280 6.2122 6.5209 6.6529 7.3081 8.1806 9.6929 9.7390 10.0680 16.4797 16.6975 16.8768 17.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2756 PWs) bands (ev): -28.2761 -13.8191 -13.7839 -13.6252 -13.6225 -13.6225 -9.5456 -9.5456 -9.4430 -7.2666 -7.1305 -7.1305 -0.7626 6.1539 6.5182 6.5182 7.7531 8.6195 9.8760 9.8760 10.2815 16.3547 16.4612 16.4612 17.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2800 PWs) bands (ev): -28.2736 -13.7838 -13.7838 -13.6261 -13.6261 -13.6261 -9.4818 -9.4818 -9.4818 -7.2083 -7.2083 -7.2083 -1.2716 6.3394 6.3394 6.3394 8.6260 8.6260 10.3102 10.3102 10.3102 15.9898 15.9898 15.9898 17.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8306 ev ! total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 1.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -150.75602752 Ry hartree contribution = 107.95488792 Ry xc contribution = -88.16834507 Ry ewald contribution = -248.26694556 Ry smearing contrib. (-TS) = -0.00002156 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.53 -0.00000360 0.00000000 0.00000000 -0.53 0.00 0.00 0.00000000 -0.00000360 0.00000000 0.00 -0.53 0.00 0.00000000 0.00000000 -0.00000360 0.00 0.00 -0.53 kinetic stress (kbar) 21402.05 0.00 0.00 0.00 21402.05 0.00 0.00 0.00 21402.05 local stress (kbar) 792.13 -0.00 0.00 -0.00 792.13 0.00 0.00 0.00 792.13 nonloc. stress (kbar) 5792.31 0.00 0.00 0.00 5792.31 0.00 0.00 0.00 5792.31 hartree stress (kbar) 14993.47 0.00 -0.00 0.00 14993.47 0.00 -0.00 0.00 14993.47 exc-cor stress (kbar) 4235.70 0.00 0.00 0.00 4235.70 0.00 0.00 0.00 4235.70 corecor stress (kbar) -12735.27 -0.00 -0.00 0.00 -12735.27 -0.00 -0.00 -0.00 -12735.27 ewald stress (kbar) -34480.92 0.00 0.00 0.00 -34480.92 0.00 0.00 0.00 -34480.92 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 : 13.29s CPU 13.44s WALL ( 2 calls) electrons : 216.06s CPU 218.53s WALL ( 5 calls) update_pot : 24.94s CPU 25.12s WALL ( 3 calls) forces : 40.45s CPU 40.67s WALL ( 5 calls) stress : 93.49s CPU 94.15s WALL ( 5 calls) Called by init_run: wfcinit : 0.49s CPU 0.49s WALL ( 2 calls) potinit : 2.13s CPU 2.17s WALL ( 2 calls) Called by electrons: c_bands : 36.08s CPU 36.48s WALL ( 57 calls) sum_band : 75.87s CPU 76.65s WALL ( 57 calls) v_of_rho : 10.60s CPU 10.89s WALL ( 61 calls) v_h : 0.74s CPU 0.74s WALL ( 61 calls) v_xc : 11.28s CPU 11.60s WALL ( 71 calls) newd : 99.28s CPU 99.99s WALL ( 61 calls) mix_rho : 1.60s CPU 1.61s WALL ( 57 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.96s WALL ( 378 calls) cegterg : 31.52s CPU 31.81s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 171 calls) addusdens : 65.16s CPU 65.86s WALL ( 57 calls) Called by *egterg: h_psi : 25.58s CPU 25.71s WALL ( 590 calls) s_psi : 1.51s CPU 1.43s WALL ( 590 calls) g_psi : 0.20s CPU 0.22s WALL ( 413 calls) cdiaghg : 0.61s CPU 0.65s WALL ( 572 calls) cegterg:over : 1.28s CPU 1.30s WALL ( 413 calls) cegterg:upda : 1.04s CPU 0.97s WALL ( 413 calls) cegterg:last : 0.48s CPU 0.51s WALL ( 177 calls) Called by h_psi: h_psi:vloc : 22.71s CPU 22.78s WALL ( 590 calls) h_psi:vnl : 2.71s CPU 2.80s WALL ( 590 calls) add_vuspsi : 1.39s CPU 1.44s WALL ( 590 calls) General routines calbec : 1.92s CPU 1.94s WALL ( 791 calls) fft : 7.17s CPU 7.31s WALL ( 1088 calls) ffts : 0.12s CPU 0.14s WALL ( 118 calls) fftw : 21.23s CPU 21.46s WALL ( 27155 calls) interpolate : 1.20s CPU 1.23s WALL ( 118 calls) Parallel routines fft_scatter : 3.68s CPU 3.66s WALL ( 28361 calls) PWSCF : 6m33.78s CPU 6m40.31s WALL This run was terminated on: 18:46:11 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915573 resources: utime ~3174s, stime ~17s, Rss ~142704, inblocks ~227301, outblocks ~178678 ; . 9 0/data-file.xml 94ed061f25ac96d4f589417dd344c27c 51b81a700873fd8ea52bd8de628e5918d1935dd4 output ;
T T F F None free 7.148596252056133E+000 7.148596252056133E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067765437738983E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067765437738983E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067765437738983E+000 1.011436544552759E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011436544552759E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011436544552759E+000 5 3 Ca 4.007800000000000E+001 ca_pbesol_v1.uspp.F.UPF Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.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 2800 F 87655 22119 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 31 25 4.200000000000000E+001 3.980180224098167E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.685727574254598E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.371455148509196E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.057182722763793E-001 2.777777777777777E-002 0.000000000000000E+000 1.685727574254598E-001 1.685727574254598E-001 1.111111111111111E-001 0.000000000000000E+000 1.685727574254598E-001 3.371455148509196E-001 2.222222222222222E-001 0.000000000000000E+000 1.685727574254598E-001 -5.057182722763793E-001 1.111111111111111E-001 0.000000000000000E+000 3.371455148509196E-001 3.371455148509196E-001 1.111111111111111E-001 0.000000000000000E+000 3.371455148509196E-001 -5.057182722763793E-001 1.111111111111111E-001 0.000000000000000E+000 -5.057182722763793E-001 -5.057182722763793E-001 2.777777777777777E-002 1.685727574254598E-001 1.685727574254598E-001 1.685727574254598E-001 7.407407407407406E-002 1.685727574254598E-001 1.685727574254598E-001 3.371455148509196E-001 2.222222222222222E-001 1.685727574254598E-001 1.685727574254598E-001 -5.057182722763793E-001 1.111111111111111E-001 1.685727574254598E-001 3.371455148509196E-001 3.371455148509196E-001 2.222222222222222E-001 1.685727574254598E-001 3.371455148509196E-001 -5.057182722763793E-001 2.222222222222222E-001 1.685727574254598E-001 -5.057182722763793E-001 -5.057182722763793E-001 5.555555555555554E-002 3.371455148509196E-001 3.371455148509196E-001 3.371455148509196E-001 7.407407407407406E-002 3.371455148509196E-001 3.371455148509196E-001 -5.057182722763793E-001 1.111111111111111E-001 3.371455148509196E-001 -5.057182722763793E-001 -5.057182722763793E-001 5.555555555555554E-002 -5.057182722763793E-001 -5.057182722763793E-001 -5.057182722763793E-001 9.259259259259257E-003 2800 2777 2789 2778 2762 2774 2776 2762 2758 2764 2752 2755 2773 2768 2777 2778 2780 2779 2784 2756 2800
; . 10 1/ . . ? . . 11 1/.aiida/ . . input . . 12 1/.aiida/calcinfo.json bfbf45c0ce564d7903065bde664492a8 bee4ffbf675f5bb4bb5c53e77703fa40f75a8e16 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/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/1e/e6/e520-d8fb-4bd8-9af0-1cd2e2c6bcda/path/ge_pbesol_v1.uspp.F.UPF", "./pseudo/ge_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "30d66a44-547d-4d86-a517-9097e6ce7d5d"}' . 13 1/.aiida/job_tmpl.json 42987dd28444c9654a167e08556cef21 af1a620a8a33e06e04507954c23ad7a55d91a986 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-34741", "stdin_name": null}' . 14 1/_aiidasubmit.sh 4c3f710eaffb019dd5a9d917de38b0f8 ec2c8d3a21dffcbfa9b0e526ee5dd4bad323244d script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34741" #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 db94b219ef27dbf6c13c18ae09ce31af 8c30437f19b54958792b5d5ca7155189369878cc input ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Ca 40.078 ca_pbesol_v1.uspp.F.UPF Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Ca 0.0000000000 -0.0000000000 0.0000000000 Ge 1.8700501927 1.8700501927 1.8700501927 O 1.8700501927 1.8700501927 0.0000000000 O 1.8700501927 0.0000000000 1.8700501927 O 0.0000000000 1.8700501927 1.8700501927 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7401003853 0.0000000000 0.0000000000 0.0000000000 3.7401003853 0.0000000000 0.0000000000 0.0000000000 3.7401003853 ; . 16 1/out/ . . input . . 17 1/pseudo/ . . input . . 18 1/aiida.out 67b97d72c75aa7acdc3585603c16e8f8 f126f2f0c1c4d695b23c770bfe62f8c364ec9cb4 output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2385 949 293 87655 22119 3743 bravais-lattice index = 0 lattice parameter (alat) = 7.0678 a.u. unit-cell volume = 353.0583 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067765 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.67 Mb ( 87655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.3 secs total energy = -378.80887289 Ry Harris-Foulkes estimate = -379.51093272 Ry estimated scf accuracy < 0.94109805 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.0 secs total energy = -379.00828504 Ry Harris-Foulkes estimate = -379.52326570 Ry estimated scf accuracy < 1.06849915 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.6 total cpu time spent up to now is 20.7 secs total energy = -379.23419976 Ry Harris-Foulkes estimate = -379.23773732 Ry estimated scf accuracy < 0.00842268 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 3.5 total cpu time spent up to now is 24.4 secs total energy = -379.23638649 Ry Harris-Foulkes estimate = -379.23649255 Ry estimated scf accuracy < 0.00044996 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.1 total cpu time spent up to now is 28.1 secs total energy = -379.23644751 Ry Harris-Foulkes estimate = -379.23646034 Ry estimated scf accuracy < 0.00002140 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.2 total cpu time spent up to now is 31.8 secs total energy = -379.23645166 Ry Harris-Foulkes estimate = -379.23645158 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.9 total cpu time spent up to now is 35.4 secs total energy = -379.23645178 Ry Harris-Foulkes estimate = -379.23645177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 39.1 secs total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 9.9E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-12, avg # of iterations = 2.6 total cpu time spent up to now is 42.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3071 -13.9759 -13.9759 -13.6022 -13.6022 -13.6022 -9.5133 -9.3743 -9.3743 -9.3743 -5.5757 -5.5757 3.6066 3.6066 3.6066 8.9298 8.9298 8.9298 9.2520 9.2520 9.2520 11.1919 15.1961 15.1961 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.3041 -13.9755 -13.9482 -13.6051 -13.6051 -13.6022 -9.8164 -9.3667 -9.3667 -8.9545 -5.8897 -5.5619 3.6716 3.6716 3.7260 8.5036 8.6636 8.7623 8.7623 9.1411 9.1411 12.2948 15.5466 15.6411 17.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2979 -13.9745 -13.8932 -13.6107 -13.6107 -13.6020 -10.0411 -9.3514 -9.3514 -8.3550 -6.6439 -5.5339 3.8096 3.8096 4.0407 7.4633 8.2034 8.4323 8.4323 8.9392 8.9392 14.3633 16.3672 16.4794 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2948 -13.9740 -13.8659 -13.6135 -13.6135 -13.6019 -10.1157 -9.3437 -9.3437 -7.7793 -7.3279 -5.5198 3.8831 3.8831 4.2596 6.9737 7.9994 8.2723 8.2723 8.8421 8.8421 15.7315 16.8310 16.8837 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.3011 -13.9617 -13.9326 -13.6077 -13.6051 -13.6046 -9.8649 -9.4463 -9.3597 -8.7113 -5.9877 -5.7438 3.0136 3.7504 4.6242 7.7816 8.3398 8.6168 8.8858 8.9962 9.3425 13.0009 15.8466 15.9231 17.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2951 -13.9560 -13.8799 -13.6132 -13.6104 -13.6046 -9.9763 -9.4621 -9.3458 -8.2253 -6.6178 -5.7968 2.7332 3.9203 5.4345 6.9392 7.8969 8.3150 8.7338 8.8030 9.2679 14.7594 16.4954 16.7104 17.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2921 -13.9548 -13.8520 -13.6159 -13.6131 -13.6043 -10.0288 -9.4488 -9.3388 -7.7511 -7.2143 -5.7941 2.6919 4.0126 5.7930 6.5696 7.6880 8.1596 8.6118 8.7945 9.1080 16.0661 16.9547 17.1505 17.2014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2894 -13.9351 -13.8371 -13.6179 -13.6100 -13.6095 -9.8539 -9.6161 -9.3346 -7.9226 -6.6478 -6.3432 2.0858 4.1686 6.1939 6.7429 7.8487 8.0813 8.3176 8.7268 9.7848 15.9314 16.7662 17.4347 17.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2865 -13.9299 -13.8103 -13.6205 -13.6123 -13.6094 -9.8308 -9.6334 -9.3290 -7.6226 -7.0111 -6.4374 1.8975 4.3108 5.8980 7.2912 7.8260 7.9472 8.1185 8.6881 9.8957 17.0162 17.1239 17.3364 17.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2838 -13.9225 -13.7841 -13.6226 -13.6120 -13.6120 -9.7164 -9.7164 -9.3240 -7.4132 -6.9180 -6.9180 1.6460 4.4884 5.6255 7.8466 7.8466 7.9295 7.9295 8.6002 10.1979 17.0031 17.2236 18.1255 18.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2981 -13.9320 -13.9320 -13.6076 -13.6076 -13.6075 -9.8724 -9.4296 -9.4296 -8.5349 -5.9937 -5.9937 2.3298 4.7021 4.7021 7.4795 7.9923 7.9923 9.2433 9.2893 9.2893 13.5192 16.0728 16.0728 16.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2923 -13.9309 -13.8728 -13.6136 -13.6125 -13.6073 -9.9162 -9.4772 -9.3957 -8.1265 -6.6184 -6.0061 1.8534 4.8748 5.7497 6.7913 7.3626 7.9817 9.1267 9.1603 9.3295 15.0496 16.6437 16.6654 17.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2893 -13.9303 -13.8433 -13.6166 -13.6149 -13.6072 -9.9481 -9.4748 -9.3785 -7.7197 -7.1514 -6.0127 1.7342 4.9729 6.1769 6.4776 7.1128 8.1874 8.7544 9.1002 9.2900 16.3096 16.9730 17.1064 17.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2777 PWs) bands (ev): -28.2867 -13.9024 -13.8367 -13.6184 -13.6129 -13.6127 -9.7994 -9.5762 -9.3892 -7.8639 -6.6943 -6.4616 1.0890 5.4334 6.2661 6.7283 7.2090 7.6449 9.0783 9.2427 9.8034 16.0551 16.8287 17.1060 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2839 -13.8972 -13.8094 -13.6211 -13.6155 -13.6128 -9.7660 -9.5973 -9.3749 -7.5860 -7.0378 -6.5500 0.8470 5.6126 6.0218 7.0169 7.0345 8.0433 8.8953 9.1652 9.9308 17.0269 17.1657 17.1886 17.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2812 -13.8886 -13.7841 -13.6235 -13.6155 -13.6155 -9.6624 -9.6624 -9.3641 -7.3683 -6.9859 -6.9859 0.5486 5.7974 5.8428 7.0478 7.0478 8.6066 8.9159 8.9159 10.2254 16.8725 17.3794 17.4712 17.4712 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 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2814 -13.8359 -13.8359 -13.6196 -13.6196 -13.6179 -9.6833 -9.4920 -9.4920 -7.6797 -6.7918 -6.7918 0.0419 6.3032 6.6144 6.6144 7.3488 7.3488 9.6769 9.6769 9.9300 16.2820 16.8736 16.8736 17.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2787 -13.8356 -13.8024 -13.6229 -13.6211 -13.6193 -9.6241 -9.5379 -9.4475 -7.4607 -7.0974 -6.8431 -0.3280 6.2122 6.5209 6.6529 7.3081 8.1806 9.6929 9.7390 10.0680 16.4797 16.6975 16.8768 17.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2761 -13.8191 -13.7838 -13.6252 -13.6225 -13.6225 -9.5456 -9.5456 -9.4430 -7.2666 -7.1305 -7.1305 -0.7626 6.1539 6.5182 6.5182 7.7531 8.6195 9.8760 9.8760 10.2815 16.3547 16.4612 16.4612 17.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2736 -13.7838 -13.7838 -13.6261 -13.6261 -13.6261 -9.4818 -9.4818 -9.4818 -7.2083 -7.2083 -7.2083 -1.2716 6.3394 6.3394 6.3394 8.6260 8.6260 10.3102 10.3102 10.3102 15.9898 15.9898 15.9898 17.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8306 ev ! total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 4.3E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -150.75602074 Ry hartree contribution = 107.95487926 Ry xc contribution = -88.16834319 Ry ewald contribution = -248.26694556 Ry smearing contrib. (-TS) = -0.00002156 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000002 -0.00000002 -0.00000002 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.54 -0.00000367 0.00000000 0.00000000 -0.54 0.00 0.00 0.00000000 -0.00000367 0.00000000 0.00 -0.54 0.00 0.00000000 0.00000000 -0.00000367 0.00 0.00 -0.54 kinetic stress (kbar) 21402.05 0.00 0.00 0.00 21402.05 0.00 0.00 0.00 21402.05 local stress (kbar) 792.13 0.00 -0.00 0.00 792.13 0.00 -0.00 0.00 792.13 nonloc. stress (kbar) 5792.30 0.00 0.00 0.00 5792.30 0.00 0.00 0.00 5792.30 hartree stress (kbar) 14993.47 -0.00 0.00 -0.00 14993.47 0.00 0.00 0.00 14993.47 exc-cor stress (kbar) 4235.70 -0.00 -0.00 -0.00 4235.70 0.00 -0.00 0.00 4235.70 corecor stress (kbar) -12735.27 0.00 0.00 0.00 -12735.27 0.00 0.00 0.00 -12735.27 ewald stress (kbar) -34480.92 0.00 0.00 0.00 -34480.92 0.00 0.00 0.00 -34480.92 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -379.2364517861 Ry new trust radius = 0.0003443318 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 352.96123 a.u.^3 ( 52.30346 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.869878845 1.869878845 1.869878845 O 1.869878845 1.869878845 0.000000000 O 1.869878845 0.000000000 1.869878845 O 0.000000000 1.869878845 1.869878845 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 41.98845, renormalised to 42.00000 total cpu time spent up to now is 81.8 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 87.3 secs total energy = -379.23644055 Ry Harris-Foulkes estimate = -379.27449307 Ry estimated scf accuracy < 0.00000657 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.6 total cpu time spent up to now is 91.1 secs total energy = -379.23645144 Ry Harris-Foulkes estimate = -379.23645775 Ry estimated scf accuracy < 0.00001620 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.2 total cpu time spent up to now is 94.8 secs total energy = -379.23645236 Ry Harris-Foulkes estimate = -379.23645292 Ry estimated scf accuracy < 0.00000209 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 98.3 secs total energy = -379.23645207 Ry Harris-Foulkes estimate = -379.23645242 Ry estimated scf accuracy < 0.00000114 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 1.1 total cpu time spent up to now is 101.8 secs total energy = -379.23645194 Ry Harris-Foulkes estimate = -379.23645212 Ry estimated scf accuracy < 0.00000040 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 105.5 secs total energy = -379.23645198 Ry Harris-Foulkes estimate = -379.23645198 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 1.2 total cpu time spent up to now is 109.0 secs total energy = -379.23645196 Ry Harris-Foulkes estimate = -379.23645198 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9714 -13.9714 -13.5972 -13.5972 -13.5972 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9709 -13.9436 -13.6001 -13.6001 -13.5973 -9.8131 -9.3618 -9.3618 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 17.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8612 -13.6086 -13.6086 -13.5969 -10.1122 -9.3388 -9.3388 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6028 -13.6002 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0083 15.8511 15.9277 17.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8753 -13.6083 -13.6055 -13.5996 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7365 3.9229 5.4379 6.9426 7.9003 8.3184 8.7375 8.8066 9.2717 14.7669 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8473 -13.6109 -13.6082 -13.5994 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9305 -13.8324 -13.6130 -13.6051 -13.6045 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8056 -13.6155 -13.6074 -13.6045 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9179 -13.7793 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9274 -13.9274 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3326 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5266 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8682 -13.6087 -13.6076 -13.6024 -9.9126 -9.4726 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8386 -13.6117 -13.6100 -13.6022 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.3334 ( 2777 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8046 -13.6162 -13.6105 -13.6078 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8840 -13.7793 -13.6186 -13.6106 -13.6106 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6129 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7976 -13.6180 -13.6162 -13.6144 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0721 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2711 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6212 -13.6212 -13.6212 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23645196 Ry Harris-Foulkes estimate = -379.23645196 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72204085 Ry hartree contribution = 107.94466988 Ry xc contribution = -88.16936428 Ry ewald contribution = -248.28969563 Ry smearing contrib. (-TS) = -0.00002109 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000002 -0.00000002 -0.00000002 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.04 -0.00000027 0.00000000 0.00000000 -0.04 0.00 0.00 0.00000000 -0.00000027 0.00000000 0.00 -0.04 0.00 0.00000000 0.00000000 -0.00000027 0.00 0.00 -0.04 kinetic stress (kbar) 21408.57 0.00 0.00 0.00 21408.57 0.00 0.00 0.00 21408.57 local stress (kbar) 796.94 -0.00 -0.00 -0.00 796.94 -0.00 -0.00 -0.00 796.94 nonloc. stress (kbar) 5793.87 0.00 0.00 0.00 5793.87 0.00 0.00 0.00 5793.87 hartree stress (kbar) 14996.18 -0.00 0.00 -0.00 14996.18 0.00 0.00 0.00 14996.18 exc-cor stress (kbar) 4236.75 0.00 -0.00 0.00 4236.75 -0.00 -0.00 -0.00 4236.75 corecor stress (kbar) -12738.79 -0.00 0.00 -0.00 -12738.79 0.00 0.00 0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 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 = -379.2364519633 Ry Begin final coordinates new unit-cell volume = 352.96123 a.u.