#------------------------------------------------------------------------------ #$Date: 2016-11-16 15:29:20 +0200 (Wed, 16 Nov 2016) $ #$Revision: 1658 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000060.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000060 loop_ _publ_author_name 'Nicolas Mounet' 'Andrius Merkys' 'Andrea Cepellotti' '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 'Ge O3 Si' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.5745121529 _cell_length_b 3.5745121529 _cell_length_c 3.5745121529 _cod_data_source_file deposit.cif _cod_data_source_block 0 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 166.82 _tcod_database_code 10000060 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4269.2785303 _dft_1e_energy -1451.6913765 _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 36.0 _dft_correlation_energy -1095.49408087 _dft_ewald_energy -2882.29934358 _dft_fermi_energy 12.1378262951 _dft_hartree_energy 1160.20627064 _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 Ge1 0.0 0.0 0.0 Ge Si1 0.5 0.5 0.5 Si 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' 13e0b5bf-8daa-451d-97ba-2fd05e1ba862 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 463d834f-732e-414e-8634-ea23c741bf60 ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' e8512262-1504-4656-a0b1-8534bcd01a3c ; ; ; ; ; ; loop_ _tcod_content_encoding_id _tcod_content_encoding_layer_id _tcod_content_encoding_layer_type quoted-printable 1 quoted-printable base64 1 base64 loop_ _tcod_file_id _tcod_file_name _tcod_file_md5sum _tcod_file_sha1sum _tcod_file_URI _tcod_file_role _tcod_file_contents _tcod_file_content_encoding 0 0/ . . ? ? . . 1 0/.aiida/ . . ? input . . 2 0/.aiida/calcinfo.json 4ef9b549c2e77c3ef68af398882ddecf 5002cab9f0fed432909de8c71cbdb9f50e19409d ? 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/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/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/si_pbesol_v1.uspp.F.UPF", "./pseudo/si_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": "13e0b5bf-8daa-451d-97ba-2fd05e1ba862"}' . 3 0/.aiida/job_tmpl.json 5b57ef1cb95b2b42e7e367b43ec3bae7 a55b9f3733860fb77cfee937da7685f1a063d992 ? 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-34210", "stdin_name": null}' . 4 0/_aiidasubmit.sh 0a222a45df244ff2b2cb072d31c9f289 273cd99e110d48b41188355bdc41b95959f57ec6 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34210" #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 69e2b1fa7159fa8a4f9f496e84fa135d a2761677da8089c155e31bc7414c744d627d70a6 ? 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 Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ge 0.0000000000 0.0000000000 0.0000000000 Si 1.8044618600 1.8044618600 1.8044618600 O 1.8044618600 1.8044618600 0.0000000000 O 1.8044618600 0.0000000000 1.8044618600 O 0.0000000000 1.8044618600 1.8044618600 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6089237200 0.0000000000 0.0000000000 0.0000000000 3.6089237200 0.0000000000 0.0000000000 0.0000000000 3.6089237200 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out fbfb729b5adfe617025103adef9c17f1 d67261e12fdb431fa262c14c429288a7fb8b67a9 ? 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 2225 885 277 78805 19933 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.8199 a.u. unit-cell volume = 317.1975 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.819877 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 78805 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19933 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 2517, 22) NL pseudopotentials 2.88 Mb ( 2517, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.60 Mb ( 78805) G-vector shells 0.60 Mb ( 78805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 2517, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 50.9 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 11.8 secs total energy = -313.31758457 Ry Harris-Foulkes estimate = -314.08722695 Ry estimated scf accuracy < 1.02233578 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 2.5 total cpu time spent up to now is 14.8 secs total energy = -313.51759044 Ry Harris-Foulkes estimate = -314.11091563 Ry estimated scf accuracy < 1.25679962 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -313.78208420 Ry Harris-Foulkes estimate = -313.78668076 Ry estimated scf accuracy < 0.00969328 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.5 total cpu time spent up to now is 20.7 