^3 ( 52.30346 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.869878845 1.869878845 1.869878845 O 1.869878845 1.869878845 0.000000000 O 1.869878845 0.000000000 1.869878845 O 0.000000000 1.869878845 1.869878845 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 2385 949 293 87655 22119 3743 bravais-lattice index = 0 lattice parameter (alat) = 7.0678 a.u. unit-cell volume = 352.9612 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067765 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) = ( 0.999908 0.000000 0.000000 ) a(2) = ( 0.000000 0.999908 0.000000 ) a(3) = ( 0.000000 0.000000 0.999908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000092 0.000000 0.000000 ) b(2) = ( 0.000000 1.000092 0.000000 ) b(3) = ( 0.000000 0.000000 1.000092 ) PseudoPot. # 1 for Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.4999542 0.4999542 0.4999542 ) 3 O tau( 3) = ( 0.4999542 0.4999542 0.0000000 ) 4 O tau( 4) = ( 0.4999542 0.0000000 0.4999542 ) 5 O tau( 5) = ( 0.0000000 0.4999542 0.4999542 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666819), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333639), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000458), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666819 0.1666819), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666819 0.3333639), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666819 -0.5000458), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333639 0.3333639), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333639 -0.5000458), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000458 -0.5000458), wk = 0.0277778 k( 11) = ( 0.1666819 0.1666819 0.1666819), wk = 0.0740741 k( 12) = ( 0.1666819 0.1666819 0.3333639), wk = 0.2222222 k( 13) = ( 0.1666819 0.1666819 -0.5000458), wk = 0.1111111 k( 14) = ( 0.1666819 0.3333639 0.3333639), wk = 0.2222222 k( 15) = ( 0.1666819 0.3333639 -0.5000458), wk = 0.2222222 k( 16) = ( 0.1666819 -0.5000458 -0.5000458), wk = 0.0555556 k( 17) = ( 0.3333639 0.3333639 0.3333639), wk = 0.0740741 k( 18) = ( 0.3333639 0.3333639 -0.5000458), wk = 0.1111111 k( 19) = ( 0.3333639 -0.5000458 -0.5000458), wk = 0.0555556 k( 20) = ( -0.5000458 -0.5000458 -0.5000458), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 146.2 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.7 total cpu time spent up to now is 150.6 secs total energy = -378.82876234 Ry Harris-Foulkes estimate = -379.51575327 Ry estimated scf accuracy < 0.92169349 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.5 total cpu time spent up to now is 154.4 secs total energy = -379.01571481 Ry Harris-Foulkes estimate = -379.51122187 Ry estimated scf accuracy < 1.02297946 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.8 total cpu time spent up to now is 158.0 secs total energy = -379.23426628 Ry Harris-Foulkes estimate = -379.23795912 Ry estimated scf accuracy < 0.00882504 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.2 total cpu time spent up to now is 161.7 secs total energy = -379.23638145 Ry Harris-Foulkes estimate = -379.23648597 Ry estimated scf accuracy < 0.00043004 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 165.4 secs total energy = -379.23644295 Ry Harris-Foulkes estimate = -379.23645589 Ry estimated scf accuracy < 0.00002248 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.3 total cpu time spent up to now is 169.0 secs total energy = -379.23644713 Ry Harris-Foulkes estimate = -379.23644707 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 172.7 secs total energy = -379.23644725 Ry Harris-Foulkes estimate = -379.23644724 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 176.3 secs total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.6 total cpu time spent up to now is 180.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3618 -9.3618 -8.9509 -5.8859 -5.5579 3.6742 3.6742 3.7290 8.5078 8.6670 8.7658 8.7658 9.1449 9.1449 12.3021 15.5511 15.6456 17.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2778 PWs) bands (ev): -28.2929 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5299 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3388 -9.3388 -7.7755 -7.3251 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0025 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0082 15.8511 15.9277 17.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6144 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7374 8.8066 9.2717 14.7668 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7966 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6051 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1713 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8056 -13.6156 -13.6075 -13.6045 -9.8268 -9.6290 -9.3240 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9008 7.2949 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6043 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5265 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6024 -9.9125 -9.4725 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1305 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1159 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.3334 ( 2761 PWs) bands (ev): -28.2817 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4583 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5000 ( 2778 PWs) bands (ev): -28.2789 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0471 8.8990 9.1689 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2762 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3592 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2294 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2784 PWs) bands (ev): -28.2737 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6196 -9.5333 -9.4427 -7.4577 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0720 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2711 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7570 8.6237 9.8799 9.8799 10.2856 16.3600 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 4.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72204065 Ry hartree contribution = 107.94467339 Ry xc contribution = -88.16936328 Ry ewald contribution = -248.28969563 Ry smearing contrib. (-TS) = -0.00002109 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000002 -0.00000002 -0.00000002 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000013 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000013 0.00000000 0.00 -0.02 0.00 0.00000000 0.00000000 -0.00000013 0.00 0.00 -0.02 kinetic stress (kbar) 21408.58 0.00 0.00 0.00 21408.58 0.00 0.00 0.00 21408.58 local stress (kbar) 796.94 -0.00 -0.00 -0.00 796.94 -0.00 -0.00 -0.00 796.94 nonloc. stress (kbar) 5793.88 0.00 0.00 0.00 5793.88 0.00 0.00 0.00 5793.88 hartree stress (kbar) 14996.18 -0.00 0.00 -0.00 14996.18 0.00 0.00 0.00 14996.18 exc-cor stress (kbar) 4236.75 -0.00 -0.00 -0.00 4236.75 0.00 -0.00 0.00 4236.75 corecor stress (kbar) -12738.79 0.00 0.00 0.00 -12738.79 0.00 0.00 0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 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 : 12.89s CPU 13.05s WALL ( 2 calls) electrons : 96.55s CPU 97.72s WALL ( 3 calls) update_pot : 8.04s CPU 8.09s WALL ( 1 calls) forces : 21.23s CPU 21.35s WALL ( 3 calls) stress : 51.60s CPU 52.00s WALL ( 3 calls) Called by init_run: wfcinit : 0.49s CPU 0.50s WALL ( 2 calls) potinit : 2.09s CPU 2.12s WALL ( 2 calls) Called by electrons: c_bands : 16.79s CPU 16.99s WALL ( 27 calls) sum_band : 33.86s CPU 34.24s WALL ( 27 calls) v_of_rho : 4.99s CPU 5.16s WALL ( 29 calls) v_h : 0.34s CPU 0.34s WALL ( 29 calls) v_xc : 5.54s CPU 5.71s WALL ( 35 calls) newd : 44.59s CPU 44.92s WALL ( 29 calls) mix_rho : 0.66s CPU 0.70s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 186 calls) cegterg : 14.66s CPU 14.86s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 81 calls) addusdens : 28.74s CPU 29.09s WALL ( 27 calls) Called by *egterg: h_psi : 12.28s CPU 12.32s WALL ( 281 calls) s_psi : 0.65s CPU 0.66s WALL ( 281 calls) g_psi : 0.04s CPU 0.10s WALL ( 194 calls) cdiaghg : 0.33s CPU 0.31s WALL ( 269 calls) cegterg:over : 0.60s CPU 0.58s WALL ( 194 calls) cegterg:upda : 0.46s CPU 0.43s WALL ( 194 calls) cegterg:last : 0.21s CPU 0.23s WALL ( 84 calls) Called by h_psi: h_psi:vloc : 10.92s CPU 10.96s WALL ( 281 calls) h_psi:vnl : 1.29s CPU 1.30s WALL ( 281 calls) add_vuspsi : 0.68s CPU 0.66s WALL ( 281 calls) General routines calbec : 0.87s CPU 0.91s WALL ( 380 calls) fft : 3.48s CPU 3.54s WALL ( 532 calls) ffts : 0.07s CPU 0.07s WALL ( 56 calls) fftw : 10.16s CPU 10.25s WALL ( 12973 calls) interpolate : 0.55s CPU 0.57s WALL ( 56 calls) Parallel routines fft_scatter : 1.58s CPU 1.75s WALL ( 13561 calls) PWSCF : 3m12.39s CPU 3m16.07s WALL This run was terminated on: 18:55:29 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915775 resources: utime ~1554s, stime ~10s, Rss ~140344, inblocks ~190740, outblocks ~151222 ; . 19 1/data-file.xml 5dd303ef87fcd4dbb5c7408ea105cc5d f97b37f25cca0c340ac692886779a9584db883c2 output ;
T T F F None free 7.067765437717073E+000 7.067765437717073E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838880082E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838880082E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838880082E+000 1.000091635494378E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000091635494378E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000091635494378E+000 5 3 Ca 4.007800000000000E+001 ca_pbesol_v1.uspp.F.UPF Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2800 F 87655 22119 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 31 25 4.200000000000000E+001 3.982236611961241E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666819392490629E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333638784981259E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000458177471888E-001 2.777777777777777E-002 0.000000000000000E+000 1.666819392490629E-001 1.666819392490629E-001 1.111111111111111E-001 0.000000000000000E+000 1.666819392490629E-001 3.333638784981259E-001 2.222222222222222E-001 0.000000000000000E+000 1.666819392490629E-001 -5.000458177471888E-001 1.111111111111111E-001 0.000000000000000E+000 3.333638784981259E-001 3.333638784981259E-001 1.111111111111111E-001 0.000000000000000E+000 3.333638784981259E-001 -5.000458177471888E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000458177471888E-001 -5.000458177471888E-001 2.777777777777777E-002 1.666819392490629E-001 1.666819392490629E-001 1.666819392490629E-001 7.407407407407406E-002 1.666819392490629E-001 1.666819392490629E-001 3.333638784981259E-001 2.222222222222222E-001 1.666819392490629E-001 1.666819392490629E-001 -5.000458177471888E-001 1.111111111111111E-001 1.666819392490629E-001 3.333638784981259E-001 3.333638784981259E-001 2.222222222222222E-001 1.666819392490629E-001 3.333638784981259E-001 -5.000458177471888E-001 2.222222222222222E-001 1.666819392490629E-001 -5.000458177471888E-001 -5.000458177471888E-001 5.555555555555554E-002 3.333638784981259E-001 3.333638784981259E-001 3.333638784981259E-001 7.407407407407406E-002 3.333638784981259E-001 3.333638784981259E-001 -5.000458177471888E-001 1.111111111111111E-001 3.333638784981259E-001 -5.000458177471888E-001 -5.000458177471888E-001 5.555555555555554E-002 -5.000458177471888E-001 -5.000458177471888E-001 -5.000458177471888E-001 9.259259259259257E-003 2800 2777 2789 2778 2762 2774 2776 2762 2758 2764 2752 2755 2773 2768 2761 2778 2780 2779 2784 2756 2800
; . 20 2/ . . ? . . 21 2/.aiida/ . . input . . 22 2/.aiida/calcinfo.json 6b740751b5ef7f58f47670fb0504c8b4 4e1c4958d3abf769c9e67b11a66a3e061167853b 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/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/1e/e6/e520-d8fb-4bd8-9af0-1cd2e2c6bcda/path/ge_pbesol_v1.uspp.F.UPF", "./pseudo/ge_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "6bdd6b02-e7f2-4548-b14f-d8aed5acd97f"}' . 23 2/.aiida/job_tmpl.json c585145426d885630853af24adf7b08b 3ef2695fb23a87880095c727e07d3ed5563c4980 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-35062", "stdin_name": null}' . 24 2/_aiidasubmit.sh 58176d6a5b3901c50c25b85d35ac47d1 99e2ecd330fb2837318aeb8ac3d632daa8e807b1 script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35062" #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' ; . 25 2/aiida.in a688611ff17497fe84f455a3868110f6 790d226dac0d2446a3f2ff62f36c56f241f66093 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 Ca 40.078 ca_pbesol_v1.uspp.F.UPF Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Ca 0.0000000000 0.0000000000 0.0000000000 Ge 1.8698788454 1.8698788454 1.8698788454 O 1.8698788454 1.8698788454 0.0000000000 O 1.8698788454 0.0000000000 1.8698788454 O 0.0000000000 1.8698788454 1.8698788454 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7397576908 0.0000000000 0.0000000000 0.0000000000 3.7397576908 0.0000000000 0.0000000000 0.0000000000 3.7397576908 ; . 26 2/out/ . . input . . 27 2/pseudo/ . . input . . 28 2/aiida.out a0ed3913193855f177a399f6e6430bfc 94948dc4e2ef9be10fa03d6d983d4489f52bb672 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 2385 949 293 87655 22119 3743 Generating pointlists ... new r_m : 0.2917 (alat units) 2.0613 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.4576 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.4576 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.0671 a.u. unit-cell volume = 352.9612 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067118 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Ca 0.500 Ge 0.500 O 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.67 Mb ( 87655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.8922 magn: 1.2373 constr: 0.0000 atom: 2 charge: 10.3034 magn: 1.6279 constr: 0.0000 atom: 3 charge: 5.4356 magn: 0.1502 constr: 0.0000 atom: 4 charge: 5.4356 magn: 0.1502 constr: 0.0000 atom: 5 charge: 5.4356 magn: 0.1502 constr: 0.0000 total cpu time spent up to now is 16.1 secs total energy = -378.67211467 Ry Harris-Foulkes estimate = -378.43411705 Ry estimated scf accuracy < 3.13687844 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 8.0417 magn: 0.6698 constr: 0.0000 atom: 2 charge: 10.4212 magn: 0.8686 constr: 0.0000 atom: 3 charge: 5.1155 magn: 0.0638 constr: 0.0000 atom: 4 charge: 5.1155 magn: 0.0638 constr: 0.0000 atom: 5 charge: 5.1155 magn: 0.0638 constr: 0.0000 total cpu time spent up to now is 21.6 secs total energy = -378.82971343 Ry Harris-Foulkes estimate = -379.42972893 Ry estimated scf accuracy < 1.30108259 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.9851 magn: 0.0180 constr: 0.0000 atom: 2 charge: 10.3805 magn: 0.0140 constr: 0.0000 atom: 3 charge: 5.2308 magn: -0.0217 constr: 0.0000 atom: 4 charge: 5.2308 magn: -0.0217 constr: 0.0000 atom: 5 charge: 5.2308 magn: -0.0217 constr: 0.0000 total cpu time spent up to now is 27.0 secs total energy = -379.20139084 Ry Harris-Foulkes estimate = -379.26614475 Ry estimated scf accuracy < 0.25961756 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.9748 magn: 0.0050 constr: 0.0000 atom: 2 charge: 10.3705 magn: 0.0024 constr: 0.0000 atom: 3 charge: 5.2366 magn: -0.0115 constr: 0.0000 atom: 4 charge: 5.2366 magn: -0.0115 constr: 0.0000 atom: 5 charge: 5.2366 magn: -0.0115 constr: 0.0000 total cpu time spent up to now is 32.5 secs total energy = -379.23582180 Ry Harris-Foulkes estimate = -379.23631250 Ry estimated scf accuracy < 0.00118655 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 4.9 Magnetic moment per site: atom: 1 charge: 7.9758 magn: 0.0019 constr: 0.0000 atom: 2 charge: 10.3712 magn: 0.0012 constr: 0.0000 atom: 3 charge: 5.2367 magn: -0.0052 constr: 0.0000 atom: 4 charge: 5.2367 magn: -0.0052 constr: 0.0000 atom: 5 charge: 5.2367 magn: -0.0052 constr: 0.0000 total cpu time spent up to now is 38.5 secs total energy = -379.23643411 Ry Harris-Foulkes estimate = -379.23642864 Ry estimated scf accuracy < 0.00003669 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0004 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0006 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0014 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0014 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0014 constr: 0.0000 total cpu time spent up to now is 44.0 secs total energy = -379.23644585 Ry Harris-Foulkes estimate = -379.23644212 Ry estimated scf accuracy < 0.00000284 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 2.3 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0001 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 49.5 secs total energy = -379.23644710 Ry Harris-Foulkes estimate = -379.23644680 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 55.2 secs total energy = -379.23644725 Ry Harris-Foulkes estimate = -379.23644724 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: -0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 60.8 secs total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 2.6 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 66.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2560 9.2560 9.2560 11.1997 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 16.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3389 -9.3389 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0083 15.8511 15.9277 17.0247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7365 3.9229 5.4379 6.9426 7.9003 8.3184 8.7375 8.8066 9.2718 14.7669 16.5002 16.7153 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1556 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6051 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6045 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1309 18.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3326 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5266 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3909 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6485 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9779 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7430 10.0721 16.4854 16.7028 16.8820 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2712 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4383 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2560 9.2560 9.2560 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 17.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3389 -9.3389 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0082 15.8511 15.9277 17.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7375 8.8066 9.2718 14.7669 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6051 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6046 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1309 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5265 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2874 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3909 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5717 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7430 10.0721 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2712 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4383 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 4.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72202942 Ry hartree contribution = 107.94465935 Ry xc contribution = -88.16936047 Ry ewald contribution = -248.28969562 Ry smearing contrib. (-TS) = -0.00002109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000013 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000013 0.00000000 0.00 -0.02 0.00 0.00000000 0.00000000 -0.00000013 0.00 0.00 -0.02 kinetic stress (kbar) 21408.58 0.00 0.00 0.00 21408.58 0.00 0.00 0.00 21408.58 local stress (kbar) 796.95 -0.00 -0.00 -0.00 796.95 -0.00 -0.00 -0.00 796.95 nonloc. stress (kbar) 5793.89 0.00 0.00 0.00 5793.89 0.00 0.00 0.00 5793.89 hartree stress (kbar) 14996.18 0.00 -0.00 0.00 14996.18 -0.00 -0.00 -0.00 14996.18 exc-cor stress (kbar) 4236.75 0.00 0.00 0.00 4236.75 0.00 0.00 0.00 4236.75 corecor stress (kbar) -12738.79 -0.00 -0.00 -0.00 -12738.79 -0.00 -0.00 -0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -379.2364472581 Ry Begin final coordinates new unit-cell volume = 352.96123 a.u.^3 ( 52.30346 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.869878845 1.869878845 1.869878845 O 1.869878845 1.869878845 0.000000000 O 1.869878845 0.000000000 1.869878845 O 0.000000000 1.869878845 1.869878845 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 2385 949 293 87655 22119 3743 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.0671 a.u. unit-cell volume = 352.9612 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067118 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Ca 0.500 Ge 0.500 O 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 110.6 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.2 Magnetic moment per site: atom: 1 charge: 7.8913 magn: 1.2376 constr: 0.0000 atom: 2 charge: 10.3045 magn: 1.6273 constr: 0.0000 atom: 3 charge: 5.4306 magn: 0.1503 constr: 0.0000 atom: 4 charge: 5.4306 magn: 0.1503 constr: 0.0000 atom: 5 charge: 5.4306 magn: 0.1503 constr: 0.0000 total cpu time spent up to now is 117.6 secs total energy = -378.69149912 Ry Harris-Foulkes estimate = -378.43898484 Ry estimated scf accuracy < 3.12239981 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.41 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 8.0400 magn: 0.6631 constr: 0.0000 atom: 2 charge: 10.4208 magn: 0.8602 constr: 0.0000 atom: 3 charge: 5.1140 magn: 0.0631 constr: 0.0000 atom: 4 charge: 5.1140 magn: 0.0631 constr: 0.0000 atom: 5 charge: 5.1140 magn: 0.0631 constr: 0.0000 total cpu time spent up to now is 123.0 secs total energy = -378.83972444 Ry Harris-Foulkes estimate = -379.41806118 Ry estimated scf accuracy < 1.25868826 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 7.9850 magn: 0.0183 constr: 0.0000 atom: 2 charge: 10.3796 magn: 0.0150 constr: 0.0000 atom: 3 charge: 5.2311 magn: -0.0217 constr: 0.0000 atom: 4 charge: 5.2311 magn: -0.0217 constr: 0.0000 atom: 5 charge: 5.2311 magn: -0.0217 constr: 0.0000 total cpu time spent up to now is 128.5 secs total energy = -379.20026749 Ry Harris-Foulkes estimate = -379.26840184 Ry estimated scf accuracy < 0.26365563 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.9746 magn: 0.0037 constr: 0.0000 atom: 2 charge: 10.3703 magn: 0.0027 constr: 0.0000 atom: 3 charge: 5.2367 magn: -0.0111 constr: 0.0000 atom: 4 charge: 5.2367 magn: -0.0111 constr: 0.0000 atom: 5 charge: 5.2367 magn: -0.0111 constr: 0.0000 total cpu time spent up to now is 133.9 secs total energy = -379.23587572 Ry Harris-Foulkes estimate = -379.23629895 Ry estimated scf accuracy < 0.00105134 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 4.7 Magnetic moment per site: atom: 1 charge: 7.9756 magn: 0.0014 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0013 constr: 0.0000 atom: 3 charge: 5.2367 magn: -0.0049 constr: 0.0000 atom: 4 charge: 5.2367 magn: -0.0049 constr: 0.0000 atom: 5 charge: 5.2367 magn: -0.0049 constr: 0.0000 total cpu time spent up to now is 139.8 secs total energy = -379.23643435 Ry Harris-Foulkes estimate = -379.23643092 Ry estimated scf accuracy < 0.00003777 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0004 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0006 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0013 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0013 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0013 constr: 0.0000 total cpu time spent up to now is 145.3 secs total energy = -379.23644600 Ry Harris-Foulkes estimate = -379.23644247 Ry estimated scf accuracy < 0.00000251 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0001 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 150.8 secs total energy = -379.23644711 Ry Harris-Foulkes estimate = -379.23644686 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 156.4 secs total energy = -379.23644725 Ry Harris-Foulkes estimate = -379.23644724 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.7 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 162.0 secs total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-12, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 167.