secs total energy = -313.78439058 Ry Harris-Foulkes estimate = -313.78452188 Ry estimated scf accuracy < 0.00045209 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.1 total cpu time spent up to now is 23.6 secs total energy = -313.78441076 Ry Harris-Foulkes estimate = -313.78446333 Ry estimated scf accuracy < 0.00010146 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -313.78441936 Ry Harris-Foulkes estimate = -313.78442304 Ry estimated scf accuracy < 0.00000560 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.4 total cpu time spent up to now is 29.4 secs total energy = -313.78442144 Ry Harris-Foulkes estimate = -313.78442164 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-10, avg # of iterations = 2.2 total cpu time spent up to now is 32.4 secs total energy = -313.78442152 Ry Harris-Foulkes estimate = -313.78442152 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-12, avg # of iterations = 3.2 total cpu time spent up to now is 35.4 secs total energy = -313.78442152 Ry Harris-Foulkes estimate = -313.78442152 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-13, avg # of iterations = 1.9 total cpu time spent up to now is 38.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -13.5409 -13.5409 -13.5211 -13.5211 -13.5211 -10.4585 -6.5819 -6.5819 2.6254 2.6254 2.6254 4.8515 8.3993 8.3993 8.3993 8.6571 8.6571 8.6571 13.7900 17.4969 17.4969 17.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2485 PWs) bands (ev): -13.5395 -13.5368 -13.5228 -13.5228 -13.5209 -10.2778 -6.8688 -6.5709 2.5009 2.7832 2.7832 5.0007 8.1131 8.1131 8.4174 8.4677 8.6201 8.6201 14.5817 16.1769 17.0252 17.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2485 PWs) bands (ev): -13.5365 -13.5289 -13.5264 -13.5264 -13.5206 -9.7928 -7.5658 -6.5486 2.6056 3.1614 3.1614 4.5133 7.3347 7.3347 8.1173 8.7372 8.7372 9.3589 14.1403 16.2880 16.3564 16.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -13.5352 -13.5283 -13.5283 -13.5249 -13.5204 -9.3859 -8.0779 -6.5374 2.9291 3.4007 3.4007 3.9094 6.9037 6.9037 7.9542 8.8081 8.8081 10.4128 12.8412 16.0800 16.0800 17.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2484 PWs) bands (ev): -13.5370 -13.5339 -13.5256 -13.5227 -13.5226 -10.0987 -6.9598 -6.7169 1.9844 2.9361 3.5439 4.6529 7.6935 8.1212 8.1455 8.3178 8.8723 8.8907 15.1612 15.6454 16.5523 16.5948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2489 PWs) bands (ev): -13.5343 -13.5309 -13.5263 -13.5262 -13.5224 -9.6176 -7.5400 -6.7403 1.9428 3.3011 3.5271 4.5525 6.9961 7.4439 8.1590 8.3955 8.8864 9.6871 14.2986 15.9097 16.1034 16.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -13.5342 -13.5325 -13.5281 -13.5223 -13.5222 -9.2079 -8.0271 -6.7265 2.4461 2.6367 3.5304 5.0217 6.4862 7.0304 8.2774 8.4841 8.8037 10.2316 13.5871 15.6087 15.8871 17.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -13.5411 -13.5300 -13.5260 -13.5258 -13.5195 -9.1437 -7.5925 -7.1524 1.5802 2.7155 3.6313 5.4060 6.8058 7.5398 7.6476 7.7281 9.5986 9.8414 14.6288 15.1042 15.8251 17.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2486 PWs) bands (ev): -13.5456 -13.5287 -13.5276 -13.5257 -13.5155 -8.7130 -7.9214 -7.2537 1.7259 2.0587 3.8355 6.0614 6.3729 7.3103 7.4787 7.8204 9.7563 9.8259 14.7247 14.9276 15.6558 18.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -13.5512 -13.5274 -13.5274 -13.5274 -13.5117 -8.1215 -7.8662 -7.8662 1.4971 1.7805 4.0224 6.4425 6.4425 7.1575 7.4668 7.4668 9.5257 10.1647 14.2990 15.5983 15.5983 20.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2479 PWs) bands (ev): -13.5331 -13.5331 -13.5260 -13.5248 -13.5248 -9.9222 -6.9364 -6.9364 1.5400 3.6750 3.6750 4.2710 7.1852 7.1852 8.7881 8.7881 8.9523 9.0045 14.6753 15.6382 16.5862 16.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2494 PWs) bands (ev): -13.5319 -13.5318 -13.5288 -13.5262 -13.5233 -9.4477 -7.5111 -6.8890 1.3882 3.2416 4.0275 4.7424 6.1299 7.1505 8.4085 8.9482 9.1019 9.6335 13.9306 15.7827 16.5180 16.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2490 PWs) bands (ev): -13.5346 -13.5328 -13.5292 -13.5252 -13.5201 -9.0385 -7.9765 -6.8650 1.6088 2.5594 4.3212 5.2604 5.5815 7.2942 8.0091 9.0151 9.0740 9.8068 14.1127 15.0119 16.4345 17.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -13.5405 -13.5307 -13.5303 -13.5257 -13.5186 -8.9901 -7.5507 -7.2207 0.9011 2.6560 4.5808 5.1896 5.7452 6.6027 8.7689 8.8193 9.2430 9.6306 14.1108 16.0669 16.1804 17.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2478 PWs) bands (ev): -13.5449 -13.5327 -13.5301 -13.5246 -13.5149 -8.5720 -7.8715 -7.2816 0.8131 2.2618 4.8677 5.2331 5.5646 6.8546 8.5066 8.8614 8.8877 9.8181 14.9916 15.2560 16.2993 18.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2500 PWs) bands (ev): -13.5504 -13.5325 -13.5325 -13.5233 -13.5115 -8.0181 -7.8168 -7.8168 0.5448 2.0600 5.0912 5.3200 5.3200 7.1650 8.3218 8.6267 8.6267 10.1716 15.3209 15.8796 15.8796 19.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2485 PWs) bands (ev): -13.5404 -13.5384 -13.5384 -13.5176 -13.5176 -8.5822 -7.4651 -7.4651 0.0524 2.7717 4.6001 4.6001 6.2627 6.2627 7.9435 9.5127 9.5127 9.7680 14.7060 16.6206 16.6206 17.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2468 PWs) bands (ev): -13.5441 -13.5424 -13.5384 -13.5171 -13.5135 -8.2017 -7.7686 -7.4212 -0.2515 2.7121 4.3009 4.6093 6.2240 6.8691 7.2140 9.5819 9.6167 9.9353 15.7379 16.0624 16.9385 18.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2468 PWs) bands (ev): -13.5484 -13.5424 -13.5424 -13.5150 -13.5112 -7.7903 -7.7155 -7.7155 -0.6558 2.8775 4.2341 4.2341 6.2967 6.5535 7.1802 9.7701 9.7701 10.1855 16.5937 16.5937 16.6458 19.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.5474 -13.5474 -13.5474 -13.5109 -13.5109 -7.6633 -7.6633 -7.6633 -1.1404 3.8319 3.8319 3.8319 4.8810 7.1878 7.1878 10.1925 10.1925 10.1925 17.1277 17.1277 17.1277 18.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5910 ev ! total energy = -313.78442152 Ry Harris-Foulkes estimate = -313.78442152 Ry estimated scf accuracy < 4.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -109.76676353 Ry hartree contribution = 86.21732498 Ry xc contribution = -80.40983816 Ry ewald contribution = -209.82514480 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -65.06 -0.00044224 0.00000000 0.00000000 -65.06 0.00 0.00 0.00000000 -0.00044224 0.00000000 0.00 -65.06 0.00 0.00000000 0.00000000 -0.00044224 0.00 0.00 -65.06 kinetic stress (kbar) 18384.73 0.00 0.00 0.00 18384.73 0.00 0.00 0.00 18384.73 local stress (kbar) 3664.83 -0.00 0.00 -0.00 3664.83 -0.00 0.00 -0.00 3664.83 nonloc. stress (kbar) 5190.47 0.00 0.00 0.00 5190.47 0.00 0.00 0.00 5190.47 hartree stress (kbar) 13328.19 -0.00 -0.00 -0.00 13328.19 0.00 -0.00 0.00 13328.19 exc-cor stress (kbar) 6042.55 -0.00 0.00 -0.00 6042.55 -0.00 0.00 -0.00 6042.55 corecor stress (kbar) -14239.33 -0.00 -0.00 -0.00 -14239.33 -0.00 -0.00 -0.00 -14239.33 ewald stress (kbar) -32436.51 -0.00 -0.00 -0.00 -32436.51 -0.00 -0.00 -0.00 -32436.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -313.7844215167 Ry new trust radius = 0.0393818295 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 306.79248 a.u.^3 ( 45.46195 Ang^3 ) CELL_PARAMETERS (angstrom) 3.569023183 0.000000000 0.000000000 0.000000000 3.569023183 0.000000000 0.000000000 0.000000000 3.569023183 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.784511591 1.784511591 1.784511591 O 1.784511591 1.784511591 0.000000000 O 1.784511591 -0.000000000 1.784511591 O 0.000000000 1.784511591 1.784511591 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 34.77910, renormalised to 36.00000 total cpu time spent up to now is 73.4 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 76.7 secs total energy = -313.65177819 Ry Harris-Foulkes estimate = -317.27042271 Ry estimated scf accuracy < 0.07935527 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 3.0 total cpu time spent up to now is 79.8 secs total energy = -313.77867561 Ry Harris-Foulkes estimate = -313.86167633 Ry estimated scf accuracy < 0.22142377 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.7 secs total energy = -313.79101826 Ry Harris-Foulkes estimate = -313.79834111 Ry estimated scf accuracy < 0.02781314 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -313.78557466 Ry Harris-Foulkes estimate = -313.79180454 Ry estimated scf accuracy < 0.01448255 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 1.9 total cpu time spent up to now is 88.4 secs total energy = -313.78595941 Ry Harris-Foulkes estimate = -313.78691736 Ry estimated scf accuracy < 0.00152436 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 91.4 secs total energy = -313.78637010 Ry Harris-Foulkes estimate = -313.78638120 Ry estimated scf accuracy < 0.00002059 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 94.4 secs total energy = -313.78637230 Ry Harris-Foulkes estimate = -313.78640358 Ry estimated scf accuracy < 0.00007364 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 97.3 secs total energy = -313.78637167 Ry Harris-Foulkes estimate = -313.78637823 Ry estimated scf accuracy < 0.00000971 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.3 secs total energy = -313.78637439 Ry Harris-Foulkes estimate = -313.78637471 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 103.2 secs total energy = -313.78637448 Ry Harris-Foulkes estimate = -313.78637449 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.9 total cpu time spent up to now is 106.2 secs total energy = -313.78637448 Ry Harris-Foulkes estimate = -313.78637448 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-13, avg # of iterations = 2.0 total cpu time spent up to now is 109.