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3618 -9.3618 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 16.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3388 -9.3388 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0083 15.8511 15.9277 17.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7374 8.8066 9.2717 14.7669 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6052 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6046 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6043 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5266 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6485 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9779 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0471 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2762 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0721 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2711 -13.8144 -13.7792 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7570 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7658 8.7658 9.1449 9.1449 12.3021 15.5511 15.6456 17.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 17.7406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3388 -9.3388 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0025 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0082 15.8511 15.9277 17.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7374 8.8066 9.2717 14.7668 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7966 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6052 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6046 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9008 7.2949 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5265 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1159 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2294 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4577 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0720 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2712 -13.8144 -13.7792 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 1.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72203824 Ry hartree contribution = 107.94467027 Ry xc contribution = -88.16936257 Ry ewald contribution = -248.28969562 Ry smearing contrib. (-TS) = -0.00002109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 21408.58 0.00 0.00 0.00 21408.58 0.00 0.00 0.00 21408.58 local stress (kbar) 796.94 -0.00 -0.00 -0.00 796.94 0.00 -0.00 0.00 796.94 nonloc. stress (kbar) 5793.89 0.00 0.00 0.00 5793.89 0.00 0.00 0.00 5793.89 hartree stress (kbar) 14996.18 0.00 0.00 0.00 14996.18 0.00 0.00 0.00 14996.18 exc-cor stress (kbar) 4236.75 0.00 0.00 0.00 4236.75 0.00 0.00 0.00 4236.75 corecor stress (kbar) -12738.79 -0.00 0.00 -0.00 -12738.79 -0.00 0.00 -0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 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 : 14.76s CPU 14.94s WALL ( 2 calls) electrons : 111.63s CPU 112.72s WALL ( 2 calls) forces : 17.96s CPU 18.06s WALL ( 2 calls) stress : 46.86s CPU 47.15s WALL ( 2 calls) Called by init_run: wfcinit : 0.85s CPU 0.87s WALL ( 2 calls) potinit : 2.59s CPU 2.63s WALL ( 2 calls) Called by electrons: c_bands : 23.18s CPU 23.36s WALL ( 20 calls) sum_band : 41.83s CPU 42.21s WALL ( 20 calls) v_of_rho : 8.83s CPU 9.00s WALL ( 22 calls) v_h : 0.31s CPU 0.31s WALL ( 22 calls) v_xc : 9.95s CPU 10.16s WALL ( 26 calls) newd : 40.17s CPU 40.43s WALL ( 22 calls) mix_rho : 1.12s CPU 1.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.58s WALL ( 230 calls) cegterg : 20.17s CPU 20.27s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 100 calls) addusdens : 35.53s CPU 35.81s WALL ( 20 calls) Called by *egterg: h_psi : 16.83s CPU 16.90s WALL ( 383 calls) s_psi : 0.91s CPU 0.87s WALL ( 383 calls) g_psi : 0.13s CPU 0.13s WALL ( 273 calls) cdiaghg : 0.44s CPU 0.45s WALL ( 373 calls) cegterg:over : 0.75s CPU 0.80s WALL ( 273 calls) cegterg:upda : 0.72s CPU 0.62s WALL ( 273 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 105 calls) Called by h_psi: h_psi:vloc : 14.99s CPU 15.08s WALL ( 383 calls) h_psi:vnl : 1.75s CPU 1.72s WALL ( 383 calls) add_vuspsi : 0.93s CPU 0.89s WALL ( 383 calls) General routines calbec : 1.14s CPU 1.17s WALL ( 503 calls) fft : 5.06s CPU 5.05s WALL ( 750 calls) ffts : 0.08s CPU 0.09s WALL ( 84 calls) fftw : 13.19s CPU 13.38s WALL ( 16678 calls) interpolate : 0.78s CPU 0.79s WALL ( 84 calls) Parallel routines fft_scatter : 2.62s CPU 2.47s WALL ( 17512 calls) PWSCF : 3m11.79s CPU 3m15.79s WALL This run was terminated on: 19: 4:45 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915890 resources: utime ~1553s, stime ~8s, Rss ~153244, inblocks ~201283, outblocks ~196183 ; . 29 2/data-file.xml 4f99646bdf791eaa829762a160e9abf9 0a447e1d8c44993ac7b3e8af36486ff87400c543 output ;
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], "last_jobinfo": "{\"job_id\": \"460071\", \"wallclock_time_seconds\": 19= 6, \"title\": \"aiida-35062\", \"num_machines\": 1, \"job_state\": \"RUNNIN= G\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_= raw\": \"nid03326\", \"submission_time\": {\"date\": \"2014-10-27T19:01:24.= 000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo= \": \"Detailed jobinfo obtained with command 'sacct --format=3DAllocCPUS,Ac= count,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUT= imeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobNam= e,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU= ,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSR= AW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemC= PU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D460071'\\nReturn= Code: 0\\n-------------------------------------------------------------\\n= 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err:\\n\\n\", \"raw_data\": [\"460071\", \"R\", \"None\", \"daint05\", \"mo= unet\", \"1\", \"8\", \"nid03326\", \"normal\", \"30:00\", \"3:16\", \"2014= -10-27T19:01:24\", \"aiida-35062\"], \"annotation\": \"None\", \"requested_= wallclock_time_seconds\": 1800}", "job_id": "460071", "scheduler_state": "D= ONE", "parser": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "= jobresource_params": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "de= fault_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/a= iida_run/6b/dd/6b02-e7f2-4548-b14f-d8aed5acd97f", "state": "FINISHED", "lin= kname_retrieved": "retrieved", "custom_scheduler_commands": "#SBATCH --acco= unt=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastchecktime": "201= 4-10-27T18:05:35.536062"}, "4187": {"element": "O", "md5": "501638753501ef6= 325af9037351f7734", "filename": "o_pbesol_v1.2.uspp.F.UPF"}, "1088": {"is_l= ocal": false, "append_text": "", "remote_exec_path": "/project/s337/espress= o-svn-nicolas/bin/pw.x", "prepend_text": "", "input_plugin": "quantumespres= so.pw"}, "179": {}, "3214": {"cmdline": ["-nk", "8"]}, "3215": {"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": {"occupations": "smearing", "smearing": "gaussian", "degau= ss": 0.02, "ecutwfc": 60, "ecutrho": 600}}, "3217": {"mesh": [6, 6, 6], "of= fset": [0.0, 0.0, 0.0]}, "2781": {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0= .0]}, "2780": {"cmdline": ["-nk", "8"]}, "3212": {"retrieve_list": ["aiida.= out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_schedule= r-stderr.txt"], "last_jobinfo": "{\"job_id\": \"460038\", \"wallclock_time_= seconds\": 178, \"title\": \"aiida-34741\", \"num_machines\": 1, \"job_stat= e\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"alloca= ted_machines_raw\": \"nid02636\", \"submission_time\": {\"date\": \"2014-10= -27T18:52:08.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"de= tailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --format= =3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comme= nt,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Gro= up,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVM= SizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority= ,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Su= spended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D4= 60038'\\nReturn Code: 0\\n-------------------------------------------------= ------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|A= veVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligibl= e|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSi= ze|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|No= deList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW= |Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU= |\\n8|ch3|1134|||||daint||00:26:48|1608|0:0|00:03:21|18:48:43|18:55:29|0:0|= 31143|ch3|460038|aiida-34741||||||||||8|1|nid02636||36542|normal|1|8|00:03:= 25|00:27:20|1640|18:52:08|COMPLETED|18:48:43|00:00:00|00:00.148|00:30:00|00= :01.616|22892|mounet|00:01.468|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint|= |00:03:21|201||00:03:21|18:52:08|18:55:29|0:0|||460038.batch|batch|8524K|ni= d02636|0|77072K|nid02636|0|00:00:00|nid02636|0|1|1|nid02636|1||||1|INVALID|= INVALID||18:52:08|COMPLETED|18:52:08|00:00:00|00:00.148||00:01.616|||00:01.= 468|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460038\", \"R\", \"None\", \"da= int03\", \"mounet\", \"1\", \"8\", \"nid02636\", \"normal\", \"30:00\", \"2= :58\", \"2014-10-27T18:52:08\", \"aiida-34741\"], \"annotation\": \"None\",= \"requested_wallclock_time_seconds\": 1800}", "job_id": "460038", "schedul= er_state": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock_seco= nds": 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_mac= hine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/d= aint/mounet/aiida_run/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d", "state": "FI= NISHED", "linkname_retrieved": "retrieved", "custom_scheduler_commands": "#= SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastche= cktime": "2014-10-27T17:56:04.455251"}, "1963": {"array|energy_accuracy": [= 5], "array|energy_xc": [5], "array|lattice_vectors_relax": [4, 3, 3], "arra= y|energy_threshold": [5], "array|energy_one_electron": [5], "array|energy_s= mearing": [5], "array|atomic_positions_relax": [4, 5, 3], "array|fermi_ener= gy": [5], "array|atomic_species_name": [5], "array|forces": [5, 5, 3], "arr= ay|scf_iterations": [5], "array|energy_ewald": [5], "array|stress": [5, 3, = 3], "array|energy_hartree": [5], "array|energy": [5], "array|total_force": = [5]}, "182": {"xml_warnings": [], "monkhorst_pack_offset": [0, 0, 0], "non_= colinear_calculation": false, "symmetries": [{"symmetry_number": 0, "t_rev"= : "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_number": 34, "t_r= ev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry_number": 36, "= t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symmetry_number": 38= , "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"symmetry_number":= 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, {"symmetry_numbe= r": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"symmetry_nu= mber": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": "0"}, {"symmetry= _number": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0"}, {"symme= try_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"sy= mmetry_number": 50, "t_rev": "0"}, {"symmetry_number": 51, "t_rev": "0"}, {= "symmetry_number": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}= , {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "= 0"}, {"symmetry_number": 32, "t_rev": "0"}, {"symmetry_number": 33, "t_rev"= : "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetry_number": 35, "t_r= ev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symmetry_number": 37, "= t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"symmetry_number": 39= , "t_rev": "0"}, {"symmetry_number": 40, "t_rev": "0"}, {"symmetry_number":= 41, "t_rev": "0"}, {"symmetry_number": 42, "t_rev": "0"}, {"symmetry_numbe= r": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"}, {"symmetry_nu= mber": 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev": "0"}, {"symmetry= _number": 47, "t_rev": "0"}, {"symmetry_number": 48, "t_rev": "0"}, {"symme= try_number": 49, "t_rev": "0"}, {"symmetry_number": 50, "t_rev": "0"}, {"sy= mmetry_number": 51, "t_rev": "0"}, {"symmetry_number": 52, "t_rev": "0"}, {= "symmetry_number": 53, "t_rev": "0"}, {"symmetry_number": 54, "t_rev": "0"}= , {"symmetry_number": 55, "t_rev": "0"}], "format_version": "1.4.0", "numbe= r_of_atoms": 5, "energy_hartree_units": "eV", "energy": -5159.77419241755, = "rho_cutoff_units": "eV", "energy_hartree": 1468.66194953253, "inversion_sy= mmetry": true, "has_electric_field": false, "magnetization_angle2": [0.0, 0= .0, 0.0], "homo": 10.8362167439096, "number_of_atomic_wfc": 31, "number_of_= bands": 25, "fixed_occupations": false, "monkhorst_pack_grid": [6, 6, 6], "= energy_ewald_units": "eV", "spin_orbit_domag": false, "wfc_cutoff_units": "= eV", "fft_grid": [60, 60, 60], "fermi_energy": 10.8362167439096, "lsda": fa= lse, "wall_time": " 3m16.07s ", "magnetization_angle1": [0.0, 0.0, 0.0]= , "pp_check_flag": true, "energy_ewald": -3378.15305731035, "ethr": [], "no= _time_rev_operations": false, "energy_accuracy_units": "eV", "smearing_meth= od": true, "number_of_symmetries": 48, "number_of_species": 3, "number_of_b= ravais_symmetries": 48, "parser_info": "AiiDA QE Parser v0.1", "k_points_un= its": "2 pi / Angstrom", "smooth_fft_grid": [36, 36, 36], "homo_units": "eV= ", "energy_smearing_units": "eV", "constraint_mag": 0, "fermi_energy_units"= : "eV", "warnings": [], "do_not_use_time_reversal": false, "rho_cutoff": 81= 63.41503518, "pointgroup_schoenflies": "O_h", "energy_threshold": 1.45e-12,= "pointgroup_international": "m-3m", "lda_plus_u_calculation": false, "scf_= iterations": 9, "beta_real_space": false, "charge_density": "./charge-densi= ty.dat", "dft_exchange_correlation": "SLA PW PSX PSC", "parser_warnings= ": [], "wall_time_seconds": 196.07, "number_of_k_points": 20, "has_dipole_c= orrection": false, "starting_magnetization": [0.0, 0.0, 0.0], "symmetries_u= nits": "crystal", "volume": 52.3034566843747, "forces_units": "ev / angstro= m", "stress": [[-0.00191236570224174, 0.0, 0.0], [0.0, -0.00191236570224174= , 0.0], [0.0, 0.0, -0.00191236570224174]], "spin_orbit_calculation": false,= "creator_name": "pwscf", "energy_one_electron_units": "eV", "wfc_cutoff": = 816.341503518, "tetrahedron_method": false, "time_reversal_flag": true, "st= ress_units": "GPascal", "energy_one_electron": -2050.67762129204, "format_n= ame": "qexml", "total_force_units": "ev / angstrom", "energy_xc": -1199.605= 17640367, "energy_smearing": -0.000286944038486577, "q_real_space": false, = "energy_units": "eV", "total_force": 0.0, "number_of_spin_components": 1, "= energy_accuracy": 5.986504359132e-11, "lkpoint_dir": true, "number_of_elect= rons": 42.0, "energy_xc_units": "eV", "creator_version": "5.1"}, "183": {"a= rray|energy_accuracy": [3], "array|energy_xc": [3], "array|lattice_vectors_= relax": [2, 3, 3], "array|energy_threshold": [3], "array|energy_one_electro= n": [3], "array|energy_smearing": [3], "array|atomic_positions_relax": [2, = 5, 3], "array|fermi_energy": [3], "array|atomic_species_name": [5], "array|= forces": [3, 5, 3], "array|scf_iterations": [3], "array|energy_ewald": [3],= "array|stress": [3, 3, 3], "array|energy_hartree": [3], "array|energy": [3= ], "array|total_force": [3]}, "3089": {"retrieve_list": ["aiida.out", "./ou= t/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.tx= t"], "last_jobinfo": "{\"job_id\": \"459981\", \"wallclock_time_seconds\": = 401, \"title\": \"aiida-34258\", \"num_machines\": 1, \"job_state\": \"RUNN= ING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machine= s_raw\": \"nid01518\", \"submission_time\": {\"date\": \"2014-10-27T18:39:2= 6.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobin= fo\": \"Detailed jobinfo obtained with command 'sacct --format=3DAllocCPUS,= Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CP= UTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobN= ame,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinC= PU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QO= SRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,Syste= mCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D459981'\\nRetu= rn Code: 0\\n-------------------------------------------------------------\= \nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Clus= ter|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCod= e|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeN= ode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks= |Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|= Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|113= 4|||||daint||00:54:00|3240|0:0|00:06:45|18:39:11|18:46:11|0:0|31143|ch3|459= 981|aiida-34258||||||||||8|1|nid01518||36542|normal|1|8|00:00:15|00:02:00|1= 20|18:39:26|COMPLETED|18:39:11|00:00:00|00:00.172|00:30:00|00:01.544|22892|= mounet|00:01.372|\\n1|ch3|1134|00:00:00|0|8528K|77072K|daint||00:06:45|405|= |00:06:45|18:39:26|18:46:11|0:0|||459981.batch|batch|96552K|nid01518|0|1921= 76K|nid01518|0|00:00:00|nid01518|0|1|1|nid01518|1||||1|INVALID|INVALID||18:= 39:26|COMPLETED|18:39:26|00:00:00|00:00.172||00:01.544|||00:01.372|\\n\\nst= derr:\\n\\n\", \"raw_data\": [\"459981\", \"R\", \"None\", \"daint03\", \"m= ounet\", \"1\", \"8\", \"nid01518\", \"normal\", \"30:00\", \"6:41\", \"201= 4-10-27T18:39:26\", \"aiida-34258\"], \"annotation\": \"None\", \"requested= _wallclock_time_seconds\": 1800}", "job_id": "459981", "scheduler_state": "= DONE", "parser": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, = "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "d= efault_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/= aiida_run/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d", "state": "FINISHED", "li= nkname_retrieved": "retrieved", "custom_scheduler_commands": "#SBATCH --acc= ount=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastchecktime": "20= 14-10-27T17:47:04.349533"}, "3088": {"CONTROL": {"calculation": "vc-relax",= "restart_mode": "from_scratch", "max_seconds": 1710, "wf_collect": true}, = "ELECTRONS": {"diagonalization": "david", "mixing_mode": "plain", "mixing_b= eta": 0.7, "electron_maxstep": 50, "conv_thr": 1e-10}, "SYSTEM": {"nspin": = 1, "ecutwfc": 60, "occupations": "smearing", "degauss": 0.02, "smearing": "= gaussian", "starting_magnetization": 0.0, "ecutrho": 600}}, "184": {"kinds"= : [{"symbols": ["Ca"], "weights": [1.0], "mass": 40.078, "name": "Ca"}, {"s= ymbols": ["Ge"], "mass": 72.64, "weights": [1.0], "name": "Ge"}, {"symbols"= : ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "p= bc2": true, "pbc1": true, "sites": [{"position": [0.0, 1.82368758361409e-26= , 0.0], "kind_name": "Ca"}, {"position": [1.86987884542757, 1.8698788454275= 7, 1.86987884542757], "kind_name": "Ge"}, {"position": [1.86987884542757, 1= .86987884542757, 0.0], "kind_name": "O"}, {"position": [1.86987884542757, 7= .29475033445637e-26, 1.86987884542757], "kind_name": "O"}, {"position": [0.= 0, 1.86987884542757, 1.86987884542757], "kind_name": "O"}], "cell": [[3.739= 75769075515, 0.0, 0.0], [0.0, 3.73975769075515, 0.0], [0.0, 0.0, 3.73975769= 075515]]}, "343": {}, "2143": {"remote_path": "/scratch/daint/mounet/aiida_= run/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d"}, "3850": {"xml_warnings": [], = "monkhorst_pack_offset": [0, 0, 0], "non_colinear_calculation": false, "sym= metries": [{"symmetry_number": 0, "t_rev": "0"}, {"symmetry_number": 33, "t= _rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetry_number": 35,= "t_rev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symmetry_number": = 37, "t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"symmetry_number= ": 39, "t_rev": "0"}, {"symmetry_number": 40, "t_rev": "0"}, {"symmetry_num= ber": 41, "t_rev": "0"}, {"symmetry_number": 42, "t_rev": "0"}, {"symmetry_= number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"}, {"symmet= 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original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3D 3 2 10.00 0.00000000000 1.70000000000 -2.15445108500 4S 4 0 2.00 0.00000000000 1.90000000000 -0.86312652800 4P 4 1 2.00 0.00000000000 1.90000000000 -0.28643762200 0 Version Number Ge Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -206.95402685300 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 873 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3D 2 10.00 4S 0 2.00 4P 1 2.00 0.00000000000E+00 1.32408778375E-06 2.67080900025E-06 4.04055053644E-06 5.43370589256E-06 6.85067529519E-06 8.29186581221E-06 9.75769146978E-06 1.12485733712E-05 1.27649398181E-05 1.43072264331E-05 1.58758762854E-05 1.74713400176E-05 1.90940759758E-05 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 5.71754112305E-01 1 2 -1.99309922802E+00 2 2 -2.34368507223E+00 3 3 -7.71320439106E-01 3 4 -2.91817660608E+00 4 4 -2.25634822708E+00 5 5 4.01817639043E+01 5 6 6.99108022725E+01 6 6 1.20528551096E+02 8 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)) -5.50405102516E-01 Q_int 0.00000000000E+00 -3.49089690131E-12 -1.42032956574E-11 -3.25075733606E-11 -5.87889523743E-11 -9.34480476560E-11 -1.36901433558E-10 -1.89582230790E-10 -2.51940714242E-10 -3.24444942408E-10 -4.07581409156E-10 -5.01855718635E-10 -6.07793284120E-10 -7.25940051635E-10 -8.56863249226E-10 -1.00115216277E-09 -1.15941893924E-09 -1.33229941843E-09 -1.52045399406E-09 -1.72456850538E-09 -1.94535516019E-09 -2.18355349059E-09 -2.43993134238E-09 -2.71528589943E-09 -3.01044474419E-09 -3.32626695559E-09 -3.66364424562E-09 -4.02350213605E-09 -4.40680117650E-09 -4.81453820547E-09 -5.24774765575E-09 -5.70750290573E-09 -6.19491767828E-09 -6.71114748883E-09 -7.25739114431E-09 -7.83489229482E-09 -8.44494103974E-09 -9.08887559030E-09 -9.76808399049E-09 -1.04840058984E-08 -1.12381344300E-08 -1.20320180676E-08 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1.90448239303E-19 8.30664421332E-20 3.41826739457E-20 1.23763991155E-20 3.12829377506E-21 9.67145031953E-23 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 63 aiida/nodes/24/ . . ? . . 64 aiida/nodes/24/01/ . . ? . . 65 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? . . 66 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? . . 67 aiida/nodes/24/9c/ . . ? . . 68 aiida/nodes/24/9c/da3f-bf06-401d-9ff3-e365036329d8/ . . ? . . 69 aiida/nodes/24/9c/da3f-bf06-401d-9ff3-e365036329d8/path/ . . ? . . 70 aiida/nodes/24/9c/da3f-bf06-401d-9ff3-e365036329d8/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ; ; . 71 aiida/nodes/24/9c/da3f-bf06-401d-9ff3-e365036329d8/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ; ; . 72 aiida/nodes/24/9c/da3f-bf06-401d-9ff3-e365036329d8/path/aiida.out 67b97d72c75aa7acdc3585603c16e8f8 f126f2f0c1c4d695b23c770bfe62f8c364ec9cb4 ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2385 949 293 87655 22119 3743 bravais-lattice index = 0 lattice parameter (alat) = 7.0678 a.u. unit-cell volume = 353.0583 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067765 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.67 Mb ( 87655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.3 secs total energy = -378.80887289 Ry Harris-Foulkes estimate = -379.51093272 Ry estimated scf accuracy < 0.94109805 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.0 secs total energy = -379.00828504 Ry Harris-Foulkes estimate = -379.52326570 Ry estimated scf accuracy < 1.06849915 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.6 total cpu time spent up to now is 20.7 secs total energy = -379.23419976 Ry Harris-Foulkes estimate = -379.23773732 Ry estimated scf accuracy < 0.00842268 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 3.5 total cpu time spent up to now is 24.4 secs total energy = -379.23638649 Ry Harris-Foulkes estimate = -379.23649255 Ry estimated scf accuracy < 0.00044996 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 3.1 total cpu time spent up to now is 28.1 secs total energy = -379.23644751 Ry Harris-Foulkes estimate = -379.23646034 Ry estimated scf accuracy < 0.00002140 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.2 total cpu time spent up to now is 31.8 secs total energy = -379.23645166 Ry Harris-Foulkes estimate = -379.23645158 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.9 total cpu time spent up to now is 35.4 secs total energy = -379.23645178 Ry Harris-Foulkes estimate = -379.23645177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 39.1 secs total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 9.9E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-12, avg # of iterations = 2.6 total cpu time spent up to now is 42.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3071 -13.9759 -13.9759 -13.6022 -13.6022 -13.6022 -9.5133 -9.3743 -9.3743 -9.3743 -5.5757 -5.5757 3.6066 3.6066 3.6066 8.9298 8.9298 8.9298 9.2520 9.2520 9.2520 11.1919 15.1961 15.1961 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.3041 -13.9755 -13.9482 -13.6051 -13.6051 -13.6022 -9.8164 -9.3667 -9.3667 -8.9545 -5.8897 -5.5619 3.6716 3.6716 3.7260 8.5036 8.6636 8.7623 8.7623 9.1411 9.1411 12.2948 15.5466 15.6411 17.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2979 -13.9745 -13.8932 -13.6107 -13.6107 -13.6020 -10.0411 -9.3514 -9.3514 -8.3550 -6.6439 -5.5339 3.8096 3.8096 4.0407 7.4633 8.2034 8.4323 8.4323 8.9392 8.9392 14.3633 16.3672 16.4794 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2948 -13.9740 -13.8659 -13.6135 -13.6135 -13.6019 -10.1157 -9.3437 -9.3437 -7.7793 -7.3279 -5.5198 3.8831 3.8831 4.2596 6.9737 7.9994 8.2723 8.2723 8.8421 8.8421 15.7315 16.8310 16.8837 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.3011 -13.9617 -13.9326 -13.6077 -13.6051 -13.6046 -9.8649 -9.4463 -9.3597 -8.7113 -5.9877 -5.7438 3.0136 3.7504 4.6242 7.7816 8.3398 8.6168 8.8858 8.9962 9.3425 13.0009 15.8466 15.9231 17.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2951 -13.9560 -13.8799 -13.6132 -13.6104 -13.6046 -9.9763 -9.4621 -9.3458 -8.2253 -6.6178 -5.7968 2.7332 3.9203 5.4345 6.9392 7.8969 8.3150 8.7338 8.8030 9.2679 14.7594 16.4954 16.7104 17.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2921 -13.9548 -13.8520 -13.6159 -13.6131 -13.6043 -10.0288 -9.4488 -9.3388 -7.7511 -7.2143 -5.7941 2.6919 4.0126 5.7930 6.5696 7.6880 8.1596 8.6118 8.7945 9.1080 16.0661 16.9547 17.1505 17.2014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2894 -13.9351 -13.8371 -13.6179 -13.6100 -13.6095 -9.8539 -9.6161 -9.3346 -7.9226 -6.6478 -6.3432 2.0858 4.1686 6.1939 6.7429 7.8487 8.0813 8.3176 8.7268 9.7848 15.9314 16.7662 17.4347 17.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2865 -13.9299 -13.8103 -13.6205 -13.6123 -13.6094 -9.8308 -9.6334 -9.3290 -7.6226 -7.0111 -6.4374 1.8975 4.3108 5.8980 7.2912 7.8260 7.9472 8.1185 8.6881 9.8957 17.0162 17.1239 17.3364 17.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2838 -13.9225 -13.7841 -13.6226 -13.6120 -13.6120 -9.7164 -9.7164 -9.3240 -7.4132 -6.9180 -6.9180 1.6460 4.4884 5.6255 7.8466 7.8466 7.9295 7.9295 8.6002 10.1979 17.0031 17.2236 18.1255 18.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2981 -13.9320 -13.9320 -13.6076 -13.6076 -13.6075 -9.8724 -9.4296 -9.4296 -8.5349 -5.9937 -5.9937 2.3298 4.7021 4.7021 7.4795 7.9923 7.9923 9.2433 9.2893 9.2893 13.5192 16.0728 16.0728 16.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2923 -13.9309 -13.8728 -13.6136 -13.6125 -13.6073 -9.9162 -9.4772 -9.3957 -8.1265 -6.6184 -6.0061 1.8534 4.8748 5.7497 6.7913 7.3626 7.9817 9.1267 9.1603 9.3295 15.0496 16.6437 16.6654 17.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2893 -13.9303 -13.8433 -13.6166 -13.6149 -13.6072 -9.9481 -9.4748 -9.3785 -7.7197 -7.1514 -6.0127 1.7342 4.9729 6.1769 6.4776 7.1128 8.1874 8.7544 9.1002 9.2900 16.3096 16.9730 17.1064 17.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2777 PWs) bands (ev): -28.2867 -13.9024 -13.8367 -13.6184 -13.6129 -13.6127 -9.7994 -9.5762 -9.3892 -7.8639 -6.6943 -6.4616 1.0890 5.4334 6.2661 6.7283 7.2090 7.6449 9.0783 9.2427 9.8034 16.0551 16.8287 17.1060 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2839 -13.8972 -13.8094 -13.6211 -13.6155 -13.6128 -9.7660 -9.5973 -9.3749 -7.5860 -7.0378 -6.5500 0.8470 5.6126 6.0218 7.0169 7.0345 8.0433 8.8953 9.1652 9.9308 17.0269 17.1657 17.1886 17.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2812 -13.8886 -13.7841 -13.6235 -13.6155 -13.6155 -9.6624 -9.6624 -9.3641 -7.3683 -6.9859 -6.9859 0.5486 5.7974 5.8428 7.0478 7.0478 8.6066 8.9159 8.9159 10.2254 16.8725 17.3794 17.4712 17.4712 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 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2814 -13.8359 -13.8359 -13.6196 -13.6196 -13.6179 -9.6833 -9.4920 -9.4920 -7.6797 -6.7918 -6.7918 0.0419 6.3032 6.6144 6.6144 7.3488 7.3488 9.6769 9.6769 9.9300 16.2820 16.8736 16.8736 17.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2787 -13.8356 -13.8024 -13.6229 -13.6211 -13.6193 -9.6241 -9.5379 -9.4475 -7.4607 -7.0974 -6.8431 -0.3280 6.2122 6.5209 6.6529 7.3081 8.1806 9.6929 9.7390 10.0680 16.4797 16.6975 16.8768 17.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2761 -13.8191 -13.7838 -13.6252 -13.6225 -13.6225 -9.5456 -9.5456 -9.4430 -7.2666 -7.1305 -7.1305 -0.7626 6.1539 6.5182 6.5182 7.7531 8.6195 9.8760 9.8760 10.2815 16.3547 16.4612 16.4612 17.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2736 -13.7838 -13.7838 -13.6261 -13.6261 -13.6261 -9.4818 -9.4818 -9.4818 -7.2083 -7.2083 -7.2083 -1.2716 6.3394 6.3394 6.3394 8.6260 8.6260 10.3102 10.3102 10.3102 15.9898 15.9898 15.9898 17.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8306 ev ! total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 4.3E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -150.75602074 Ry hartree contribution = 107.95487926 Ry xc contribution = -88.16834319 Ry ewald contribution = -248.26694556 Ry smearing contrib. (-TS) = -0.00002156 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000002 -0.00000002 -0.00000002 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.54 -0.00000367 0.00000000 0.00000000 -0.54 0.00 0.00 0.00000000 -0.00000367 0.00000000 0.00 -0.54 0.00 0.00000000 0.00000000 -0.00000367 0.00 0.00 -0.54 kinetic stress (kbar) 21402.05 0.00 0.00 0.00 21402.05 0.00 0.00 0.00 21402.05 local stress (kbar) 792.13 0.00 -0.00 0.00 792.13 0.00 -0.00 0.00 792.13 nonloc. stress (kbar) 5792.30 0.00 0.00 0.00 5792.30 0.00 0.00 0.00 5792.30 hartree stress (kbar) 14993.47 -0.00 0.00 -0.00 14993.47 0.00 0.00 0.00 14993.47 exc-cor stress (kbar) 4235.70 -0.00 -0.00 -0.00 4235.70 0.00 -0.00 0.00 4235.70 corecor stress (kbar) -12735.27 0.00 0.00 0.00 -12735.27 0.00 0.00 0.00 -12735.27 ewald stress (kbar) -34480.92 0.00 0.00 0.00 -34480.92 0.00 0.00 0.00 -34480.92 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -379.2364517861 Ry new trust radius = 0.0003443318 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 352.96123 a.u.^3 ( 52.30346 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.869878845 1.869878845 1.869878845 O 1.869878845 1.869878845 0.000000000 O 1.869878845 0.000000000 1.869878845 O 0.000000000 1.869878845 1.869878845 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 41.98845, renormalised to 42.00000 total cpu time spent up to now is 81.8 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 87.3 secs total energy = -379.23644055 Ry Harris-Foulkes estimate = -379.27449307 Ry estimated scf accuracy < 0.00000657 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.6 total cpu time spent up to now is 91.1 secs total energy = -379.23645144 Ry Harris-Foulkes estimate = -379.23645775 Ry estimated scf accuracy < 0.00001620 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.2 total cpu time spent up to now is 94.8 secs total energy = -379.23645236 Ry Harris-Foulkes estimate = -379.23645292 Ry estimated scf accuracy < 0.00000209 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 98.3 secs total energy = -379.23645207 Ry Harris-Foulkes estimate = -379.23645242 Ry estimated scf accuracy < 0.00000114 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 1.1 total cpu time spent up to now is 101.8 secs total energy = -379.23645194 Ry Harris-Foulkes estimate = -379.23645212 Ry estimated scf accuracy < 0.00000040 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 105.5 secs total energy = -379.23645198 Ry Harris-Foulkes estimate = -379.23645198 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 1.2 total cpu time spent up to now is 109.0 secs total energy = -379.23645196 Ry Harris-Foulkes estimate = -379.23645198 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9714 -13.9714 -13.5972 -13.5972 -13.5972 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9709 -13.9436 -13.6001 -13.6001 -13.5973 -9.8131 -9.3618 -9.3618 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 17.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8612 -13.6086 -13.6086 -13.5969 -10.1122 -9.3388 -9.3388 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6028 -13.6002 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0083 15.8511 15.9277 17.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8753 -13.6083 -13.6055 -13.5996 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7365 3.9229 5.4379 6.9426 7.9003 8.3184 8.7375 8.8066 9.2717 14.7669 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8473 -13.6109 -13.6082 -13.5994 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9305 -13.8324 -13.6130 -13.6051 -13.6045 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8056 -13.6155 -13.6074 -13.6045 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9179 -13.7793 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9274 -13.9274 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3326 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5266 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8682 -13.6087 -13.6076 -13.6024 -9.9126 -9.4726 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8386 -13.6117 -13.6100 -13.6022 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.3334 ( 2777 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8046 -13.6162 -13.6105 -13.6078 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8840 -13.7793 -13.6186 -13.6106 -13.6106 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6129 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7976 -13.6180 -13.6162 -13.6144 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0721 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2711 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6212 -13.6212 -13.6212 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23645196 Ry Harris-Foulkes estimate = -379.23645196 Ry estimated scf accuracy < 2.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72204085 Ry hartree contribution = 107.94466988 Ry xc contribution = -88.16936428 Ry ewald contribution = -248.28969563 Ry smearing contrib. (-TS) = -0.00002109 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000002 -0.00000002 -0.00000002 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.04 -0.00000027 0.00000000 0.00000000 -0.04 0.00 0.00 0.00000000 -0.00000027 0.00000000 0.00 -0.04 0.00 0.00000000 0.00000000 -0.00000027 0.00 0.00 -0.04 kinetic stress (kbar) 21408.57 0.00 0.00 0.00 21408.57 0.00 0.00 0.00 21408.57 local stress (kbar) 796.94 -0.00 -0.00 -0.00 796.94 -0.00 -0.00 -0.00 796.94 nonloc. stress (kbar) 5793.87 0.00 0.00 0.00 5793.87 0.00 0.00 0.00 5793.87 hartree stress (kbar) 14996.18 -0.00 0.00 -0.00 14996.18 0.00 0.00 0.00 14996.18 exc-cor stress (kbar) 4236.75 0.00 -0.00 0.00 4236.75 -0.00 -0.00 -0.00 4236.75 corecor stress (kbar) -12738.79 -0.00 0.00 -0.00 -12738.79 0.00 0.00 0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 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 = -379.2364519633 Ry Begin final coordinates new unit-cell volume = 352.96123 a.u.^3 ( 52.30346 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.869878845 1.869878845 1.869878845 O 1.869878845 1.869878845 0.000000000 O 1.869878845 0.000000000 1.869878845 O 0.000000000 1.869878845 1.869878845 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 2385 949 293 87655 22119 3743 bravais-lattice index = 0 lattice parameter (alat) = 7.0678 a.u. unit-cell volume = 352.9612 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067765 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) = ( 0.999908 0.000000 0.000000 ) a(2) = ( 0.000000 0.999908 0.000000 ) a(3) = ( 0.000000 0.000000 0.999908 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000092 0.000000 0.000000 ) b(2) = ( 0.000000 1.000092 0.000000 ) b(3) = ( 0.000000 0.000000 1.000092 ) PseudoPot. # 1 for Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.4999542 0.4999542 0.4999542 ) 3 O tau( 3) = ( 0.4999542 0.4999542 0.0000000 ) 4 O tau( 4) = ( 0.4999542 0.0000000 0.4999542 ) 5 O tau( 5) = ( 0.0000000 0.4999542 0.4999542 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666819), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333639), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000458), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666819 0.1666819), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666819 0.3333639), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666819 -0.5000458), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333639 0.3333639), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333639 -0.5000458), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000458 -0.5000458), wk = 0.0277778 k( 11) = ( 0.1666819 0.1666819 0.1666819), wk = 0.0740741 k( 12) = ( 0.1666819 0.1666819 0.3333639), wk = 0.2222222 k( 13) = ( 0.1666819 0.1666819 -0.5000458), wk = 0.1111111 k( 14) = ( 0.1666819 0.3333639 0.3333639), wk = 0.2222222 k( 15) = ( 0.1666819 0.3333639 -0.5000458), wk = 0.2222222 k( 16) = ( 0.1666819 -0.5000458 -0.5000458), wk = 0.0555556 k( 17) = ( 0.3333639 0.3333639 0.3333639), wk = 0.0740741 k( 18) = ( 0.3333639 0.3333639 -0.5000458), wk = 0.1111111 k( 19) = ( 0.3333639 -0.5000458 -0.5000458), wk = 0.0555556 k( 20) = ( -0.5000458 -0.5000458 -0.5000458), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 146.2 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.7 total cpu time spent up to now is 150.6 secs total energy = -378.82876234 Ry Harris-Foulkes estimate = -379.51575327 Ry estimated scf accuracy < 0.92169349 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.5 total cpu time spent up to now is 154.4 secs total energy = -379.01571481 Ry Harris-Foulkes estimate = -379.51122187 Ry estimated scf accuracy < 1.02297946 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.8 total cpu time spent up to now is 158.0 secs total energy = -379.23426628 Ry Harris-Foulkes estimate = -379.23795912 Ry estimated scf accuracy < 0.00882504 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.2 total cpu time spent up to now is 161.7 secs total energy = -379.23638145 Ry Harris-Foulkes estimate = -379.23648597 Ry estimated scf accuracy < 0.00043004 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 165.4 secs total energy = -379.23644295 Ry Harris-Foulkes estimate = -379.23645589 Ry estimated scf accuracy < 0.00002248 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.3 total cpu time spent up to now is 169.0 secs total energy = -379.23644713 Ry Harris-Foulkes estimate = -379.23644707 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 172.7 secs total energy = -379.23644725 Ry Harris-Foulkes estimate = -379.23644724 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 176.3 secs total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.6 total cpu time spent up to now is 180.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3618 -9.3618 -8.9509 -5.8859 -5.5579 3.6742 3.6742 3.7290 8.5078 8.6670 8.7658 8.7658 9.1449 9.1449 12.3021 15.5511 15.6456 17.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3334 ( 2778 PWs) bands (ev): -28.2929 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5299 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3388 -9.3388 -7.7755 -7.3251 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0025 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0082 15.8511 15.9277 17.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6144 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7374 8.8066 9.2717 14.7668 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7966 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6051 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1713 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8056 -13.6156 -13.6075 -13.6045 -9.8268 -9.6290 -9.3240 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9008 7.2949 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6043 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5265 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6024 -9.9125 -9.4725 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1305 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1159 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.3334 ( 2761 PWs) bands (ev): -28.2817 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4583 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5000 ( 2778 PWs) bands (ev): -28.2789 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0471 8.8990 9.1689 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2762 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3592 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2294 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334 0.3334 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2784 PWs) bands (ev): -28.2737 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6196 -9.5333 -9.4427 -7.4577 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0720 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2711 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7570 8.6237 9.8799 9.8799 10.2856 16.3600 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 4.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72204065 Ry hartree contribution = 107.94467339 Ry xc contribution = -88.16936328 Ry ewald contribution = -248.28969563 Ry smearing contrib. (-TS) = -0.00002109 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000002 -0.00000002 -0.00000002 atom 3 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000013 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000013 0.00000000 0.00 -0.02 0.00 0.00000000 0.00000000 -0.00000013 0.00 0.00 -0.02 kinetic stress (kbar) 21408.58 0.00 0.00 0.00 21408.58 0.00 0.00 0.00 21408.58 local stress (kbar) 796.94 -0.00 -0.00 -0.00 796.94 -0.00 -0.00 -0.00 796.94 nonloc. stress (kbar) 5793.88 0.00 0.00 0.00 5793.88 0.00 0.00 0.00 5793.88 hartree stress (kbar) 14996.18 -0.00 0.00 -0.00 14996.18 0.00 0.00 0.00 14996.18 exc-cor stress (kbar) 4236.75 -0.00 -0.00 -0.00 4236.75 0.00 -0.00 0.00 4236.75 corecor stress (kbar) -12738.79 0.00 0.00 0.00 -12738.79 0.00 0.00 0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 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 : 12.89s CPU 13.05s WALL ( 2 calls) electrons : 96.55s CPU 97.72s WALL ( 3 calls) update_pot : 8.04s CPU 8.09s WALL ( 1 calls) forces : 21.23s CPU 21.35s WALL ( 3 calls) stress : 51.60s CPU 52.00s WALL ( 3 calls) Called by init_run: wfcinit : 0.49s CPU 0.50s WALL ( 2 calls) potinit : 2.09s CPU 2.12s WALL ( 2 calls) Called by electrons: c_bands : 16.79s CPU 16.99s WALL ( 27 calls) sum_band : 33.86s CPU 34.24s WALL ( 27 calls) v_of_rho : 4.99s CPU 5.16s WALL ( 29 calls) v_h : 0.34s CPU 0.34s WALL ( 29 calls) v_xc : 5.54s CPU 5.71s WALL ( 35 calls) newd : 44.59s CPU 44.92s WALL ( 29 calls) mix_rho : 0.66s CPU 0.70s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 186 calls) cegterg : 14.66s CPU 14.86s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 81 calls) addusdens : 28.74s CPU 29.09s WALL ( 27 calls) Called by *egterg: h_psi : 12.28s CPU 12.32s WALL ( 281 calls) s_psi : 0.65s CPU 0.66s WALL ( 281 calls) g_psi : 0.04s CPU 0.10s WALL ( 194 calls) cdiaghg : 0.33s CPU 0.31s WALL ( 269 calls) cegterg:over : 0.60s CPU 0.58s WALL ( 194 calls) cegterg:upda : 0.46s CPU 0.43s WALL ( 194 calls) cegterg:last : 0.21s CPU 0.23s WALL ( 84 calls) Called by h_psi: h_psi:vloc : 10.92s CPU 10.96s WALL ( 281 calls) h_psi:vnl : 1.29s CPU 1.30s WALL ( 281 calls) add_vuspsi : 0.68s CPU 0.66s WALL ( 281 calls) General routines calbec : 0.87s CPU 0.91s WALL ( 380 calls) fft : 3.48s CPU 3.54s WALL ( 532 calls) ffts : 0.07s CPU 0.07s WALL ( 56 calls) fftw : 10.16s CPU 10.25s WALL ( 12973 calls) interpolate : 0.55s CPU 0.57s WALL ( 56 calls) Parallel routines fft_scatter : 1.58s CPU 1.75s WALL ( 13561 calls) PWSCF : 3m12.39s CPU 3m16.07s WALL This run was terminated on: 18:55:29 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915775 resources: utime ~1554s, stime ~10s, Rss ~140344, inblocks ~190740, outblocks ~151222 ; . 73 aiida/nodes/24/9c/da3f-bf06-401d-9ff3-e365036329d8/path/data-file.xml 5dd303ef87fcd4dbb5c7408ea105cc5d f97b37f25cca0c340ac692886779a9584db883c2 ? ;