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -12.9420 -12.9420 -12.9188 -12.9188 -12.9188 -10.2482 -6.1596 -6.1596 2.9203 2.9203 2.9203 5.4575 8.8636 8.8636 8.8636 9.0981 9.0981 9.0981 14.8321 18.2848 18.2848 18.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1685 ( 2485 PWs) bands (ev): -12.9402 -12.9373 -12.9208 -12.9208 -12.9185 -10.0597 -6.4687 -6.1479 2.8372 3.0852 3.0852 5.5715 8.5504 8.5504 8.8984 8.9188 9.0698 9.0698 15.6101 16.8981 17.7769 17.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2485 PWs) bands (ev): -12.9366 -12.9283 -12.9251 -12.9251 -12.9182 -9.5523 -7.2147 -6.1243 3.0061 3.4820 3.4820 5.0157 7.7254 7.7254 8.5299 9.1972 9.1972 9.9426 14.8068 17.0756 17.0756 17.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5056 ( 2496 PWs) bands (ev): -12.9349 -12.9272 -12.9272 -12.9239 -12.9180 -9.1242 -7.7604 -6.1124 3.3831 3.7352 3.7352 4.3583 7.2700 7.2700 8.3585 9.2718 9.2718 11.0658 13.4471 16.7876 16.7876 18.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.1685 ( 2484 PWs) bands (ev): -12.9374 -12.9340 -12.9242 -12.9207 -12.9205 -9.8725 -6.5657 -6.3051 2.3106 3.2450 3.8768 5.1888 8.1163 8.5665 8.5940 8.7422 9.3268 9.4140 16.1668 16.3733 17.2758 17.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.3371 ( 2489 PWs) bands (ev): -12.9342 -12.9306 -12.9251 -12.9248 -12.9203 -9.3685 -7.1858 -6.3295 2.2950 3.6281 3.9632 4.9510 7.3910 7.8389 8.6075 8.8362 9.3395 10.2871 14.9649 16.6022 16.8148 17.6705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.5056 ( 2496 PWs) bands (ev): -12.9347 -12.9318 -12.9270 -12.9207 -12.9201 -8.9370 -7.7049 -6.3141 2.8252 3.0502 3.8707 5.4335 6.8533 7.4015 8.7259 8.9294 9.2499 10.8821 14.2171 16.2880 16.5910 18.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -12.9434 -12.9291 -12.9245 -12.9243 -12.9171 -8.8707 -7.2388 -6.7692 1.9363 3.1192 3.9750 5.7927 7.2102 7.9685 8.0556 8.1266 10.0856 10.4752 15.2971 15.7548 16.5341 18.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5056 ( 2486 PWs) bands (ev): -12.9491 -12.9275 -12.9264 -12.9241 -12.9125 -8.4161 -7.5889 -6.8755 2.1218 2.4039 4.1913 6.4686 6.7580 7.6920 7.9072 8.2287 10.2805 10.4423 15.3571 15.6071 16.3606 19.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5056-0.5056 ( 2496 PWs) bands (ev): -12.9561 -12.9262 -12.9262 -12.9260 -12.9080 -7.7891 -7.5281 -7.5281 1.9022 2.0973 4.3894 6.8341 6.8341 7.5907 7.8547 7.8547 10.1685 10.6783 14.9107 16.3064 16.3064 21.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.1685 0.1685 ( 2479 PWs) bands (ev): -12.9329 -12.9329 -12.9249 -12.9232 -12.9232 -9.6877 -6.5398 -6.5398 1.8540 4.0115 4.0115 4.7884 7.5767 7.5767 9.2519 9.2519 9.4609 9.5087 15.3546 16.6368 17.3184 17.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.1685 0.3371 ( 2494 PWs) bands (ev): -12.9320 -12.9317 -12.9277 -12.9251 -12.9214 -9.1901 -7.1532 -6.4873 1.7194 3.6800 4.3767 5.1328 6.4768 7.5503 8.8603 9.4162 9.5615 10.2426 14.5657 16.4805 17.2519 17.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.1685-0.5056 ( 2490 PWs) bands (ev): -12.9354 -12.9328 -12.9281 -12.9239 -12.9178 -8.7586 -7.6492 -6.4606 1.9669 2.9592 4.6894 5.6675 5.8981 7.7036 8.4396 9.4847 9.5310 10.4388 14.7598 15.6729 17.1638 18.9582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.3371 0.3371 ( 2498 PWs) bands (ev): -12.9427 -12.9305 -12.9298 -12.9240 -12.9160 -8.7088 -7.1919 -6.8394 1.2395 3.0462 4.9531 5.5437 6.0960 7.0000 9.2333 9.2789 9.8459 10.1184 14.7471 16.7860 16.8999 18.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.3371-0.5056 ( 2478 PWs) bands (ev): -12.9481 -12.9329 -12.9296 -12.9228 -12.9117 -8.2669 -7.5332 -6.9025 1.1706 2.6112 5.2573 5.5515 5.9238 7.2738 8.9553 9.3501 9.4572 10.3145 15.6601 15.9472 17.0271 19.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685-0.5056-0.5056 ( 2500 PWs) bands (ev): -12.9549 -12.9325 -12.9325 -12.9213 -12.9078 -7.6793 -7.4727 -7.4727 0.9070 2.3802 5.4937 5.6480 5.6480 7.5987 8.9037 9.0776 9.0776 10.6853 15.9996 16.5984 16.5984 20.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 ( 2485 PWs) bands (ev): -12.9426 -12.9399 -12.9399 -12.9147 -12.9147 -8.2780 -7.0957 -7.0957 0.3792 3.1520 4.8945 4.8945 6.6777 6.6777 8.5001 10.0020 10.0020 10.2605 15.3758 17.3644 17.3644 18.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.5056 ( 2468 PWs) bands (ev): -12.9471 -12.9447 -12.9399 -12.9141 -12.9100 -7.8744 -7.4181 -7.0463 0.0761 3.0614 4.5741 4.9075 6.6444 7.2992 7.7527 10.0760 10.1081 10.4361 16.4487 16.7877 17.6966 19.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5056-0.5056 ( 2468 PWs) bands (ev): -12.9523 -12.9449 -12.9449 -12.9117 -12.9073 -7.4361 -7.3585 -7.3585 -0.3378 3.1998 4.5111 4.5111 6.8213 6.9816 7.6148 10.2683 10.2683 10.6994 17.3416 17.3416 17.3925 19.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5056-0.5056-0.5056 ( 2440 PWs) bands (ev): -12.9510 -12.9510 -12.9510 -12.9070 -12.9070 -7.2996 -7.2996 -7.2996 -0.8413 4.0897 4.0897 4.0897 5.4515 7.6229 7.6229 10.7065 10.7065 10.7065 17.8956 17.8956 17.8956 19.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2715 ev ! total energy = -313.78637448 Ry Harris-Foulkes estimate = -313.78637448 Ry estimated scf accuracy < 1.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -106.20361878 Ry hartree contribution = 85.12324267 Ry xc contribution = -80.53507559 Ry ewald contribution = -212.17092278 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 12.09 0.00008221 0.00000000 0.00000000 12.09 0.00 0.00 0.00000000 0.00008221 0.00000000 0.00 12.09 0.00 0.00000000 0.00000000 0.00008221 0.00 0.00 12.09 kinetic stress (kbar) 19107.38 0.00 0.00 0.00 19107.38 0.00 0.00 0.00 19107.38 local stress (kbar) 4330.55 -0.00 0.00 -0.00 4330.55 -0.00 0.00 -0.00 4330.55 nonloc. stress (kbar) 5375.22 0.00 0.00 0.00 5375.22 0.00 0.00 0.00 5375.22 hartree stress (kbar) 13605.35 -0.00 -0.00 -0.00 13605.35 -0.00 -0.00 -0.00 13605.35 exc-cor stress (kbar) 6230.95 0.00 -0.00 0.00 6230.95 0.00 -0.00 0.00 6230.95 corecor stress (kbar) -14725.82 -0.00 -0.00 -0.00 -14725.82 -0.00 -0.00 -0.00 -14725.82 ewald stress (kbar) -33911.54 0.00 0.00 0.00 -33911.54 -0.00 0.00 -0.00 -33911.54 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 = -313.7844215167 Ry enthalpy new = -313.7863744828 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0060245804 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 308.37806 a.u.^3 ( 45.69691 Ang^3 ) CELL_PARAMETERS (angstrom) 3.575161140 0.000000000 0.000000000 0.000000000 3.575161140 0.000000000 0.000000000 0.000000000 3.575161140 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787580570 1.787580570 1.787580570 O 1.787580570 1.787580570 0.000000000 O 1.787580570 0.000000000 1.787580570 O 0.000000000 1.787580570 1.787580570 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 36.18509, renormalised to 36.00000 total cpu time spent up to now is 144.7 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 147.9 secs total energy = -313.78304592 Ry Harris-Foulkes estimate = -313.25406503 Ry estimated scf accuracy < 0.00193081 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 151.0 secs total energy = -313.78630383 Ry Harris-Foulkes estimate = -313.78828752 Ry estimated scf accuracy < 0.00522203 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 153.9 secs total energy = -313.78657155 Ry Harris-Foulkes estimate = -313.78675693 Ry estimated scf accuracy < 0.00070882 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 156.7 secs total energy = -313.78643024 Ry Harris-Foulkes estimate = -313.78658994 Ry estimated scf accuracy < 0.00038855 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 1.3 total cpu time spent up to now is 159.6 secs total energy = -313.78641556 Ry Harris-Foulkes estimate = -313.78645909 Ry estimated scf accuracy < 0.00006101 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 162.5 secs total energy = -313.78643589 Ry Harris-Foulkes estimate = -313.78643889 Ry estimated scf accuracy < 0.00000708 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 165.4 secs total energy = -313.78643573 Ry Harris-Foulkes estimate = -313.78643650 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.3 secs total energy = -313.78643615 Ry Harris-Foulkes estimate = -313.78643631 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 171.2 secs total energy = -313.78643610 Ry Harris-Foulkes estimate = -313.78643617 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.1 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 177.0 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 2.0 total cpu time spent up to now is 179.9 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-13, avg # of iterations = 1.2 total cpu time spent up to now is 182.8 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 8.8E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-13, avg # of iterations = 2.0 total cpu time spent up to now is 185.7 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 188.