T T F F None free 7.067765437717073E+000 7.067765437717073E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838880082E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838880082E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838880082E+000 1.000091635494378E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000091635494378E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000091635494378E+000 5 3 Ca 4.007800000000000E+001 ca_pbesol_v1.uspp.F.UPF Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.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 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 2800 F 87655 22119 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 31 25 4.200000000000000E+001 3.982236611961241E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666819392490629E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333638784981259E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000458177471888E-001 2.777777777777777E-002 0.000000000000000E+000 1.666819392490629E-001 1.666819392490629E-001 1.111111111111111E-001 0.000000000000000E+000 1.666819392490629E-001 3.333638784981259E-001 2.222222222222222E-001 0.000000000000000E+000 1.666819392490629E-001 -5.000458177471888E-001 1.111111111111111E-001 0.000000000000000E+000 3.333638784981259E-001 3.333638784981259E-001 1.111111111111111E-001 0.000000000000000E+000 3.333638784981259E-001 -5.000458177471888E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000458177471888E-001 -5.000458177471888E-001 2.777777777777777E-002 1.666819392490629E-001 1.666819392490629E-001 1.666819392490629E-001 7.407407407407406E-002 1.666819392490629E-001 1.666819392490629E-001 3.333638784981259E-001 2.222222222222222E-001 1.666819392490629E-001 1.666819392490629E-001 -5.000458177471888E-001 1.111111111111111E-001 1.666819392490629E-001 3.333638784981259E-001 3.333638784981259E-001 2.222222222222222E-001 1.666819392490629E-001 3.333638784981259E-001 -5.000458177471888E-001 2.222222222222222E-001 1.666819392490629E-001 -5.000458177471888E-001 -5.000458177471888E-001 5.555555555555554E-002 3.333638784981259E-001 3.333638784981259E-001 3.333638784981259E-001 7.407407407407406E-002 3.333638784981259E-001 3.333638784981259E-001 -5.000458177471888E-001 1.111111111111111E-001 3.333638784981259E-001 -5.000458177471888E-001 -5.000458177471888E-001 5.555555555555554E-002 -5.000458177471888E-001 -5.000458177471888E-001 -5.000458177471888E-001 9.259259259259257E-003 2800 2777 2789 2778 2762 2774 2776 2762 2758 2764 2752 2755 2773 2768 2761 2778 2780 2779 2784 2756 2800
; . 74 aiida/nodes/29/ . . ? . . 75 aiida/nodes/29/c9/ . . ? . . 76 aiida/nodes/29/c9/803c-641e-4bd2-bb8b-532ebd0669ea/ . . ? . . 77 aiida/nodes/29/c9/803c-641e-4bd2-bb8b-532ebd0669ea/path/ . . ? . . 78 aiida/nodes/30/ . . ? . . 79 aiida/nodes/30/d6/ . . ? . . 80 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/ . . ? . . 81 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/path/ . . ? . . 82 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/ . . ? . . 83 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/.aiida/ . . ? . . 84 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/.aiida/calcinfo.json bfbf45c0ce564d7903065bde664492a8 bee4ffbf675f5bb4bb5c53e77703fa40f75a8e16 ? '{"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/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/1e/e6/e520-d8fb-4bd8-9af0-1cd2e2c6bcda/path/ge_pbesol_v1.uspp.F.UPF", "./pseudo/ge_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "30d66a44-547d-4d86-a517-9097e6ce7d5d"}' . 85 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/.aiida/job_tmpl.json 42987dd28444c9654a167e08556cef21 af1a620a8a33e06e04507954c23ad7a55d91a986 ? '{"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-34741", "stdin_name": null}' . 86 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/_aiidasubmit.sh 4c3f710eaffb019dd5a9d917de38b0f8 ec2c8d3a21dffcbfa9b0e526ee5dd4bad323244d ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34741" #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' ; . 87 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/aiida.in db94b219ef27dbf6c13c18ae09ce31af 8c30437f19b54958792b5d5ca7155189369878cc ? ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Ca 40.078 ca_pbesol_v1.uspp.F.UPF Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Ca 0.0000000000 -0.0000000000 0.0000000000 Ge 1.8700501927 1.8700501927 1.8700501927 O 1.8700501927 1.8700501927 0.0000000000 O 1.8700501927 0.0000000000 1.8700501927 O 0.0000000000 1.8700501927 1.8700501927 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7401003853 0.0000000000 0.0000000000 0.0000000000 3.7401003853 0.0000000000 0.0000000000 0.0000000000 3.7401003853 ; . 88 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/out/ . . ? . . 89 aiida/nodes/30/d6/6a44-547d-4d86-a517-9097e6ce7d5d/raw_input/pseudo/ . . ? . . 90 aiida/nodes/3b/ . . ? . . 91 aiida/nodes/3b/18/ . . ? . . 92 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? . . 93 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? . . 94 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 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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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aiida/nodes/3c/0a/065b-39aa-43f4-be6c-18f119e344d7/path/ . . ? . . 99 aiida/nodes/3c/0a/065b-39aa-43f4-be6c-18f119e344d7/path/atomic_positions_relax.npy bc0fcc0f86fbe2ed30eb7e378335d541 7dc2ac31e150da51b5a0808ee773fd55f9b15807 ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIsIDUsIDMpLCB9ICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAC1HWwUBuv9P7Ud bBQG6/0/tR1sFAbr/T+1HWwUBuv9P7UdbBQG6/0/AAAAAAAAAAC1HWwUBuv9PwAAAAAAAAAAtR1s FAbr/T8AAAAAAAAAALUdbBQG6/0/tR1sFAbr/T8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAC1HWwU Buv9P7UdbBQG6/0/tR1sFAbr/T+1HWwUBuv9P7UdbBQG6/0/AAAAAAAAAAC1HWwUBuv9PwAAAAAA AAAAtR1sFAbr/T8AAAAAAAAAALUdbBQG6/0/tR1sFAbr/T8= ; base64 100 aiida/nodes/3c/0a/065b-39aa-43f4-be6c-18f119e344d7/path/atomic_species_name.npy 9840b0eabeb926f56c5619ba9757f18b 9b6b1d5b3a34da9140d1933473149b88fe7185b7 ? ;=93NUMPY=01=00F=00{'descr': '|S2', 'fortran_order': False, 'shape': (5,), }= =20 CaGeO=00O=00O=00 ; quoted-printable 101 aiida/nodes/3c/0a/065b-39aa-43f4-be6c-18f119e344d7/path/energy.npy 995757ce48d31f8d4d614dc9d1ec294b 1f112f40a8a2cd1dab75c67f7c9380512f62353d ? ;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 141 aiida/nodes/6b/dd/6b02-e7f2-4548-b14f-d8aed5acd97f/raw_input/aiida.in a688611ff17497fe84f455a3868110f6 790d226dac0d2446a3f2ff62f36c56f241f66093 ? ;&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 Ca 40.078 ca_pbesol_v1.uspp.F.UPF Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Ca 0.0000000000 0.0000000000 0.0000000000 Ge 1.8698788454 1.8698788454 1.8698788454 O 1.8698788454 1.8698788454 0.0000000000 O 1.8698788454 0.0000000000 1.8698788454 O 0.0000000000 1.8698788454 1.8698788454 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7397576908 0.0000000000 0.0000000000 0.0000000000 3.7397576908 0.0000000000 0.0000000000 0.0000000000 3.7397576908 ; . 142 aiida/nodes/6b/dd/6b02-e7f2-4548-b14f-d8aed5acd97f/raw_input/out/ . . ? . . 143 aiida/nodes/6b/dd/6b02-e7f2-4548-b14f-d8aed5acd97f/raw_input/pseudo/ . . ? . . 144 aiida/nodes/6d/ . . ? . . 145 aiida/nodes/6d/38/ . . ? . . 146 aiida/nodes/6d/38/cb29-f993-4fc5-b1d0-1df11221701e/ . . ? . . 147 aiida/nodes/6d/38/cb29-f993-4fc5-b1d0-1df11221701e/path/ . . ? . . 148 aiida/nodes/71/ . . ? . . 149 aiida/nodes/71/fe/ . . ? . . 150 aiida/nodes/71/fe/d6e3-3514-4130-a9d0-77ff3c988790/ . . ? . . 151 aiida/nodes/71/fe/d6e3-3514-4130-a9d0-77ff3c988790/path/ . . ? . . 152 aiida/nodes/71/fe/d6e3-3514-4130-a9d0-77ff3c988790/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ;=93NUMPY=01=00F=00{'descr': '=98=1A=8E=FF=07=CA=EF=3D ; quoted-printable 157 aiida/nodes/71/fe/d6e3-3514-4130-a9d0-77ff3c988790/path/energy_ewald.npy b717213f6ab3886510b1c8b528e77767 eccd300efaf97becd702d630c4701325eaa9f94a ? ;=93NUMPY=01=00F=00{'descr': '=BC=C6=D7=17=98=F3=A1=3D=A6=B3=1Fuu=EF=87=3D= =FA=3DYY=F3=B8|=3D ; quoted-printable 188 aiida/nodes/8e/cb/a9ec-1196-4835-aaed-6cfb7d9f2077/path/energy_ewald.npy 605966b1098186c1aad4f5c800724427 b1a706a78ed604fb04885c70a7b640f9508366f0 ? ;=93NUMPY=01=00F=00{'descr': ' Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius 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1.24776212322E+00 1.24887548120E+00 1.25041291764E+00 1.25204189369E+00 1.25221524966E+00 1.24771502054E+00 1.23320737404E+00 1.20091299507E+00 1.14057205055E+00 1.03996219334E+00 9.01069547921E-01 7.17569380991E-01 4.92806464741E-01 2.49953069184E-01 5.25767398511E-02 -2.87456827249E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 1.19365245510E-01 1 2 -4.12699712748E-01 2 2 -6.38862024218E-01 3 3 3.49242395463E+00 3 4 5.21185507020E+00 4 4 7.67199790858E+00 5 5 4.16123847924E+01 5 6 4.11915999301E+00 6 6 3.95307305782E-01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -2.74888214663E-01 Q_int 0.00000000000E+00 -1.63607845890E-11 -6.65665779495E-11 -1.52353226188E-10 -2.75526150728E-10 -4.37962913446E-10 -6.41615873100E-10 -8.88514936233E-10 -1.18077040587E-09 -1.52057593143E-09 -1.91021156336E-09 -2.35204691626E-09 -2.84854444410E-09 -3.40226283167E-09 -4.01586050617E-09 -4.69209927317E-09 -5.43384808136E-09 -6.24408692047E-09 -7.12591085710E-09 -8.08253421326E-09 -9.11729489252E-09 -1.02336588591E-08 -1.14352247749E-08 -1.27257288007E-08 -1.41090495660E-08 -1.55892133147E-08 -1.71703992323E-08 -1.88569449600E-08 -2.06533523044E-08 -2.25642931466E-08 -2.45946155611E-08 -2.67493501482E-08 -2.90337165909E-08 -3.14531304409E-08 -3.40132101441E-08 -3.67197843127E-08 -3.95788992522E-08 -4.25968267541E-08 -4.57800721604E-08 -4.91353827129E-08 -5.26697561937E-08 -5.63904498707E-08 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 225 aiida/nodes/b1/ . . ? . . 226 aiida/nodes/b1/cc/ . . ? . . 227 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/ . . ? . . 228 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/path/ . . ? . . 229 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/ . . ? . . 230 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/.aiida/ . . ? . . 231 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/.aiida/calcinfo.json d629b7e300ca6d4f736c5489eec29b0a ef81b1b362806bd5273df833a7285e293d390a3b ? '{"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/a8/fc/0efa-9e16-4a34-b4f0-f750dca5cbb5/path/ca_pbesol_v1.uspp.F.UPF", "./pseudo/ca_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/1e/e6/e520-d8fb-4bd8-9af0-1cd2e2c6bcda/path/ge_pbesol_v1.uspp.F.UPF", "./pseudo/ge_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "stdout_name": "aiida.out", "cmdline_params": ["-nk", "8", "-in", "aiida.in"], "uuid": "b1cc6fcc-c54f-4b07-a62c-87f42b6e459d"}' . 232 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/.aiida/job_tmpl.json a05157560974c82aa20c754b248cfb6d f4c17b6b49ef3175208088a32c9ef4b973af592b ? '{"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-34258", "stdin_name": null}' . 233 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/_aiidasubmit.sh f6238286191d597c56d4fe464d772da6 3f2b693afeefe35e2807572119760f1de31a929c ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34258" #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' ; . 234 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/aiida.in fd1b38d718f57192b0fbbfef38728492 847c18b97046f576b9e6a40ea7fc098adb24557d ? ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 1 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization = 0.0000000000d+00 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES Ca 40.078 ca_pbesol_v1.uspp.F.UPF Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Ca 0.0000000000 0.0000000000 0.0000000000 Ge 1.8914371050 1.8914371050 1.8914371050 O 1.8914371050 1.8914371050 0.0000000000 O 1.8914371050 0.0000000000 1.8914371050 O 0.0000000000 1.8914371050 1.8914371050 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7828742100 0.0000000000 0.0000000000 0.0000000000 3.7828742100 0.0000000000 0.0000000000 0.0000000000 3.7828742100 ; . 235 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/out/ . . ? . . 236 aiida/nodes/b1/cc/6fcc-c54f-4b07-a62c-87f42b6e459d/raw_input/pseudo/ . . ? . . 237 aiida/nodes/ba/ . . ? . . 238 aiida/nodes/ba/6b/ . . ? . . 239 aiida/nodes/ba/6b/0928-26dc-496c-85e8-a1ea0db13cc4/ . . ? . . 240 aiida/nodes/ba/6b/0928-26dc-496c-85e8-a1ea0db13cc4/path/ . . ? . . 241 aiida/nodes/d5/ . . ? . . 242 aiida/nodes/d5/2d/ . . ? . . 243 aiida/nodes/d5/2d/4059-56d8-4e0a-885b-631847dacc69/ . . ? . . 244 aiida/nodes/d5/2d/4059-56d8-4e0a-885b-631847dacc69/path/ . . ? . . 245 aiida/nodes/d5/2d/4059-56d8-4e0a-885b-631847dacc69/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ; ; . 246 aiida/nodes/d5/2d/4059-56d8-4e0a-885b-631847dacc69/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ; ; . 247 aiida/nodes/d5/2d/4059-56d8-4e0a-885b-631847dacc69/path/aiida.out a0ed3913193855f177a399f6e6430bfc 94948dc4e2ef9be10fa03d6d983d4489f52bb672 ? ; 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 2385 949 293 87655 22119 3743 Generating pointlists ... new r_m : 0.2917 (alat units) 2.0613 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.4576 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.4576 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.0671 a.u. unit-cell volume = 352.9612 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067118 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Ca 0.500 Ge 0.500 O 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.67 Mb ( 87655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.8922 magn: 1.2373 constr: 0.0000 atom: 2 charge: 10.3034 magn: 1.6279 constr: 0.0000 atom: 3 charge: 5.4356 magn: 0.1502 constr: 0.0000 atom: 4 charge: 5.4356 magn: 0.1502 constr: 0.0000 atom: 5 charge: 5.4356 magn: 0.1502 constr: 0.0000 total cpu time spent up to now is 16.1 secs total energy = -378.67211467 Ry Harris-Foulkes estimate = -378.43411705 Ry estimated scf accuracy < 3.13687844 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 8.0417 magn: 0.6698 constr: 0.0000 atom: 2 charge: 10.4212 magn: 0.8686 constr: 0.0000 atom: 3 charge: 5.1155 magn: 0.0638 constr: 0.0000 atom: 4 charge: 5.1155 magn: 0.0638 constr: 0.0000 atom: 5 charge: 5.1155 magn: 0.0638 constr: 0.0000 total cpu time spent up to now is 21.6 secs total energy = -378.82971343 Ry Harris-Foulkes estimate = -379.42972893 Ry estimated scf accuracy < 1.30108259 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.9851 magn: 0.0180 constr: 0.0000 atom: 2 charge: 10.3805 magn: 0.0140 constr: 0.0000 atom: 3 charge: 5.2308 magn: -0.0217 constr: 0.0000 atom: 4 charge: 5.2308 magn: -0.0217 constr: 0.0000 atom: 5 charge: 5.2308 magn: -0.0217 constr: 0.0000 total cpu time spent up to now is 27.0 secs total energy = -379.20139084 Ry Harris-Foulkes estimate = -379.26614475 Ry estimated scf accuracy < 0.25961756 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.9748 magn: 0.0050 constr: 0.0000 atom: 2 charge: 10.3705 magn: 0.0024 constr: 0.0000 atom: 3 charge: 5.2366 magn: -0.0115 constr: 0.0000 atom: 4 charge: 5.2366 magn: -0.0115 constr: 0.0000 atom: 5 charge: 5.2366 magn: -0.0115 constr: 0.0000 total cpu time spent up to now is 32.5 secs total energy = -379.23582180 Ry Harris-Foulkes estimate = -379.23631250 Ry estimated scf accuracy < 0.00118655 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 4.9 Magnetic moment per site: atom: 1 charge: 7.9758 magn: 0.0019 constr: 0.0000 atom: 2 charge: 10.3712 magn: 0.0012 constr: 0.0000 atom: 3 charge: 5.2367 magn: -0.0052 constr: 0.0000 atom: 4 charge: 5.2367 magn: -0.0052 constr: 0.0000 atom: 5 charge: 5.2367 magn: -0.0052 constr: 0.0000 total cpu time spent up to now is 38.5 secs total energy = -379.23643411 Ry Harris-Foulkes estimate = -379.23642864 Ry estimated scf accuracy < 0.00003669 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0004 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0006 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0014 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0014 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0014 constr: 0.0000 total cpu time spent up to now is 44.0 secs total energy = -379.23644585 Ry Harris-Foulkes estimate = -379.23644212 Ry estimated scf accuracy < 0.00000284 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 2.3 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0001 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 49.5 secs total energy = -379.23644710 Ry Harris-Foulkes estimate = -379.23644680 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 55.2 secs total energy = -379.23644725 Ry Harris-Foulkes estimate = -379.23644724 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: -0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 60.8 secs total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-12, avg # of iterations = 2.6 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 66.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2560 9.2560 9.2560 11.1997 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 16.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3389 -9.3389 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0083 15.8511 15.9277 17.0247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7365 3.9229 5.4379 6.9426 7.9003 8.3184 8.7375 8.8066 9.2718 14.7669 16.5002 16.7153 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1556 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6051 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6045 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1309 18.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3326 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5266 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3909 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6485 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9779 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7430 10.0721 16.4854 16.7028 16.8820 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2712 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4383 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2560 9.2560 9.2560 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 17.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3389 -9.3389 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0082 15.8511 15.9277 17.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7375 8.8066 9.2718 14.7669 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6051 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6046 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1309 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5265 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2874 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3909 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5717 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7430 10.0721 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2712 -13.8144 -13.7791 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4383 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 4.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72202942 Ry hartree contribution = 107.94465935 Ry xc contribution = -88.16936047 Ry ewald contribution = -248.28969562 Ry smearing contrib. (-TS) = -0.00002109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.02 -0.00000013 0.00000000 0.00000000 -0.02 0.00 0.00 0.00000000 -0.00000013 0.00000000 0.00 -0.02 0.00 0.00000000 0.00000000 -0.00000013 0.00 0.00 -0.02 kinetic stress (kbar) 21408.58 0.00 0.00 0.00 21408.58 0.00 0.00 0.00 21408.58 local stress (kbar) 796.95 -0.00 -0.00 -0.00 796.95 -0.00 -0.00 -0.00 796.95 nonloc. stress (kbar) 5793.89 0.00 0.00 0.00 5793.89 0.00 0.00 0.00 5793.89 hartree stress (kbar) 14996.18 0.00 -0.00 0.00 14996.18 -0.00 -0.00 -0.00 14996.18 exc-cor stress (kbar) 4236.75 0.00 0.00 0.00 4236.75 0.00 0.00 0.00 4236.75 corecor stress (kbar) -12738.79 -0.00 -0.00 -0.00 -12738.79 -0.00 -0.00 -0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -379.2364472581 Ry Begin final coordinates new unit-cell volume = 352.96123 a.u.