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -13.0354 -13.0354 -13.0127 -13.0127 -13.0127 -10.2810 -6.2257 -6.2257 2.8741 2.8741 2.8741 5.3627 8.7908 8.7908 8.7908 9.0291 9.0291 9.0291 14.6687 18.1616 18.1616 18.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2485 PWs) bands (ev): -13.0336 -13.0308 -13.0147 -13.0147 -13.0125 -10.0937 -6.5313 -6.2142 2.7847 3.0378 3.0378 5.4821 8.4820 8.4820 8.8310 8.8402 8.9993 8.9993 15.4487 16.7854 17.6594 17.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3365 ( 2485 PWs) bands (ev): -13.0301 -13.0220 -13.0188 -13.0188 -13.0121 -9.5899 -7.2695 -6.1907 2.9436 3.4318 3.4318 4.9372 7.6643 7.6643 8.4654 9.1251 9.1251 9.8510 14.7026 16.9631 16.9631 17.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5047 ( 2496 PWs) bands (ev): -13.0285 -13.0209 -13.0209 -13.0176 -13.0120 -9.1651 -7.8099 -6.1789 3.3122 3.6827 3.6827 4.2881 7.2127 7.2127 8.2953 9.1992 9.1992 10.9634 13.3523 16.6770 16.6770 18.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 2484 PWs) bands (ev): -13.0309 -13.0275 -13.0180 -13.0145 -13.0144 -9.9078 -6.6274 -6.3695 2.2596 3.1965 3.8246 5.1052 8.0501 8.4968 8.5238 8.6758 9.2556 9.3319 16.0114 16.2570 17.1628 17.2065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3365 ( 2489 PWs) bands (ev): -13.0278 -13.0242 -13.0189 -13.0186 -13.0142 -9.4074 -7.2411 -6.3938 2.2400 3.5768 3.8954 4.8884 7.3290 7.7771 8.5373 8.7672 9.2686 10.1929 14.8607 16.4940 16.7036 17.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5047 ( 2496 PWs) bands (ev): -13.0281 -13.0255 -13.0207 -13.0145 -13.0140 -8.9793 -7.7552 -6.3786 2.7659 2.9858 3.8173 5.3689 6.7958 7.3435 8.6556 8.8597 9.1801 10.7801 14.1185 16.1819 16.4809 18.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0366 -13.0228 -13.0183 -13.0181 -13.0110 -8.9134 -7.2941 -6.8291 1.8806 3.0563 3.9211 5.7320 7.1468 7.9013 7.9918 8.0642 10.0094 10.3757 15.1926 15.6531 16.4232 18.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5047 ( 2486 PWs) bands (ev): -13.0420 -13.0213 -13.0201 -13.0179 -13.0065 -8.4625 -7.6408 -6.9347 2.0598 2.3503 4.1355 6.4048 6.6976 7.6323 7.8401 8.1648 10.2016 10.3424 15.2583 15.5008 16.2504 19.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5047-0.5047 ( 2496 PWs) bands (ev): -13.0488 -13.0199 -13.0199 -13.0198 -13.0021 -7.8412 -7.5809 -7.5809 1.8387 2.0482 4.3318 6.7727 6.7727 7.5229 7.7940 7.7940 10.0676 10.5979 14.8152 16.1956 16.1956 21.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 2479 PWs) bands (ev): -13.0265 -13.0265 -13.0186 -13.0170 -13.0170 -9.7243 -6.6019 -6.6019 1.8049 3.9587 3.9587 4.7077 7.5155 7.5155 9.1793 9.1793 9.3895 9.4214 15.2488 16.4798 17.2040 17.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3365 ( 2494 PWs) bands (ev): -13.0255 -13.0252 -13.0214 -13.0188 -13.0152 -9.2304 -7.2091 -6.5501 1.6677 3.6118 4.3219 5.0715 6.4225 7.4877 8.7896 9.3429 9.4896 10.1470 14.4664 16.3714 17.1371 17.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5047 ( 2490 PWs) bands (ev): -13.0288 -13.0264 -13.0218 -13.0176 -13.0117 -8.8024 -7.7003 -6.5239 1.9109 2.8970 4.6316 5.6037 5.8486 7.6395 8.3721 9.4111 9.4595 10.3396 14.6585 15.5696 17.0497 18.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0358 -13.0240 -13.0234 -13.0179 -13.0100 -8.7528 -7.2480 -6.8990 1.1866 2.9856 4.8948 5.4883 6.0410 6.9377 9.1606 9.2070 9.7512 10.0421 14.6476 16.6736 16.7874 18.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365-0.5047 ( 2478 PWs) bands (ev): -13.0411 -13.0264 -13.0232 -13.0166 -13.0058 -8.3147 -7.5861 -6.9618 1.1146 2.5570 5.1962 5.5016 5.8675 7.2081 8.8851 9.2777 9.3637 10.2368 15.5556 15.8391 16.9132 19.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5047-0.5047 ( 2500 PWs) bands (ev): -13.0476 -13.0260 -13.0260 -13.0152 -13.0019 -7.7324 -7.5265 -7.5265 0.8502 2.3306 5.4306 5.5966 5.5966 7.5308 8.8124 9.0070 9.0070 10.6049 15.8934 16.4860 16.4860 20.