^3 ( 52.30346 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 0.000000000 0.000000000 0.000000000 3.739757691 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.869878845 1.869878845 1.869878845 O 1.869878845 1.869878845 0.000000000 O 1.869878845 0.000000000 1.869878845 O 0.000000000 1.869878845 1.869878845 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 2385 949 293 87655 22119 3743 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.0671 a.u. unit-cell volume = 352.9612 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.067118 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Ca 0.500 Ge 0.500 O 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 110.6 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.2 Magnetic moment per site: atom: 1 charge: 7.8913 magn: 1.2376 constr: 0.0000 atom: 2 charge: 10.3045 magn: 1.6273 constr: 0.0000 atom: 3 charge: 5.4306 magn: 0.1503 constr: 0.0000 atom: 4 charge: 5.4306 magn: 0.1503 constr: 0.0000 atom: 5 charge: 5.4306 magn: 0.1503 constr: 0.0000 total cpu time spent up to now is 117.6 secs total energy = -378.69149912 Ry Harris-Foulkes estimate = -378.43898484 Ry estimated scf accuracy < 3.12239981 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.41 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 8.0400 magn: 0.6631 constr: 0.0000 atom: 2 charge: 10.4208 magn: 0.8602 constr: 0.0000 atom: 3 charge: 5.1140 magn: 0.0631 constr: 0.0000 atom: 4 charge: 5.1140 magn: 0.0631 constr: 0.0000 atom: 5 charge: 5.1140 magn: 0.0631 constr: 0.0000 total cpu time spent up to now is 123.0 secs total energy = -378.83972444 Ry Harris-Foulkes estimate = -379.41806118 Ry estimated scf accuracy < 1.25868826 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 7.9850 magn: 0.0183 constr: 0.0000 atom: 2 charge: 10.3796 magn: 0.0150 constr: 0.0000 atom: 3 charge: 5.2311 magn: -0.0217 constr: 0.0000 atom: 4 charge: 5.2311 magn: -0.0217 constr: 0.0000 atom: 5 charge: 5.2311 magn: -0.0217 constr: 0.0000 total cpu time spent up to now is 128.5 secs total energy = -379.20026749 Ry Harris-Foulkes estimate = -379.26840184 Ry estimated scf accuracy < 0.26365563 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 7.9746 magn: 0.0037 constr: 0.0000 atom: 2 charge: 10.3703 magn: 0.0027 constr: 0.0000 atom: 3 charge: 5.2367 magn: -0.0111 constr: 0.0000 atom: 4 charge: 5.2367 magn: -0.0111 constr: 0.0000 atom: 5 charge: 5.2367 magn: -0.0111 constr: 0.0000 total cpu time spent up to now is 133.9 secs total energy = -379.23587572 Ry Harris-Foulkes estimate = -379.23629895 Ry estimated scf accuracy < 0.00105134 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 4.7 Magnetic moment per site: atom: 1 charge: 7.9756 magn: 0.0014 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0013 constr: 0.0000 atom: 3 charge: 5.2367 magn: -0.0049 constr: 0.0000 atom: 4 charge: 5.2367 magn: -0.0049 constr: 0.0000 atom: 5 charge: 5.2367 magn: -0.0049 constr: 0.0000 total cpu time spent up to now is 139.8 secs total energy = -379.23643435 Ry Harris-Foulkes estimate = -379.23643092 Ry estimated scf accuracy < 0.00003777 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0004 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0006 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0013 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0013 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0013 constr: 0.0000 total cpu time spent up to now is 145.3 secs total energy = -379.23644600 Ry Harris-Foulkes estimate = -379.23644247 Ry estimated scf accuracy < 0.00000251 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0001 constr: 0.0000 atom: 2 charge: 10.3711 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0002 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 150.8 secs total energy = -379.23644711 Ry Harris-Foulkes estimate = -379.23644686 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 156.4 secs total energy = -379.23644725 Ry Harris-Foulkes estimate = -379.23644724 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.7 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 162.0 secs total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 6.5E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-12, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 7.9755 magn: 0.0000 constr: 0.0000 atom: 2 charge: 10.3711 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.2370 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.2370 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 167.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3618 -9.3618 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7659 8.7659 9.1449 9.1449 12.3021 15.5511 15.6456 16.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3388 -9.3388 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0026 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0083 15.8511 15.9277 17.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7374 8.8066 9.2717 14.7669 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7967 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6052 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6046 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9009 7.2950 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6043 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5266 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6485 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1160 8.1910 8.7581 9.1039 9.2937 16.3174 16.9779 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0471 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2762 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2295 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0721 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2711 -13.8144 -13.7792 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7570 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3022 -13.9715 -13.9715 -13.5973 -13.5973 -13.5973 -9.5113 -9.3695 -9.3695 -9.3695 -5.5717 -5.5717 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1996 15.2004 15.2004 16.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2789 PWs) bands (ev): -28.2991 -13.9710 -13.9437 -13.6002 -13.6002 -13.5973 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5078 8.6670 8.7658 8.7658 9.1449 9.1449 12.3021 15.5511 15.6456 17.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2778 PWs) bands (ev): -28.2930 -13.9700 -13.8886 -13.6058 -13.6058 -13.5971 -10.0376 -9.3465 -9.3465 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3707 16.3720 16.4843 17.7406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -28.2899 -13.9695 -13.8613 -13.6086 -13.6086 -13.5970 -10.1122 -9.3388 -9.3388 -7.7755 -7.3250 -5.5157 3.8857 3.8857 4.2638 6.9771 8.0025 8.2758 8.2758 8.8457 8.8457 15.7392 16.8361 16.8887 16.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -28.2961 -13.9572 -13.9281 -13.6029 -13.6003 -13.5997 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7399 3.0165 3.7531 4.6272 7.7853 8.3434 8.6202 8.8894 9.0000 9.3464 13.0082 15.8511 15.9277 17.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -28.2901 -13.9515 -13.8754 -13.6083 -13.6055 -13.5997 -9.9727 -9.4574 -9.3409 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9426 7.9003 8.3184 8.7374 8.8066 9.2717 14.7668 16.5002 16.7154 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2762 PWs) bands (ev): -28.2871 -13.9503 -13.8474 -13.6110 -13.6083 -13.5995 -10.0252 -9.4441 -9.3339 -7.7474 -7.2113 -5.7903 2.6953 4.0153 5.7966 6.5728 7.6913 8.1630 8.6153 8.7982 9.1117 16.0738 16.9597 17.1557 17.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2758 PWs) bands (ev): -28.2844 -13.9306 -13.8324 -13.6131 -13.6052 -13.6046 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1714 6.1968 6.7465 7.8521 8.0846 8.3211 8.7306 9.7887 15.9389 16.7713 17.4398 17.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2764 PWs) bands (ev): -28.2816 -13.9254 -13.8057 -13.6156 -13.6075 -13.6046 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9011 4.3136 5.9008 7.2949 7.8295 7.9504 8.1219 8.6920 9.8996 17.0229 17.1289 17.3427 17.8711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2752 PWs) bands (ev): -28.2788 -13.9180 -13.7794 -13.6177 -13.6071 -13.6071 -9.7121 -9.7121 -9.3191 -7.4103 -6.9145 -6.9145 1.6497 4.4913 5.6282 7.8498 7.8498 7.9331 7.9331 8.6044 10.2020 17.0082 17.2286 18.1310 18.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -28.2932 -13.9275 -13.9275 -13.6027 -13.6027 -13.6026 -9.8690 -9.4248 -9.4248 -8.5313 -5.9899 -5.9899 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2932 9.2932 13.5265 16.0774 16.0774 16.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -28.2873 -13.9264 -13.8683 -13.6088 -13.6076 -13.6025 -9.9126 -9.4726 -9.3908 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1306 9.1641 9.3333 15.0571 16.6486 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -28.2844 -13.9258 -13.8387 -13.6117 -13.6100 -13.6023 -9.9443 -9.4702 -9.3736 -7.7162 -7.1483 -6.0090 1.7372 4.9760 6.1806 6.4807 7.1159 8.1910 8.7581 9.1039 9.2937 16.3174 16.9780 17.1115 17.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2761 PWs) bands (ev): -28.2818 -13.8978 -13.8320 -13.6135 -13.6080 -13.6078 -9.7954 -9.5716 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0821 9.2465 9.8073 16.0627 16.8337 17.1111 17.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -28.2790 -13.8926 -13.8047 -13.6163 -13.6106 -13.6079 -9.7619 -9.5928 -9.3700 -7.5828 -7.0345 -6.5467 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1690 9.9348 17.0334 17.1708 17.1947 17.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -28.2763 -13.8841 -13.7794 -13.6186 -13.6107 -13.6107 -9.6580 -9.6580 -9.3593 -7.3655 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2294 16.8776 17.3844 17.4768 17.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2779 PWs) bands (ev): -28.2764 -13.8313 -13.8313 -13.6147 -13.6147 -13.6130 -9.6791 -9.4873 -9.4873 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2886 16.8787 16.8787 17.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -28.2738 -13.8309 -13.7977 -13.6181 -13.6163 -13.6145 -9.6197 -9.5333 -9.4428 -7.4577 -7.0943 -6.8400 -0.3253 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0720 16.4854 16.7028 16.8821 17.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2756 PWs) bands (ev): -28.2712 -13.8144 -13.7792 -13.6203 -13.6176 -13.6176 -9.5410 -9.5410 -9.4382 -7.2637 -7.1274 -7.1274 -0.7600 6.1569 6.5213 6.5213 7.7571 8.6237 9.8800 9.8800 10.2856 16.3599 16.4666 16.4666 17.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -28.2686 -13.7791 -13.7791 -13.6213 -13.6213 -13.6213 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8362 ev ! total energy = -379.23644726 Ry Harris-Foulkes estimate = -379.23644726 Ry estimated scf accuracy < 1.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72203824 Ry hartree contribution = 107.94467027 Ry xc contribution = -88.16936257 Ry ewald contribution = -248.28969562 Ry smearing contrib. (-TS) = -0.00002109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000008 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000008 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000008 0.00 0.00 -0.01 kinetic stress (kbar) 21408.58 0.00 0.00 0.00 21408.58 0.00 0.00 0.00 21408.58 local stress (kbar) 796.94 -0.00 -0.00 -0.00 796.94 0.00 -0.00 0.00 796.94 nonloc. stress (kbar) 5793.89 0.00 0.00 0.00 5793.89 0.00 0.00 0.00 5793.89 hartree stress (kbar) 14996.18 0.00 0.00 0.00 14996.18 0.00 0.00 0.00 14996.18 exc-cor stress (kbar) 4236.75 0.00 0.00 0.00 4236.75 0.00 0.00 0.00 4236.75 corecor stress (kbar) -12738.79 -0.00 0.00 -0.00 -12738.79 -0.00 0.00 -0.00 -12738.79 ewald stress (kbar) -34493.56 0.00 0.00 0.00 -34493.56 0.00 0.00 0.00 -34493.56 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 : 14.76s CPU 14.94s WALL ( 2 calls) electrons : 111.63s CPU 112.72s WALL ( 2 calls) forces : 17.96s CPU 18.06s WALL ( 2 calls) stress : 46.86s CPU 47.15s WALL ( 2 calls) Called by init_run: wfcinit : 0.85s CPU 0.87s WALL ( 2 calls) potinit : 2.59s CPU 2.63s WALL ( 2 calls) Called by electrons: c_bands : 23.18s CPU 23.36s WALL ( 20 calls) sum_band : 41.83s CPU 42.21s WALL ( 20 calls) v_of_rho : 8.83s CPU 9.00s WALL ( 22 calls) v_h : 0.31s CPU 0.31s WALL ( 22 calls) v_xc : 9.95s CPU 10.16s WALL ( 26 calls) newd : 40.17s CPU 40.43s WALL ( 22 calls) mix_rho : 1.12s CPU 1.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.58s WALL ( 230 calls) cegterg : 20.17s CPU 20.27s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 100 calls) addusdens : 35.53s CPU 35.81s WALL ( 20 calls) Called by *egterg: h_psi : 16.83s CPU 16.90s WALL ( 383 calls) s_psi : 0.91s CPU 0.87s WALL ( 383 calls) g_psi : 0.13s CPU 0.13s WALL ( 273 calls) cdiaghg : 0.44s CPU 0.45s WALL ( 373 calls) cegterg:over : 0.75s CPU 0.80s WALL ( 273 calls) cegterg:upda : 0.72s CPU 0.62s WALL ( 273 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 105 calls) Called by h_psi: h_psi:vloc : 14.99s CPU 15.08s WALL ( 383 calls) h_psi:vnl : 1.75s CPU 1.72s WALL ( 383 calls) add_vuspsi : 0.93s CPU 0.89s WALL ( 383 calls) General routines calbec : 1.14s CPU 1.17s WALL ( 503 calls) fft : 5.06s CPU 5.05s WALL ( 750 calls) ffts : 0.08s CPU 0.09s WALL ( 84 calls) fftw : 13.19s CPU 13.38s WALL ( 16678 calls) interpolate : 0.78s CPU 0.79s WALL ( 84 calls) Parallel routines fft_scatter : 2.62s CPU 2.47s WALL ( 17512 calls) PWSCF : 3m11.79s CPU 3m15.79s WALL This run was terminated on: 19: 4:45 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915890 resources: utime ~1553s, stime ~8s, Rss ~153244, inblocks ~201283, outblocks ~196183 ; . 248 aiida/nodes/d5/2d/4059-56d8-4e0a-885b-631847dacc69/path/data-file.xml 4f99646bdf791eaa829762a160e9abf9 0a447e1d8c44993ac7b3e8af36486ff87400c543 ? ;
T T F F None free 7.067117838964827E+000 7.067117838964827E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838964827E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838964827E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067117838964827E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 5 3 Ca 4.007800000000000E+001 ca_pbesol_v1.uspp.F.UPF Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.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 2800 F 87655 22119 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 2 F 31 25 4.200000000000000E+001 3.982239540832477E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 1.388888888888888E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 1.388888888888888E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 3.703703703703703E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 3.703703703703703E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 4.629629629629629E-003 2800 2777 2789 2778 2762 2774 2776 2762 2758 2764 2752 2755 2773 2768 2761 2778 2780 2779 2784 2756 2800
; . 249 aiida/nodes/db/ . . ? . . 250 aiida/nodes/db/13/ . . ? . . 251 aiida/nodes/db/13/fd1b-8788-4291-8f1c-f11299e9b6e6/ . . ? . . 252 aiida/nodes/db/13/fd1b-8788-4291-8f1c-f11299e9b6e6/path/ . . ? . . 253 aiida/nodes/ee/ . . ? . . 254 aiida/nodes/ee/07/ . . ? . . 255 aiida/nodes/ee/07/aea5-320a-4929-91b4-6149a37733a1/ . . ? . . 256 aiida/nodes/ee/07/aea5-320a-4929-91b4-6149a37733a1/path/ . . ? . . 257 aiida/nodes/f3/ . . ? . . 258 aiida/nodes/f3/6a/ . . ? . . 259 aiida/nodes/f3/6a/bb12-2c70-4e2f-bc1b-e05fd01702ed/ . . ? . . 260 aiida/nodes/f3/6a/bb12-2c70-4e2f-bc1b-e05fd01702ed/path/ . . ? . . 261 aiida/nodes/f3/6a/bb12-2c70-4e2f-bc1b-e05fd01702ed/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ; ; . 262 aiida/nodes/f3/6a/bb12-2c70-4e2f-bc1b-e05fd01702ed/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ; ; . 263 aiida/nodes/f3/6a/bb12-2c70-4e2f-bc1b-e05fd01702ed/path/aiida.out 79cb696350d29e96ac1cf4cb6a7e1c0e 05bb194ab02d48ecb0595200cc416c415fdf1106 ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:39:31 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 2441 973 293 90687 22983 3791 bravais-lattice index = 0 lattice parameter (alat) = 7.1486 a.u. unit-cell volume = 365.3106 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.148596 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 Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge 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 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 90687 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 2897, 25) NL pseudopotentials 3.32 Mb ( 2897, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.69 Mb ( 90687) G-vector shells 0.69 Mb ( 90687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.42 Mb ( 2897, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -378.79849870 Ry Harris-Foulkes estimate = -379.50725273 Ry estimated scf accuracy < 0.94915710 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.5 total cpu time spent up to now is 18.1 secs total energy = -378.98892089 Ry Harris-Foulkes estimate = -379.53740030 Ry estimated scf accuracy < 1.15354712 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 2.9 total cpu time spent up to now is 22.0 secs total energy = -379.23187522 Ry Harris-Foulkes estimate = -379.23564623 Ry estimated scf accuracy < 0.00904598 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25.9 secs total energy = -379.23402353 Ry Harris-Foulkes estimate = -379.23414059 Ry estimated scf accuracy < 0.00047634 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -379.23409404 Ry Harris-Foulkes estimate = -379.23410873 Ry estimated scf accuracy < 0.00002435 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 2.4 total cpu time spent up to now is 33.6 secs total energy = -379.23409884 Ry Harris-Foulkes estimate = -379.23409874 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 37.5 secs total energy = -379.23409897 Ry Harris-Foulkes estimate = -379.23409896 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.3 total cpu time spent up to now is 41.4 secs total energy = -379.23409898 Ry Harris-Foulkes estimate = -379.23409898 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 2.8 total cpu time spent up to now is 45.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.9149 -14.5193 -14.5193 -14.1938 -14.1938 -14.1938 -9.9721 -9.9721 -9.9721 -9.7553 -6.0631 -6.0631 3.2888 3.2888 3.2888 8.4919 8.4919 8.4919 8.7739 8.7739 8.7739 10.2538 14.6677 14.6677 15.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3279 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2869 PWs) bands (ev): -28.9124 -14.5189 -14.4949 -14.1961 -14.1961 -14.1936 -10.2518 -9.9657 -9.9657 -9.3588 -6.3533 -6.0506 3.3536 3.3536 3.3632 7.9899 8.2419 8.3307 8.3307 8.6705 8.6705 11.4111 15.0019 15.0882 16.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2862 PWs) bands (ev): -28.9073 -14.5181 -14.4464 -14.2007 -14.2007 -14.1935 -10.4814 -9.9529 -9.9529 -8.7623 -7.0566 -6.0255 3.4913 3.4913 3.5833 7.0002 7.8078 8.0062 8.0062 8.4869 8.4869 13.4622 15.7760 15.8821 16.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2874 PWs) bands (ev): -28.9047 -14.5177 -14.4224 -14.2031 -14.2031 -14.1934 -10.5597 -9.9465 -9.9465 -8.2310 -7.6727 -6.0127 3.5651 3.5651 3.7433 6.5545 7.6147 7.8466 7.8466 8.3997 8.3997 14.7940 16.2135 16.2652 16.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2875 PWs) bands (ev): -28.9099 -14.5068 -14.4814 -14.1983 -14.1961 -14.1958 -10.3022 -10.0318 -9.9599 -9.1279 -6.4458 -6.2167 2.6597 3.4308 4.2585 7.3283 7.9057 8.1935 8.4437 8.5323 8.8657 12.1137 15.2885 15.3606 16.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2862 PWs) bands (ev): -28.9049 -14.5018 -14.4353 -14.2028 -14.2005 -14.1957 -10.4298 -10.0414 -9.9482 -8.6391 -7.0344 -6.2648 2.3420 3.5975 5.0236 6.5288 7.4830 7.8987 8.2902 8.3592 8.8017 13.8513 15.9056 16.1071 16.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2872 PWs) bands (ev): -28.9024 -14.5009 -14.4109 -14.2051 -14.2028 -14.1955 -10.4894 -10.0295 -9.9423 -8.1876 -7.5816 -6.2621 2.2798 3.6882 5.3524 6.1854 7.2843 7.7432 8.1807 8.3449 8.6588 15.1251 16.3375 16.5226 16.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2870 PWs) bands (ev): -28.9001 -14.4833 -14.3991 -14.2071 -14.2002 -14.1998 -10.3395 -10.1698 -9.9386 -8.3270 -7.0723 -6.7639 1.6681 3.8351 5.8327 6.3039 7.4264 7.6806 7.8946 8.2650 9.3029 15.0184 16.1549 16.8045 16.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2858 PWs) bands (ev): -28.8978 -14.4787 -14.3761 -14.2090 -14.2022 -14.1998 -10.3348 -10.1803 -9.9338 -8.0169 -7.4133 -6.8586 1.4663 3.9709 5.5542 6.8410 7.3995 7.5477 7.7123 8.2160 9.4128 16.1353 16.5080 16.6225 17.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2864 PWs) bands (ev): -28.8954 -14.4722 -14.3539 -14.2111 -14.2018 -14.2018 -10.2497 -10.2497 -9.9296 -7.7614 -7.3345 -7.3345 1.2064 4.1383 5.2956 7.4549 7.4549 7.4942 7.4942 8.0955 9.7016 16.3783 16.6072 17.4545 17.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2857 PWs) bands (ev): -28.9074 -14.4810 -14.4810 -14.1982 -14.1982 -14.1981 -10.3171 -10.0182 -10.0182 -8.9539 -6.4495 -6.4495 1.9909 4.3347 4.3347 7.0270 7.5898 7.5898 8.7914 8.8151 8.8151 12.6251 15.5071 15.5071 16.2742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2861 PWs) bands (ev): -28.9026 -14.4801 -14.4294 -14.2032 -14.2023 -14.1980 -10.3827 -10.0532 -9.9906 -8.5382 -7.0346 -6.4573 1.4943 4.5042 5.3313 6.3861 6.9784 7.5712 8.6554 8.7015 8.8729 14.1369 16.0491 16.0710 16.5832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2880 PWs) bands (ev): -28.9001 -14.4797 -14.4037 -14.2058 -14.2044 -14.1979 -10.4246 -10.0487 -9.9767 -8.1427 -7.5297 -6.4613 1.3604 4.6007 5.7335 6.0974 6.7342 7.7552 8.3061 8.6467 8.8373 15.3668 16.3581 16.4868 16.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2871 PWs) bands (ev): -28.8979 -14.4551 -14.3988 -14.2073 -14.2026 -14.2025 -10.2973 -10.1378 -9.9849 -8.2608 -7.1091 -6.8750 0.7286 5.0342 5.8996 6.3008 6.8157 7.2293 8.6210 8.7751 9.3223 15.1352 16.2220 16.4853 16.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2860 PWs) bands (ev): -28.8956 -14.4506 -14.3753 -14.2095 -14.2048 -14.2025 -10.2835 -10.1513 -9.9733 -7.9730 -7.4336 -6.9591 0.4807 5.2047 5.6698 6.6215 6.6299 7.5800 8.4463 8.7024 9.4465 16.1616 16.5071 16.5325 16.7650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -28.8933 -14.4430 -14.3539 -14.2117 -14.2048 -14.2048 -10.2066 -10.2066 -9.9643 -7.7174 -7.3887 -7.3887 0.1812 5.4207 5.4557 6.6576 6.6576 8.1016 8.4668 8.4668 9.7274 16.2439 16.7577 16.7908 16.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2857 PWs) bands (ev): -28.8934 -14.3982 -14.3982 -14.2081 -14.2081 -14.2067 -10.2112 -10.0714 -10.0714 -8.0586 -7.1853 -7.1853 -0.2858 5.9333 6.2230 6.2230 6.8992 6.8992 9.1959 9.1959 9.4458 15.4605 16.2452 16.2452 16.6013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.5000 ( 2876 PWs) bands (ev): -28.8912 -14.3979 -14.3693 -14.2109 -14.2096 -14.2079 -10.1740 -10.1050 -10.0368 -7.8293 -7.4780 -7.2250 -0.6479 5.8466 6.1446 6.2669 6.8431 7.6885 9.2125 9.2588 9.5773 15.7735 16.0426 16.2297 17.0179 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 0.9989 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2892 PWs) bands (ev): -28.8890 -14.3838 -14.3538 -14.2129 -14.2107 -14.2107 -10.1153 -10.1153 -10.0329 -7.6184 -7.5023 -7.5023 -1.0679 5.7879 6.1375 6.1375 7.2696 8.1137 9.3902 9.3902 9.7800 15.7058 15.7988 15.7988 17.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9781 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -28.8869 -14.3537 -14.3537 -14.2135 -14.2135 -14.2135 -10.0667 -10.0667 -10.0667 -7.5622 -7.5622 -7.5622 -1.5540 5.9609 5.9609 5.9609 8.1198 8.1198 9.8069 9.8069 9.8069 15.3401 15.3401 15.3401 17.2918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9697 0.9697 0.9697 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1680 ev ! total energy = -379.23409898 Ry Harris-Foulkes estimate = -379.23409898 Ry estimated scf accuracy < 4.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -154.95919980 Ry hartree contribution = 109.22882022 Ry xc contribution = -88.04383099 Ry ewald contribution = -245.45973437 Ry smearing contrib. (-TS) = -0.00015403 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -59.90 -0.00040718 0.00000000 0.00000000 -59.90 0.00 0.00 0.00000000 -0.00040718 0.00000000 0.00 -59.90 0.00 0.00000000 0.00000000 -0.00040718 0.00 0.00 -59.90 kinetic stress (kbar) 20609.23 0.00 0.00 0.00 20609.23 0.00 0.00 0.00 20609.23 local stress (kbar) 215.96 0.00 -0.00 0.00 215.96 0.00 -0.00 0.00 215.96 nonloc. stress (kbar) 5599.90 0.00 0.00 0.00 5599.90 0.00 0.00 0.00 5599.90 hartree stress (kbar) 14661.60 -0.00 0.00 -0.00 14661.60 0.00 0.00 0.00 14661.60 exc-cor stress (kbar) 4107.70 0.00 0.00 0.00 4107.70 0.00 0.00 0.00 4107.70 corecor stress (kbar) -12306.65 -0.00 -0.00 -0.00 -12306.65 0.00 -0.00 0.00 -12306.65 ewald stress (kbar) -32947.64 0.00 0.00 0.00 -32947.64 0.00 0.00 0.00 -32947.64 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -379.2340989788 Ry new trust radius = 0.0389125299 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 354.26772 a.u.^3 ( 52.49706 Ang^3 ) CELL_PARAMETERS (angstrom) 3.744366276 0.000000000 0.000000000 0.000000000 3.744366276 0.000000000 0.000000000 0.000000000 3.744366276 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 0.000000000 0.000000000 Ge 1.872183138 1.872183138 1.872183138 O 1.872183138 1.872183138 0.000000000 O 1.872183138 0.000000000 1.872183138 O 0.000000000 1.872183138 1.872183138 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 40.69100, renormalised to 42.00000 total cpu time spent up to now is 85.6 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 total cpu time spent up to now is 90.1 secs total energy = -379.09945735 Ry Harris-Foulkes estimate = -383.54088386 Ry estimated scf accuracy < 0.07968559 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 4.7 total cpu time spent up to now is 94.2 secs total energy = -379.22788666 Ry Harris-Foulkes estimate = -379.30526453 Ry estimated scf accuracy < 0.20035652 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.0 total cpu time spent up to now is 98.1 secs total energy = -379.24112592 Ry Harris-Foulkes estimate = -379.24747013 Ry estimated scf accuracy < 0.02327220 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 1.4 total cpu time spent up to now is 101.8 secs total energy = -379.23770680 Ry Harris-Foulkes estimate = -379.24176481 Ry estimated scf accuracy < 0.01270266 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 1.2 total cpu time spent up to now is 105.5 secs total energy = -379.23548182 Ry Harris-Foulkes estimate = -379.23821072 Ry estimated scf accuracy < 0.00409781 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 3.0 total cpu time spent up to now is 109.5 secs total energy = -379.23662488 Ry Harris-Foulkes estimate = -379.23673803 Ry estimated scf accuracy < 0.00021194 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 113.3 secs total energy = -379.23665945 Ry Harris-Foulkes estimate = -379.23666168 Ry estimated scf accuracy < 0.00000416 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.3 secs total energy = -379.23665884 Ry Harris-Foulkes estimate = -379.23666424 Ry estimated scf accuracy < 0.00000839 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 2.5 total cpu time spent up to now is 121.1 secs total energy = -379.23666082 Ry Harris-Foulkes estimate = -379.23666079 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 125.0 secs total energy = -379.23666075 Ry Harris-Foulkes estimate = -379.23666083 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.5 total cpu time spent up to now is 128.9 secs total energy = -379.23666077 Ry Harris-Foulkes estimate = -379.23666078 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-12, avg # of iterations = 3.1 total cpu time spent up to now is 132.8 secs total energy = -379.23666078 Ry Harris-Foulkes estimate = -379.23666078 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-13, avg # of iterations = 1.3 total cpu time spent up to now is 136.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.3685 -14.0309 -14.0309 -13.6623 -13.6623 -13.6623 -9.5379 -9.4347 -9.4347 -9.4347 -5.6254 -5.6254 3.5741 3.5741 3.5741 8.8854 8.8854 8.8854 9.2034 9.2034 9.2034 11.0961 15.1426 15.1426 16.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0409 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2869 PWs) bands (ev): -28.3655 -14.0304 -14.0034 -13.6650 -13.6650 -13.6622 -9.8572 -9.4272 -9.4272 -8.9986 -5.9369 -5.6117 3.6391 3.6391 3.6890 8.4517 8.6209 8.7186 8.7186 9.0933 9.0933 12.2041 15.4915 15.5852 16.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3368 ( 2862 PWs) bands (ev): -28.3595 -14.0294 -13.9491 -13.6706 -13.6706 -13.6620 -10.0840 -9.4122 -9.4122 -8.3976 -6.6861 -5.5840 3.7770 3.7770 3.9942 7.4162 8.1633 8.3891 8.3891 8.8933 8.8933 14.2711 16.3073 16.4189 16.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5051 ( 2874 PWs) bands (ev): -28.3564 -14.0290 -13.9223 -13.6734 -13.6734 -13.6619 -10.1593 -9.4046 -9.4046 -7.8264 -7.3628 -5.5700 3.8506 3.8506 4.2069 6.9310 7.9605 8.2291 8.2291 8.7972 8.7972 15.6356 16.7686 16.8210 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2875 PWs) bands (ev): -28.3626 -14.0168 -13.9881 -13.6677 -13.6651 -13.6647 -9.9066 -9.5053 -9.4204 -8.7560 -6.0344 -5.7919 2.9775 3.7177 4.5868 7.7359 8.2956 8.5738 8.8410 8.9490 9.2940 12.9100 15.7901 15.8662 16.9595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3368 ( 2862 PWs) bands (ev): -28.3567 -14.0111 -13.9361 -13.6730 -13.6703 -13.6646 -10.0205 -9.5204 -9.4067 -8.2687 -6.6603 -5.8444 2.6934 3.8873 5.3925 6.8975 7.8548 8.2727 8.6888 8.7579 9.2205 14.6665 16.4357 16.6494 17.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5051 ( 2872 PWs) bands (ev): -28.3537 -14.0101 -13.9086 -13.6756 -13.6730 -13.6644 -10.0742 -9.5072 -9.3998 -7.7966 -7.2518 -5.8418 2.6500 3.9795 5.7479 6.5306 7.6470 8.1174 8.5680 8.7488 9.0624 15.9699 16.8922 17.0870 17.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368 0.3368 ( 2870 PWs) bands (ev): -28.3511 -13.9906 -13.8940 -13.6778 -13.6699 -13.6694 -9.9017 -9.6717 -9.3956 -7.9648 -6.6912 -6.3859 2.0431 4.1345 6.1572 6.6981 7.8058 8.0407 8.2747 8.6798 9.7358 15.8387 16.7039 17.3709 17.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368-0.5051 ( 2858 PWs) bands (ev): -28.3483 -13.9854 -13.8676 -13.6801 -13.6722 -13.6694 -9.8808 -9.6881 -9.3901 -7.6633 -7.0524 -6.4803 1.8534 4.2761 5.8631 7.2454 7.7826 7.9067 8.0773 8.6400 9.8467 16.9319 17.0616 17.2583 17.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5051-0.5051 ( 2864 PWs) bands (ev): -28.3456 -13.9782 -13.8418 -13.6825 -13.6718 -13.6718 -9.7697 -9.7697 -9.3852 -7.4485 -6.9608 -6.9608 1.6010 4.4526 5.5920 7.8069 7.8069 7.8852 7.8852 8.5487 10.1476 16.9398 17.1612 18.0575 18.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2857 PWs) bands (ev): -28.3597 -13.9876 -13.9876 -13.6676 -13.6676 -13.6674 -9.9151 -9.4889 -9.4889 -8.5796 -6.0401 -6.0401 2.2953 4.6645 4.6645 7.4336 7.9515 7.9515 9.1975 9.2411 9.2411 13.4277 16.0156 16.0156 16.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3368 ( 2861 PWs) bands (ev): -28.3539 -13.9864 -13.9292 -13.6734 -13.6723 -13.6673 -9.9618 -9.5351 -9.4557 -8.1697 -6.6609 -6.0521 1.8168 4.8369 5.7069 6.7501 7.3236 7.9401 9.0788 9.1138 9.2832 14.9563 16.5835 16.6053 17.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5051 ( 2880 PWs) bands (ev): -28.3511 -13.9859 -13.9001 -13.6764 -13.6747 -13.6672 -9.9951 -9.5324 -9.4389 -7.7638 -7.1901 -6.0583 1.6961 4.9349 6.1316 6.4389 7.0744 8.1434 8.7089 9.0542 9.2441 16.2133 16.9108 17.0437 17.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368 0.3368 ( 2871 PWs) bands (ev): -28.3485 -13.9583 -13.8937 -13.6782 -13.6727 -13.6726 -9.8485 -9.6326 -9.4493 -7.9053 -6.7367 -6.5037 1.0522 5.3926 6.2288 6.6848 7.1690 7.6025 9.0319 9.1952 9.7545 15.9613 16.7672 17.0432 17.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368-0.5051 ( 2860 PWs) bands (ev): -28.3457 -13.9531 -13.8667 -13.6807 -13.6752 -13.6726 -9.8175 -9.6528 -9.4353 -7.6260 -7.0784 -6.5916 0.8095 5.5709 5.9860 6.9776 6.9926 7.9960 8.8498 9.1181 9.8817 16.9455 17.1017 17.1139 17.3346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5051-0.5051 ( 2868 PWs) bands (ev): -28.3431 -13.9446 -13.8418 -13.6832 -13.6753 -13.6753 -9.7169 -9.7169 -9.4248 -7.4038 -7.0271 -7.0271 0.5110 5.7626 5.7996 7.0082 7.0082 8.5551 8.8703 8.8703 10.1748 16.8089 17.3165 17.4024 17.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368 0.3368 ( 2857 PWs) bands (ev): -28.3432 -13.8929 -13.8929 -13.6792 -13.6792 -13.6775 -9.7357 -9.5504 -9.5504 -7.7190 -6.8319 -6.8319 0.0084 6.2656 6.5746 6.5746 7.3028 7.3028 9.6280 9.6280 9.8809 16.1998 16.8100 16.8100 17.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368-0.5051 ( 2876 PWs) bands (ev): -28.3406 -13.8926 -13.8598 -13.6825 -13.6809 -13.6790 -9.6791 -9.5948 -9.5070 -7.4985 -7.1363 -6.8818 -0.3608 6.1750 6.4826 6.6136 7.2607 8.1304 9.6442 9.6903 10.0182 16.4089 16.6312 16.8112 17.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3368-0.5051-0.5051 ( 2892 PWs) bands (ev): -28.3381 -13.8764 -13.8417 -13.6848 -13.6823 -13.6823 -9.6029 -9.6029 -9.5025 -7.3023 -7.1684 -7.1684 -0.7939 6.1166 6.4794 6.4794 7.7037 8.5679 9.8267 9.8267 10.2306 16.2891 16.3941 16.3941 17.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.0000 0.0000 0.0000 0.0000 k =-0.5051-0.5051-0.5051 ( 2872 PWs) bands (ev): -28.3355 -13.8416 -13.8416 -13.6856 -13.6856 -13.6856 -9.5408 -9.5408 -9.5408 -7.2441 -7.2441 -7.2441 -1.3006 6.3008 6.3008 6.3008 8.5744 8.5744 10.2591 10.2591 10.2591 15.9240 15.9240 15.9240 17.8676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7613 ev ! total energy = -379.23666078 Ry Harris-Foulkes estimate = -379.23666078 Ry estimated scf accuracy < 5.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -151.17931406 Ry hartree contribution = 108.08263401 Ry xc contribution = -88.15585322 Ry ewald contribution = -247.98409942 Ry smearing contrib. (-TS) = -0.00002809 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -6.53 -0.00004439 0.00000000 0.00000000 -6.53 0.00 0.00 0.00000000 -0.00004439 0.00000000 0.00 -6.53 0.00 0.00000000 0.00000000 -0.00004439 0.00 0.00 -6.53 kinetic stress (kbar) 21320.69 0.00 0.00 0.00 21320.69 0.00 0.00 0.00 21320.69 local stress (kbar) 732.53 0.00 0.00 0.00 732.53 -0.00 0.00 -0.00 732.53 nonloc. stress (kbar) 5773.22 0.00 0.00 0.00 5773.22 0.00 0.00 0.00 5773.22 hartree stress (kbar) 14959.97 0.00 -0.00 0.00 14959.97 0.00 -0.00 0.00 14959.97 exc-cor stress (kbar) 4222.71 0.00 0.00 0.00 4222.71 0.00 0.00 0.00 4222.71 corecor stress (kbar) -12691.60 0.00 0.00 0.00 -12691.60 -0.00 0.00 -0.00 -12691.60 ewald stress (kbar) -34324.06 0.00 0.00 0.00 -34324.06 0.00 0.00 0.00 -34324.06 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -379.2340989788 Ry enthalpy new = -379.2366607750 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0046295571 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 352.96226 a.u.^3 ( 52.30361 Ang^3 ) CELL_PARAMETERS (angstrom) 3.739761357 0.000000000 0.000000000 0.000000000 3.739761357 0.000000000 0.000000000 0.000000000 3.739761357 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 -0.000000000 0.000000000 Ge 1.869880678 1.869880678 1.869880678 O 1.869880678 1.869880678 0.000000000 O 1.869880678 0.000000000 1.869880678 O 0.000000000 1.869880678 1.869880678 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 41.84468, renormalised to 42.00000 total cpu time spent up to now is 177.4 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.3 total cpu time spent up to now is 181.4 secs total energy = -379.23461408 Ry Harris-Foulkes estimate = -379.74824888 Ry estimated scf accuracy < 0.00119753 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 4.0 total cpu time spent up to now is 185.5 secs total energy = -379.23658681 Ry Harris-Foulkes estimate = -379.23774331 Ry estimated scf accuracy < 0.00297447 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 2.5 total cpu time spent up to now is 189.4 secs total energy = -379.23675941 Ry Harris-Foulkes estimate = -379.23686071 Ry estimated scf accuracy < 0.00037840 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 193.0 secs total energy = -379.23670673 Ry Harris-Foulkes estimate = -379.23676963 Ry estimated scf accuracy < 0.00020679 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-07, avg # of iterations = 1.1 total cpu time spent up to now is 196.7 secs total energy = -379.23667846 Ry Harris-Foulkes estimate = -379.23671476 Ry estimated scf accuracy < 0.00007023 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.2 total cpu time spent up to now is 200.6 secs total energy = -379.23668931 Ry Harris-Foulkes estimate = -379.23668841 Ry estimated scf accuracy < 0.00000233 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 2.3 total cpu time spent up to now is 204.3 secs total energy = -379.23668675 Ry Harris-Foulkes estimate = -379.23668954 Ry estimated scf accuracy < 0.00000494 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 2.1 total cpu time spent up to now is 208.2 secs total energy = -379.23668751 Ry Harris-Foulkes estimate = -379.23668755 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 212.1 secs total energy = -379.23668753 Ry Harris-Foulkes estimate = -379.23668756 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 215.9 secs total energy = -379.23668753 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 5.8E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.8 total cpu time spent up to now is 219.7 secs total energy = -379.23668754 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 3.2E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.5 total cpu time spent up to now is 223.6 secs total energy = -379.23668754 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 2.3E-11 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.5 total cpu time spent up to now is 227.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.3022 -13.9708 -13.9708 -13.5966 -13.5966 -13.5966 -9.5113 -9.3695 -9.3695 -9.3695 -5.5716 -5.5716 3.6092 3.6092 3.6092 8.9334 8.9334 8.9334 9.2559 9.2559 9.2559 11.1995 15.2003 15.2003 16.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2869 PWs) bands (ev): -28.2992 -13.9702 -13.9429 -13.5994 -13.5994 -13.5965 -9.8131 -9.3619 -9.3619 -8.9509 -5.8858 -5.5578 3.6742 3.6742 3.7290 8.5077 8.6670 8.7658 8.7658 9.1449 9.1449 12.3020 15.5510 15.6456 16.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3372 ( 2862 PWs) bands (ev): -28.2930 -13.9692 -13.8878 -13.6050 -13.6050 -13.5963 -10.0376 -9.3466 -9.3466 -8.3516 -6.6405 -5.5298 3.8122 3.8122 4.0445 7.4671 8.2066 8.4358 8.4358 8.9429 8.9429 14.3706 16.3720 16.4842 16.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5058 ( 2874 PWs) bands (ev): -28.2899 -13.9688 -13.8607 -13.6079 -13.6079 -13.5962 -10.1122 -9.3389 -9.3389 -7.7755 -7.3250 -5.5156 3.8857 3.8857 4.2638 6.9771 8.0025 8.2758 8.2758 8.8457 8.8457 15.7391 16.8360 16.8887 16.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2875 PWs) bands (ev): -28.2962 -13.9564 -13.9273 -13.6021 -13.5995 -13.5991 -9.8616 -9.4416 -9.3549 -8.7077 -5.9839 -5.7398 3.0165 3.7530 4.6272 7.7852 8.3433 8.6202 8.8893 8.9999 9.3463 13.0081 15.8511 15.9277 17.0249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3372 ( 2862 PWs) bands (ev): -28.2902 -13.9507 -13.8746 -13.6075 -13.6047 -13.5989 -9.9727 -9.4575 -9.3410 -8.2218 -6.6143 -5.7929 2.7364 3.9229 5.4379 6.9425 7.9003 8.3183 8.7374 8.8065 9.2717 14.7667 16.5002 16.7153 17.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5058 ( 2872 PWs) bands (ev): -28.2871 -13.9496 -13.8467 -13.6102 -13.6075 -13.5987 -10.0252 -9.4441 -9.3340 -7.7474 -7.2113 -5.7902 2.6953 4.0152 5.7966 6.5728 7.6913 8.1630 8.6152 8.7981 9.1117 16.0737 16.9596 17.1556 17.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3372 0.3372 ( 2870 PWs) bands (ev): -28.2845 -13.9299 -13.8317 -13.6124 -13.6043 -13.6038 -9.8501 -9.6117 -9.3297 -7.9192 -6.6443 -6.3397 2.0892 4.1713 6.1968 6.7465 7.8521 8.0846 8.3210 8.7305 9.7887 15.9387 16.7712 17.4397 17.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3372-0.5058 ( 2858 PWs) bands (ev): -28.2816 -13.9246 -13.8049 -13.6148 -13.6067 -13.6038 -9.8268 -9.6290 -9.3241 -7.6193 -7.0078 -6.4339 1.9010 4.3136 5.9008 7.2949 7.8294 7.9504 8.1218 8.6920 9.8996 17.0228 17.1289 17.3426 17.8100 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5058-0.5058 ( 2864 PWs) bands (ev): -28.2788 -13.9174 -13.7786 -13.6172 -13.6063 -13.6063 -9.7122 -9.7122 -9.3192 -7.4103 -6.9146 -6.9146 1.6497 4.4913 5.6282 7.8498 7.8498 7.9330 7.9330 8.6043 10.2019 17.0081 17.2286 18.1309 18.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1686 0.1686 0.1686 ( 2857 PWs) bands (ev): -28.2932 -13.9268 -13.9268 -13.6020 -13.6020 -13.6018 -9.8690 -9.4249 -9.4249 -8.5313 -5.9898 -5.9898 2.3325 4.7051 4.7051 7.4832 7.9956 7.9956 9.2470 9.2931 9.2931 13.5264 16.0773 16.0773 16.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3372 ( 2861 PWs) bands (ev): -28.2874 -13.9256 -13.8675 -13.6079 -13.6068 -13.6017 -9.9126 -9.4726 -9.3909 -8.1230 -6.6149 -6.0024 1.8563 4.8779 5.7531 6.7946 7.3657 7.9851 9.1305 9.1640 9.3332 15.0570 16.6485 16.6702 17.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5058 ( 2880 PWs) bands (ev): -28.2844 -13.9251 -13.8380 -13.6110 -13.6093 -13.6016 -9.9443 -9.4702 -9.3737 -7.7162 -7.1483 -6.0089 1.7372 4.9760 6.1806 6.4806 7.1159 8.1909 8.7581 9.1039 9.2936 16.3173 16.9779 17.1114 17.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3372 0.3372 ( 2871 PWs) bands (ev): -28.2818 -13.8970 -13.8314 -13.6128 -13.6072 -13.6071 -9.7955 -9.5717 -9.3844 -7.8606 -6.6909 -6.4582 1.0919 5.4367 6.2691 6.7318 7.2122 7.6483 9.0820 9.2464 9.8072 16.0625 16.8336 17.1110 17.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3372-0.5058 ( 2860 PWs) bands (ev): -28.2790 -13.8918 -13.8040 -13.6154 -13.6098 -13.6071 -9.7619 -9.5929 -9.3701 -7.5828 -7.0345 -6.5466 0.8500 5.6159 6.0247 7.0201 7.0379 8.0472 8.8990 9.1689 9.9347 17.0333 17.1707 17.1946 17.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5058-0.5058 ( 2868 PWs) bands (ev): -28.2763 -13.8832 -13.7786 -13.6179 -13.6099 -13.6099 -9.6581 -9.6581 -9.3593 -7.3654 -6.9825 -6.9825 0.5516 5.8002 5.8463 7.0510 7.0510 8.6108 8.9195 8.9195 10.2294 16.8776 17.3844 17.4767 17.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3372 0.3372 0.3372 ( 2857 PWs) bands (ev): -28.2765 -13.8305 -13.8305 -13.6139 -13.6139 -13.6121 -9.6791 -9.4874 -9.4874 -7.6766 -6.7886 -6.7886 0.0446 6.3063 6.6176 6.6176 7.3525 7.3525 9.6808 9.6808 9.9340 16.2885 16.8786 16.8786 17.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3372 0.3372-0.5058 ( 2876 PWs) bands (ev): -28.2738 -13.8302 -13.7969 -13.6172 -13.6156 -13.6136 -9.6197 -9.5333 -9.4428 -7.4576 -7.0943 -6.8399 -0.3254 6.2152 6.5240 6.6561 7.3120 8.1847 9.6968 9.7429 10.0720 16.4853 16.7028 16.8820 17.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3372-0.5058-0.5058 ( 2892 PWs) bands (ev): -28.2712 -13.8138 -13.7784 -13.6196 -13.6170 -13.6170 -9.5411 -9.5411 -9.4383 -7.2637 -7.1274 -7.1274 -0.7601 6.1568 6.5213 6.5213 7.7570 8.6237 9.8799 9.8799 10.2855 16.3599 16.4665 16.4665 18.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.0000 0.0000 0.0000 0.0000 k =-0.5058-0.5058-0.5058 ( 2872 PWs) bands (ev): -28.2686 -13.7783 -13.7783 -13.6204 -13.6204 -13.6204 -9.4771 -9.4771 -9.4771 -7.2054 -7.2054 -7.2054 -1.2693 6.3425 6.3425 6.3425 8.6302 8.6302 10.3143 10.3143 10.3143 15.9951 15.9951 15.9951 17.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8361 ev ! total energy = -379.23668754 Ry Harris-Foulkes estimate = -379.23668754 Ry estimated scf accuracy < 6.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -150.72332644 Ry hartree contribution = 107.94568397 Ry xc contribution = -88.16957173 Ry ewald contribution = -248.28945224 Ry smearing contrib. (-TS) = -0.00002110 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.52 0.00000354 0.00000000 0.00000000 0.52 0.00 0.00 0.00000000 0.00000354 0.00000000 0.00 0.52 0.00 0.00000000 0.00000000 0.00000354 0.00 0.00 0.52 kinetic stress (kbar) 21408.10 0.00 0.00 0.00 21408.10 0.00 0.00 0.00 21408.10 local stress (kbar) 796.94 -0.00 0.00 -0.00 796.94 -0.00 0.00 -0.00 796.94 nonloc. stress (kbar) 5794.62 0.00 0.00 0.00 5794.62 0.00 0.00 0.00 5794.62 hartree stress (kbar) 14996.27 0.00 0.00 0.00 14996.27 -0.00 0.00 -0.00 14996.27 exc-cor stress (kbar) 4236.72 0.00 0.00 0.00 4236.72 0.00 0.00 0.00 4236.72 corecor stress (kbar) -12738.71 -0.00 0.00 -0.00 -12738.71 -0.00 0.00 -0.00 -12738.71 ewald stress (kbar) -34493.43 -0.00 0.00 -0.00 -34493.43 -0.00 0.00 -0.00 -34493.43 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -379.2366607750 Ry enthalpy new = -379.2366875352 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003406330 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 353.05827 a.u.^3 ( 52.31784 Ang^3 ) CELL_PARAMETERS (angstrom) 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 -0.000000000 0.000000000 Ge 1.870050193 1.870050193 1.870050193 O 1.870050193 1.870050193 0.000000000 O 1.870050193 0.000000000 1.870050193 O 0.000000000 1.870050193 1.870050193 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000007 0.000000 extrapolated charge 42.01142, renormalised to 42.00000 total cpu time spent up to now is 267.8 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 273.6 secs total energy = -379.23667653 Ry Harris-Foulkes estimate = -379.19905521 Ry estimated scf accuracy < 0.00000643 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.7 total cpu time spent up to now is 277.6 secs total energy = -379.23668720 Ry Harris-Foulkes estimate = -379.23669337 Ry estimated scf accuracy < 0.00001583 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 281.5 secs total energy = -379.23668809 Ry Harris-Foulkes estimate = -379.23668864 Ry estimated scf accuracy < 0.00000205 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 285.2 secs total energy = -379.23668781 Ry Harris-Foulkes estimate = -379.23668815 Ry estimated scf accuracy < 0.00000112 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.1 total cpu time spent up to now is 289.0 secs total energy = -379.23668767 Ry Harris-Foulkes estimate = -379.23668786 Ry estimated scf accuracy < 0.00000039 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 292.8 secs total energy = -379.23668772 Ry Harris-Foulkes estimate = -379.23668772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 1.5 total cpu time spent up to now is 296.6 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 300.5 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668770 Ry estimated scf accuracy < 8.6E-11 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 4.0 total cpu time spent up to now is 304.6 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668771 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 3.4 total cpu time spent up to now is 308.6 secs total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668770 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-13, avg # of iterations = 2.3 total cpu time spent up to now is 312.