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 2485 PWs) bands (ev): -13.0357 -13.0332 -13.0332 -13.0087 -13.0087 -8.3256 -7.1535 -7.1535 0.3281 3.0929 4.8485 4.8485 6.6127 6.6127 8.4128 9.9254 9.9254 10.1834 15.2710 17.2481 17.2481 18.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5047 ( 2468 PWs) bands (ev): -13.0401 -13.0379 -13.0331 -13.0082 -13.0041 -7.9256 -7.4729 -7.1050 0.0248 3.0073 4.5313 4.8608 6.5785 7.2318 7.6681 9.9987 10.0312 10.3577 16.3374 16.6743 17.5780 19.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5047-0.5047 ( 2468 PWs) bands (ev): -13.0452 -13.0380 -13.0380 -13.0058 -13.0015 -7.4916 -7.4144 -7.4144 -0.3877 3.1500 4.4678 4.4678 6.7387 6.9145 7.5468 10.1903 10.1903 10.6190 17.2246 17.2246 17.2757 19.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5047-0.5047-0.5047 ( 2440 PWs) bands (ev): -13.0439 -13.0439 -13.0439 -13.0012 -13.0012 -7.3566 -7.3566 -7.3566 -0.8882 4.0494 4.0494 4.0494 5.3625 7.5548 7.5548 10.6261 10.6261 10.6261 17.7755 17.7755 17.7755 19.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1223 ev ! total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 6.8E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -106.75653547 Ry hartree contribution = 85.29223391 Ry xc contribution = -80.51547394 Ry ewald contribution = -211.80666061 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.58 -0.00000393 0.00000000 0.00000000 -0.58 0.00 0.00 0.00000000 -0.00000393 0.00000000 0.00 -0.58 0.00 0.00000000 0.00000000 -0.00000393 0.00 0.00 -0.58 kinetic stress (kbar) 18993.62 0.00 0.00 0.00 18993.62 0.00 0.00 0.00 18993.62 local stress (kbar) 4224.75 -0.00 -0.00 -0.00 4224.75 -0.00 -0.00 -0.00 4224.75 nonloc. stress (kbar) 5346.10 0.00 0.00 0.00 5346.10 0.00 0.00 0.00 5346.10 hartree stress (kbar) 13562.27 0.00 0.00 0.00 13562.27 0.00 0.00 0.00 13562.27 exc-cor stress (kbar) 6201.48 0.00 -0.00 0.00 6201.48 -0.00 -0.00 -0.00 6201.48 corecor stress (kbar) -14649.54 -0.00 0.00 -0.00 -14649.54 0.00 0.00 0.00 -14649.54 ewald stress (kbar) -33679.26 0.00 -0.00 0.00 -33679.26 -0.00 -0.00 -0.00 -33679.26 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 = -313.7863744828 Ry enthalpy new = -313.7864361162 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0002762294 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 308.30530 a.u.^3 ( 45.68613 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787439977 1.787439977 1.787439977 O 1.787439977 1.787439977 0.000000000 O 1.787439977 0.000000000 1.787439977 O 0.000000000 1.787439977 1.787439977 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 35.99150, renormalised to 36.00000 total cpu time spent up to now is 223.5 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 227.9 secs total energy = -313.78642927 Ry Harris-Foulkes estimate = -313.81085607 Ry estimated scf accuracy < 0.00000399 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 231.0 secs total energy = -313.78643597 Ry Harris-Foulkes estimate = -313.78644008 Ry estimated scf accuracy < 0.00001085 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 233.9 secs total energy = -313.78643653 Ry Harris-Foulkes estimate = -313.78643692 Ry estimated scf accuracy < 0.00000146 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 236.8 secs total energy = -313.78643625 Ry Harris-Foulkes estimate = -313.78643657 Ry estimated scf accuracy < 0.00000079 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.4 total cpu time spent up to now is 239.7 secs total energy = -313.78643622 Ry Harris-Foulkes estimate = -313.78643631 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 242.7 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643627 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 245.5 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 248.5 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 2.3E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-13, avg # of iterations = 2.0 total cpu time spent up to now is 251.4 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 5.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-13, avg # of iterations = 2.0 total cpu time spent up to now is 254.4 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 5.8E-12 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 257.3 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 260.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -13.0311 -13.0311 -13.0084 -13.0084 -13.0084 -10.2795 -6.2227 -6.2227 2.8762 2.8762 2.8762 5.3670 8.7942 8.7942 8.7942 9.0323 9.0323 9.0323 14.6762 18.1672 18.1672 18.