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -28.3071 -13.9752 -13.9752 -13.6015 -13.6015 -13.6015 -9.5132 -9.3743 -9.3743 -9.3743 -5.5756 -5.5756 3.6066 3.6066 3.6066 8.9298 8.9298 8.9298 9.2520 9.2520 9.2520 11.1919 15.1961 15.1961 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2869 PWs) bands (ev): -28.3041 -13.9746 -13.9474 -13.6042 -13.6042 -13.6013 -9.8163 -9.3667 -9.3667 -8.9545 -5.8896 -5.5617 3.6716 3.6716 3.7260 8.5036 8.6636 8.7623 8.7623 9.1411 9.1411 12.2948 15.5466 15.6411 16.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3371 ( 2862 PWs) bands (ev): -28.2979 -13.9737 -13.8924 -13.6099 -13.6099 -13.6012 -10.0410 -9.3514 -9.3514 -8.3550 -6.6438 -5.5338 3.8096 3.8096 4.0408 7.4633 8.2034 8.4324 8.4324 8.9392 8.9392 14.3632 16.3672 16.4794 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2874 PWs) bands (ev): -28.2948 -13.9732 -13.8653 -13.6127 -13.6127 -13.6011 -10.1156 -9.3437 -9.3437 -7.7793 -7.3278 -5.5196 3.8831 3.8831 4.2596 6.9737 7.9994 8.2723 8.2723 8.8421 8.8421 15.7314 16.8310 16.8837 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2875 PWs) bands (ev): -28.3011 -13.9609 -13.9318 -13.6070 -13.6043 -13.6039 -9.8649 -9.4463 -9.3598 -8.7113 -5.9876 -5.7436 3.0136 3.7504 4.6242 7.7816 8.3398 8.6167 8.8858 8.9962 9.3425 13.0009 15.8466 15.9231 17.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2862 PWs) bands (ev): -28.2951 -13.9552 -13.8792 -13.6123 -13.6096 -13.6038 -9.9762 -9.4621 -9.3458 -8.2253 -6.6177 -5.7967 2.7333 3.9203 5.4345 6.9392 7.8969 8.3150 8.7338 8.8030 9.2679 14.7593 16.4954 16.7104 17.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2872 PWs) bands (ev): -28.2921 -13.9541 -13.8513 -13.6150 -13.6123 -13.6036 -10.0288 -9.4488 -9.3388 -7.7511 -7.2143 -5.7940 2.6919 4.0126 5.7930 6.5697 7.6880 8.1596 8.6117 8.7945 9.1080 16.0660 16.9547 17.1505 17.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371 0.3371 ( 2870 PWs) bands (ev): -28.2894 -13.9344 -13.8363 -13.6173 -13.6092 -13.6087 -9.8539 -9.6161 -9.3346 -7.9226 -6.6477 -6.3431 2.0858 4.1686 6.1939 6.7429 7.8487 8.0813 8.3176 8.7268 9.7848 15.9314 16.7662 17.4346 17.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2858 PWs) bands (ev): -28.2865 -13.9291 -13.8095 -13.6196 -13.6115 -13.6086 -9.8308 -9.6334 -9.3290 -7.6225 -7.0111 -6.4373 1.8975 4.3108 5.8980 7.2913 7.8260 7.9472 8.1185 8.6881 9.8957 17.0161 17.1239 17.3363 17.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2864 PWs) bands (ev): -28.2838 -13.9219 -13.7833 -13.6220 -13.6111 -13.6111 -9.7164 -9.7164 -9.3240 -7.4131 -6.9180 -6.9180 1.6461 4.4884 5.6255 7.8466 7.8466 7.9295 7.9295 8.6002 10.1979 17.0031 17.2236 18.1255 18.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1686 0.1686 0.1686 ( 2857 PWs) bands (ev): -28.2981 -13.9313 -13.9313 -13.6068 -13.6068 -13.6067 -9.8724 -9.4296 -9.4296 -8.5349 -5.9936 -5.9936 2.3298 4.7021 4.7021 7.4795 7.9923 7.9923 9.2433 9.2893 9.2893 13.5191 16.0728 16.0728 16.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2861 PWs) bands (ev): -28.2923 -13.9301 -13.8721 -13.6128 -13.6117 -13.6065 -9.9162 -9.4772 -9.3957 -8.1265 -6.6183 -6.0060 1.8534 4.8748 5.7497 6.7913 7.3626 7.9817 9.1267 9.1603 9.3295 15.0496 16.6437 16.6654 17.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2880 PWs) bands (ev): -28.2894 -13.9296 -13.8426 -13.6158 -13.6141 -13.6064 -9.9481 -9.4748 -9.3785 -7.7197 -7.1514 -6.0126 1.7342 4.9729 6.1770 6.4776 7.1129 8.1874 8.7544 9.1002 9.2900 16.3096 16.9729 17.1064 17.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2871 PWs) bands (ev): -28.2867 -13.9016 -13.8360 -13.6177 -13.6120 -13.6119 -9.7994 -9.5762 -9.3892 -7.8639 -6.6943 -6.4616 1.0890 5.4335 6.2661 6.7283 7.2090 7.6449 9.0783 9.2427 9.8033 16.0551 16.8287 17.1060 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2860 PWs) bands (ev): -28.2839 -13.8963 -13.8086 -13.6202 -13.6146 -13.6119 -9.7660 -9.5973 -9.3749 -7.5860 -7.0378 -6.5499 0.8470 5.6126 6.0219 7.0169 7.0346 8.0434 8.8953 9.1652 9.9308 17.0269 17.1656 17.1886 17.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2868 PWs) bands (ev): -28.2812 -13.8877 -13.7832 -13.6228 -13.6147 -13.6147 -9.6624 -9.6624 -9.3641 -7.3683 -6.9858 -6.9858 0.5486 5.7974 5.8429 7.0478 7.0478 8.6067 8.9159 8.9159 10.2254 16.8725 17.3794 17.4712 17.4712 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 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371 0.3371 ( 2857 PWs) bands (ev): -28.2814 -13.8351 -13.8351 -13.6187 -13.6187 -13.6169 -9.6833 -9.4920 -9.4920 -7.6797 -6.7918 -6.7918 0.0419 6.3033 6.6144 6.6144 7.3488 7.3488 9.6769 9.6769 9.9301 16.2820 16.8736 16.8736 17.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2876 PWs) bands (ev): -28.2787 -13.8348 -13.8015 -13.6220 -13.6204 -13.6185 -9.6241 -9.5379 -9.4475 -7.4607 -7.0974 -6.8430 -0.3280 6.2122 6.5209 6.6529 7.3082 8.1807 9.6929 9.7390 10.0680 16.4797 16.6975 16.8768 17.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2892 PWs) bands (ev): -28.2761 -13.8184 -13.7831 -13.6244 -13.6218 -13.6218 -9.5456 -9.5456 -9.4430 -7.2666 -7.1305 -7.1305 -0.7626 6.1539 6.5182 6.5182 7.7531 8.6196 9.8759 9.8759 10.2815 16.3547 16.4612 16.4612 18.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2872 PWs) bands (ev): -28.2736 -13.7830 -13.7830 -13.6252 -13.6252 -13.6252 -9.4818 -9.4818 -9.4818 -7.2082 -7.2082 -7.2082 -1.2716 6.3394 6.3394 6.3394 8.6261 8.6261 10.3102 10.3102 10.3102 15.9898 15.9898 15.9898 17.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8306 ev ! total energy = -379.23668770 Ry Harris-Foulkes estimate = -379.23668770 Ry estimated scf accuracy < 2.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -150.75692975 Ry hartree contribution = 107.95576870 Ry xc contribution = -88.16855953 Ry ewald contribution = -248.26694556 Ry smearing contrib. (-TS) = -0.00002156 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.00 -0.00000001 0.00000000 0.00000000 -0.00 0.00 0.00 0.00000000 -0.00000001 0.00000000 0.00 -0.00 0.00 0.00000000 0.00000000 -0.00000001 0.00 0.00 -0.00 kinetic stress (kbar) 21401.65 0.00 0.00 0.00 21401.65 0.00 0.00 0.00 21401.65 local stress (kbar) 792.18 -0.00 -0.00 -0.00 792.18 0.00 -0.00 0.00 792.18 nonloc. stress (kbar) 5793.04 0.00 0.00 0.00 5793.04 0.00 0.00 0.00 5793.04 hartree stress (kbar) 14993.60 0.00 0.00 0.00 14993.60 -0.00 0.00 -0.00 14993.60 exc-cor stress (kbar) 4235.69 -0.00 -0.00 -0.00 4235.69 0.00 -0.00 0.00 4235.69 corecor stress (kbar) -12735.24 0.00 -0.00 0.00 -12735.24 -0.00 -0.00 -0.00 -12735.24 ewald stress (kbar) -34480.92 -0.00 -0.00 -0.00 -34480.92 0.00 -0.00 0.00 -34480.92 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -379.2366877048 Ry Begin final coordinates new unit-cell volume = 353.05827 a.u.^3 ( 52.31784 Ang^3 ) CELL_PARAMETERS (angstrom) 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 0.000000000 0.000000000 0.000000000 3.740100385 ATOMIC_POSITIONS (angstrom) Ca 0.000000000 -0.000000000 0.000000000 Ge 1.870050193 1.870050193 1.870050193 O 1.870050193 1.870050193 0.000000000 O 1.870050193 0.000000000 1.870050193 O 0.000000000 1.870050193 1.870050193 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 2385 949 293 87655 22119 3743 bravais-lattice index = 0 lattice parameter (alat) = 7.1486 a.u. unit-cell volume = 353.0583 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 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)= 7.148596 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) = ( 0.988693 0.000000 0.000000 ) a(2) = ( 0.000000 0.988693 0.000000 ) a(3) = ( 0.000000 0.000000 0.988693 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.011437 0.000000 0.000000 ) b(2) = ( 0.000000 1.011437 0.000000 ) b(3) = ( 0.000000 0.000000 1.011437 ) PseudoPot. # 1 for Ca read from file: ./pseudo/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Ge read from file: ./pseudo/ge_pbesol_v1.uspp.F.UPF MD5 check sum: fec380f4ffed348597c5a652d2d7f7c2 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 873 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 = 1.400 1.400 1.400 1.400 1.400 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.4943464 0.4943464 0.4943464 ) 3 O tau( 3) = ( 0.4943464 0.4943464 0.0000000 ) 4 O tau( 4) = ( 0.4943464 0.0000000 0.4943464 ) 5 O tau( 5) = ( 0.0000000 0.4943464 0.4943464 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ca tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1685728), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3371455), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5057183), wk = 0.0277778 k( 5) = ( 0.0000000 0.1685728 0.1685728), wk = 0.1111111 k( 6) = ( 0.0000000 0.1685728 0.3371455), wk = 0.2222222 k( 7) = ( 0.0000000 0.1685728 -0.5057183), wk = 0.1111111 k( 8) = ( 0.0000000 0.3371455 0.3371455), wk = 0.1111111 k( 9) = ( 0.0000000 0.3371455 -0.5057183), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5057183 -0.5057183), wk = 0.0277778 k( 11) = ( 0.1685728 0.1685728 0.1685728), wk = 0.0740741 k( 12) = ( 0.1685728 0.1685728 0.3371455), wk = 0.2222222 k( 13) = ( 0.1685728 0.1685728 -0.5057183), wk = 0.1111111 k( 14) = ( 0.1685728 0.3371455 0.3371455), wk = 0.2222222 k( 15) = ( 0.1685728 0.3371455 -0.5057183), wk = 0.2222222 k( 16) = ( 0.1685728 -0.5057183 -0.5057183), wk = 0.0555556 k( 17) = ( 0.3371455 0.3371455 0.3371455), wk = 0.0740741 k( 18) = ( 0.3371455 0.3371455 -0.5057183), wk = 0.1111111 k( 19) = ( 0.3371455 -0.5057183 -0.5057183), wk = 0.0555556 k( 20) = ( -0.5057183 -0.5057183 -0.5057183), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 2800, 25) NL pseudopotentials 3.20 Mb ( 2800, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.67 Mb ( 87655) G-vector shells 0.00 Mb ( 635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 2800, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 75, 25) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 41.99401, renormalised to 42.00000 Starting wfc are 31 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 346.3 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.8 total cpu time spent up to now is 350.8 secs total energy = -378.82872149 Ry Harris-Foulkes estimate = -379.51574673 Ry estimated scf accuracy < 0.92173327 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.5 total cpu time spent up to now is 354.5 secs total energy = -379.01560542 Ry Harris-Foulkes estimate = -379.51133486 Ry estimated scf accuracy < 1.02354129 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.8 total cpu time spent up to now is 358.2 secs total energy = -379.23426971 Ry Harris-Foulkes estimate = -379.23796352 Ry estimated scf accuracy < 0.00882868 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.2 total cpu time spent up to now is 362.0 secs total energy = -379.23638585 Ry Harris-Foulkes estimate = -379.23649060 Ry estimated scf accuracy < 0.00043037 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 365.7 secs total energy = -379.23644747 Ry Harris-Foulkes estimate = -379.23646044 Ry estimated scf accuracy < 0.00002257 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 2.3 total cpu time spent up to now is 369.3 secs total energy = -379.23645166 Ry Harris-Foulkes estimate = -379.23645159 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-10, avg # of iterations = 2.9 total cpu time spent up to now is 373.1 secs total energy = -379.23645178 Ry Harris-Foulkes estimate = -379.23645177 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-11, avg # of iterations = 2.2 total cpu time spent up to now is 376.7 secs total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.6 total cpu time spent up to now is 380.4 secs total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 4.5E-12 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.9 total cpu time spent up to now is 384.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -28.3071 -13.9759 -13.9759 -13.6022 -13.6022 -13.6022 -9.5133 -9.3743 -9.3743 -9.3743 -5.5757 -5.5757 3.6066 3.6066 3.6066 8.9298 8.9298 8.9298 9.2520 9.2520 9.2520 11.1919 15.1961 15.1961 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2789 PWs) bands (ev): -28.3041 -13.9755 -13.9482 -13.6051 -13.6051 -13.6022 -9.8164 -9.3667 -9.3667 -8.9545 -5.8897 -5.5619 3.6716 3.6716 3.7260 8.5036 8.6636 8.7623 8.7623 9.1411 9.1411 12.2948 15.5466 15.6411 17.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3371 ( 2778 PWs) bands (ev): -28.2979 -13.9745 -13.8932 -13.6107 -13.6107 -13.6020 -10.0411 -9.3514 -9.3514 -8.3550 -6.6439 -5.5339 3.8096 3.8096 4.0407 7.4633 8.2034 8.4323 8.4323 8.9392 8.9392 14.3633 16.3672 16.4794 16.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2762 PWs) bands (ev): -28.2948 -13.9740 -13.8659 -13.6135 -13.6135 -13.6019 -10.1157 -9.3437 -9.3437 -7.7793 -7.3279 -5.5198 3.8831 3.8831 4.2596 6.9737 7.9994 8.2723 8.2723 8.8421 8.8421 15.7315 16.8311 16.8837 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2774 PWs) bands (ev): -28.3011 -13.9617 -13.9326 -13.6077 -13.6051 -13.6046 -9.8649 -9.4463 -9.3597 -8.7113 -5.9877 -5.7438 3.0136 3.7504 4.6242 7.7816 8.3398 8.6168 8.8858 8.9962 9.3425 13.0009 15.8466 15.9231 17.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2776 PWs) bands (ev): -28.2951 -13.9560 -13.8799 -13.6132 -13.6104 -13.6046 -9.9763 -9.4621 -9.3458 -8.2253 -6.6178 -5.7968 2.7332 3.9203 5.4345 6.9392 7.8969 8.3150 8.7338 8.8030 9.2679 14.7594 16.4954 16.7104 17.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2762 PWs) bands (ev): -28.2921 -13.9548 -13.8520 -13.6159 -13.6132 -13.6043 -10.0288 -9.4488 -9.3388 -7.7511 -7.2143 -5.7941 2.6919 4.0126 5.7930 6.5696 7.6880 8.1596 8.6118 8.7945 9.1080 16.0661 16.9547 17.1506 17.2014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371 0.3371 ( 2758 PWs) bands (ev): -28.2894 -13.9351 -13.8371 -13.6180 -13.6100 -13.6095 -9.8539 -9.6161 -9.3346 -7.9226 -6.6478 -6.3432 2.0858 4.1686 6.1939 6.7429 7.8487 8.0813 8.3176 8.7268 9.7848 15.9314 16.7662 17.4347 17.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2764 PWs) bands (ev): -28.2865 -13.9299 -13.8103 -13.6205 -13.6123 -13.6094 -9.8308 -9.6334 -9.3290 -7.6226 -7.0111 -6.4374 1.8975 4.3108 5.8980 7.2912 7.8260 7.9472 8.1185 8.6881 9.8957 17.0162 17.1239 17.3364 17.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2752 PWs) bands (ev): -28.2838 -13.9225 -13.7841 -13.6226 -13.6120 -13.6120 -9.7164 -9.7164 -9.3240 -7.4132 -6.9180 -6.9180 1.6460 4.4884 5.6255 7.8466 7.8466 7.9295 7.9295 8.6002 10.1979 17.0031 17.2236 18.1255 18.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.1686 0.1686 0.1686 ( 2755 PWs) bands (ev): -28.2981 -13.9320 -13.9320 -13.6076 -13.6076 -13.6075 -9.8724 -9.4296 -9.4296 -8.5349 -5.9937 -5.9937 2.3298 4.7021 4.7021 7.4795 7.9923 7.9923 9.2433 9.2893 9.2893 13.5192 16.0728 16.0728 16.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2773 PWs) bands (ev): -28.2923 -13.9310 -13.8728 -13.6136 -13.6125 -13.6073 -9.9162 -9.4772 -9.3957 -8.1265 -6.6184 -6.0061 1.8534 4.8748 5.7497 6.7913 7.3626 7.9817 9.1267 9.1603 9.3295 15.0496 16.6437 16.6654 17.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2768 PWs) bands (ev): -28.2893 -13.9304 -13.8433 -13.6166 -13.6149 -13.6072 -9.9481 -9.4748 -9.3785 -7.7197 -7.1514 -6.0127 1.7342 4.9729 6.1769 6.4776 7.1128 8.1874 8.7544 9.1002 9.2900 16.3096 16.9730 17.1064 17.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2777 PWs) bands (ev): -28.2867 -13.9024 -13.8367 -13.6184 -13.6129 -13.6127 -9.7994 -9.5762 -9.3892 -7.8639 -6.6943 -6.4616 1.0890 5.4334 6.2661 6.7283 7.2090 7.6449 9.0783 9.2427 9.8034 16.0551 16.8287 17.1060 17.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2778 PWs) bands (ev): -28.2839 -13.8972 -13.8094 -13.6211 -13.6155 -13.6128 -9.7660 -9.5973 -9.3749 -7.5860 -7.0378 -6.5500 0.8470 5.6126 6.0218 7.0169 7.0345 8.0433 8.8953 9.1652 9.9308 17.0269 17.1657 17.1886 17.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2780 PWs) bands (ev): -28.2812 -13.8886 -13.7841 -13.6235 -13.6155 -13.6155 -9.6624 -9.6624 -9.3641 -7.3683 -6.9859 -6.9859 0.5486 5.7974 5.8428 7.0478 7.0478 8.6066 8.9159 8.9159 10.2254 16.8725 17.3794 17.4712 17.4712 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 0.9992 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371 0.3371 ( 2779 PWs) bands (ev): -28.2814 -13.8360 -13.8360 -13.6196 -13.6196 -13.6179 -9.6833 -9.4920 -9.4920 -7.6797 -6.7918 -6.7918 0.0419 6.3032 6.6144 6.6144 7.3488 7.3488 9.6769 9.6769 9.9300 16.2820 16.8736 16.8736 17.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2784 PWs) bands (ev): -28.2787 -13.8356 -13.8024 -13.6229 -13.6212 -13.6193 -9.6241 -9.5379 -9.4475 -7.4607 -7.0974 -6.8431 -0.3280 6.2122 6.5209 6.6529 7.3081 8.1806 9.6929 9.7390 10.0680 16.4797 16.6975 16.8768 17.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2756 PWs) bands (ev): -28.2761 -13.8191 -13.7839 -13.6252 -13.6225 -13.6225 -9.5456 -9.5456 -9.4430 -7.2666 -7.1305 -7.1305 -0.7626 6.1539 6.5182 6.5182 7.7531 8.6195 9.8760 9.8760 10.2815 16.3547 16.4612 16.4612 17.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2800 PWs) bands (ev): -28.2736 -13.7838 -13.7838 -13.6261 -13.6261 -13.6261 -9.4818 -9.4818 -9.4818 -7.2083 -7.2083 -7.2083 -1.2716 6.3394 6.3394 6.3394 8.6260 8.6260 10.3102 10.3102 10.3102 15.9898 15.9898 15.9898 17.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8306 ev ! total energy = -379.23645179 Ry Harris-Foulkes estimate = -379.23645179 Ry estimated scf accuracy < 1.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -150.75602752 Ry hartree contribution = 107.95488792 Ry xc contribution = -88.16834507 Ry ewald contribution = -248.26694556 Ry smearing contrib. (-TS) = -0.00002156 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.53 -0.00000360 0.00000000 0.00000000 -0.53 0.00 0.00 0.00000000 -0.00000360 0.00000000 0.00 -0.53 0.00 0.00000000 0.00000000 -0.00000360 0.00 0.00 -0.53 kinetic stress (kbar) 21402.05 0.00 0.00 0.00 21402.05 0.00 0.00 0.00 21402.05 local stress (kbar) 792.13 -0.00 0.00 -0.00 792.13 0.00 0.00 0.00 792.13 nonloc. stress (kbar) 5792.31 0.00 0.00 0.00 5792.31 0.00 0.00 0.00 5792.31 hartree stress (kbar) 14993.47 0.00 -0.00 0.00 14993.47 0.00 -0.00 0.00 14993.47 exc-cor stress (kbar) 4235.70 0.00 0.00 0.00 4235.70 0.00 0.00 0.00 4235.70 corecor stress (kbar) -12735.27 -0.00 -0.00 0.00 -12735.27 -0.00 -0.00 -0.00 -12735.27 ewald stress (kbar) -34480.92 0.00 0.00 0.00 -34480.92 0.00 0.00 0.00 -34480.92 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 : 13.29s CPU 13.44s WALL ( 2 calls) electrons : 216.06s CPU 218.53s WALL ( 5 calls) update_pot : 24.94s CPU 25.12s WALL ( 3 calls) forces : 40.45s CPU 40.67s WALL ( 5 calls) stress : 93.49s CPU 94.15s WALL ( 5 calls) Called by init_run: wfcinit : 0.49s CPU 0.49s WALL ( 2 calls) potinit : 2.13s CPU 2.17s WALL ( 2 calls) Called by electrons: c_bands : 36.08s CPU 36.48s WALL ( 57 calls) sum_band : 75.87s CPU 76.65s WALL ( 57 calls) v_of_rho : 10.60s CPU 10.89s WALL ( 61 calls) v_h : 0.74s CPU 0.74s WALL ( 61 calls) v_xc : 11.28s CPU 11.60s WALL ( 71 calls) newd : 99.28s CPU 99.99s WALL ( 61 calls) mix_rho : 1.60s CPU 1.61s WALL ( 57 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.96s WALL ( 378 calls) cegterg : 31.52s CPU 31.81s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 171 calls) addusdens : 65.16s CPU 65.86s WALL ( 57 calls) Called by *egterg: h_psi : 25.58s CPU 25.71s WALL ( 590 calls) s_psi : 1.51s CPU 1.43s WALL ( 590 calls) g_psi : 0.20s CPU 0.22s WALL ( 413 calls) cdiaghg : 0.61s CPU 0.65s WALL ( 572 calls) cegterg:over : 1.28s CPU 1.30s WALL ( 413 calls) cegterg:upda : 1.04s CPU 0.97s WALL ( 413 calls) cegterg:last : 0.48s CPU 0.51s WALL ( 177 calls) Called by h_psi: h_psi:vloc : 22.71s CPU 22.78s WALL ( 590 calls) h_psi:vnl : 2.71s CPU 2.80s WALL ( 590 calls) add_vuspsi : 1.39s CPU 1.44s WALL ( 590 calls) General routines calbec : 1.92s CPU 1.94s WALL ( 791 calls) fft : 7.17s CPU 7.31s WALL ( 1088 calls) ffts : 0.12s CPU 0.14s WALL ( 118 calls) fftw : 21.23s CPU 21.46s WALL ( 27155 calls) interpolate : 1.20s CPU 1.23s WALL ( 118 calls) Parallel routines fft_scatter : 3.68s CPU 3.66s WALL ( 28361 calls) PWSCF : 6m33.78s CPU 6m40.31s WALL This run was terminated on: 18:46:11 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915573 resources: utime ~3174s, stime ~17s, Rss ~142704, inblocks ~227301, outblocks ~178678 ; . 264 aiida/nodes/f3/6a/bb12-2c70-4e2f-bc1b-e05fd01702ed/path/data-file.xml 94ed061f25ac96d4f589417dd344c27c 51b81a700873fd8ea52bd8de628e5918d1935dd4 ? ;
T T F F None free 7.148596252056133E+000 7.148596252056133E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067765437738983E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067765437738983E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.067765437738983E+000 1.011436544552759E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011436544552759E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011436544552759E+000 5 3 Ca 4.007800000000000E+001 ca_pbesol_v1.uspp.F.UPF Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2800 F 87655 22119 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 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2.777777777777777E-002 1.685727574254598E-001 1.685727574254598E-001 1.685727574254598E-001 7.407407407407406E-002 1.685727574254598E-001 1.685727574254598E-001 3.371455148509196E-001 2.222222222222222E-001 1.685727574254598E-001 1.685727574254598E-001 -5.057182722763793E-001 1.111111111111111E-001 1.685727574254598E-001 3.371455148509196E-001 3.371455148509196E-001 2.222222222222222E-001 1.685727574254598E-001 3.371455148509196E-001 -5.057182722763793E-001 2.222222222222222E-001 1.685727574254598E-001 -5.057182722763793E-001 -5.057182722763793E-001 5.555555555555554E-002 3.371455148509196E-001 3.371455148509196E-001 3.371455148509196E-001 7.407407407407406E-002 3.371455148509196E-001 3.371455148509196E-001 -5.057182722763793E-001 1.111111111111111E-001 3.371455148509196E-001 -5.057182722763793E-001 -5.057182722763793E-001 5.555555555555554E-002 -5.057182722763793E-001 -5.057182722763793E-001 -5.057182722763793E-001 9.259259259259257E-003 2800 2777 2789 2778 2762 2774 2776 2762 2758 2764 2752 2755 2773 2768 2777 2778 2780 2779 2784 2756 2800
; .