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1683 ( 2485 PWs) bands (ev): -13.0293 -13.0265 -13.0104 -13.0104 -13.0082 -10.0922 -6.5284 -6.2111 2.7871 3.0400 3.0400 5.4862 8.4851 8.4851 8.8341 8.8438 9.0026 9.0026 15.4561 16.7906 17.6648 17.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3365 ( 2485 PWs) bands (ev): -13.0258 -13.0177 -13.0145 -13.0145 -13.0078 -9.5882 -7.2670 -6.1877 2.9464 3.4341 3.4341 4.9408 7.6670 7.6670 8.4683 9.1284 9.1284 9.8552 14.7074 16.9683 16.9683 17.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 2496 PWs) bands (ev): -13.0242 -13.0167 -13.0167 -13.0133 -13.0077 -9.1633 -7.8077 -6.1759 3.3154 3.6851 3.6851 4.2913 7.2153 7.2153 8.2982 9.2025 9.2025 10.9681 13.3566 16.6820 16.6820 18.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 2484 PWs) bands (ev): -13.0266 -13.0232 -13.0137 -13.0102 -13.0101 -9.9062 -6.6245 -6.3666 2.2620 3.1988 3.8269 5.1091 8.0531 8.5000 8.5270 8.6789 9.2589 9.3356 16.0185 16.2623 17.1679 17.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 2489 PWs) bands (ev): -13.0235 -13.0199 -13.0146 -13.0143 -13.0099 -9.4056 -7.2386 -6.3908 2.2425 3.5791 3.8985 4.8913 7.3319 7.7799 8.5405 8.7703 9.2718 10.1972 14.8654 16.4989 16.7087 17.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 2496 PWs) bands (ev): -13.0239 -13.0212 -13.0164 -13.0102 -13.0097 -8.9774 -7.7529 -6.3757 2.7686 2.9887 3.8198 5.3719 6.7984 7.3462 8.6588 8.8629 9.1833 10.7847 14.1230 16.1867 16.4860 18.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0323 -13.0185 -13.0140 -13.0138 -13.0067 -8.9114 -7.2916 -6.8264 1.8832 3.0592 3.9236 5.7348 7.1497 7.9044 7.9947 8.0671 10.0129 10.3802 15.1973 15.6578 16.4283 18.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 2486 PWs) bands (ev): -13.0378 -13.0170 -13.0159 -13.0137 -13.0022 -8.4604 -7.6384 -6.9320 2.0626 2.3528 4.1380 6.4077 6.7004 7.6351 7.8431 8.1678 10.2052 10.3470 15.2628 15.5056 16.2554 19.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 2496 PWs) bands (ev): -13.0445 -13.0156 -13.0156 -13.0155 -12.9978 -7.8388 -7.5785 -7.5785 1.8416 2.0504 4.3344 6.7755 6.7755 7.5260 7.7968 7.7968 10.0722 10.6016 14.8195 16.2007 16.2007 21.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 2479 PWs) bands (ev): -13.0222 -13.0222 -13.0144 -13.0127 -13.0127 -9.7226 -6.5990 -6.5990 1.8072 3.9611 3.9611 4.7114 7.5183 7.5183 9.1826 9.1826 9.3928 9.4253 15.2536 16.4870 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 2494 PWs) bands (ev): -13.0212 -13.0210 -13.0171 -13.0146 -13.0109 -9.2285 -7.2066 -6.5473 1.6700 3.6149 4.3244 5.0743 6.4249 7.4906 8.7928 9.3462 9.4929 10.1513 14.4709 16.3764 17.1424 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 2490 PWs) bands (ev): -13.0245 -13.0221 -13.0175 -13.0133 -13.0075 -8.8004 -7.6980 -6.5210 1.9134 2.8998 4.6343 5.6066 5.8509 7.6424 8.3752 9.4145 9.4627 10.3441 14.6632 15.5743 17.0549 18.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0316 -13.0198 -13.0192 -13.0136 -13.0057 -8.7508 -7.2455 -6.8963 1.1890 2.9883 4.8974 5.4908 6.0435 6.9406 9.1640 9.2103 9.7555 10.0455 14.6521 16.6787 16.7925 18.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 2478 PWs) bands (ev): -13.0368 -13.0221 -13.0189 -13.0123 -13.0015 -8.3125 -7.5837 -6.9591 1.1172 2.5595 5.1990 5.5039 5.8701 7.2111 8.8883 9.2810 9.3680 10.2403 15.5603 15.8440 16.9184 19.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 2500 PWs) bands (ev): -13.0434 -13.0218 -13.0218 -13.0109 -12.9976 -7.7300 -7.5240 -7.5240 0.8528 2.3328 5.4334 5.5990 5.5990 7.5339 8.8166 9.0103 9.0103 10.6086 15.8983 16.4911 16.4911 20.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 2485 PWs) bands (ev): -13.0315 -13.0289 -13.0289 -13.0044 -13.0044 -8.3234 -7.1509 -7.1509 0.3304 3.0956 4.8506 4.8506 6.6156 6.6156 8.4168 9.9289 9.9289 10.1869 15.2758 17.2534 17.2534 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 2468 PWs) bands (ev): -13.0358 -13.0336 -13.0289 -13.0039 -12.9998 -7.9233 -7.4704 -7.1023 0.0271 3.0098 4.5333 4.8630 6.5815 7.2349 7.6720 10.0022 10.0347 10.3613 16.3425 16.6794 17.5834 19.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 2468 PWs) bands (ev): -13.0409 -13.0337 -13.0337 -13.0015 -12.9972 -7.4891 -7.4118 -7.4118 -0.3854 3.1523 4.4697 4.4697 6.7425 6.9176 7.5499 10.1938 10.1938 10.6226 17.2300 17.2300 17.2810 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 2440 PWs) bands (ev): -13.0396 -13.0396 -13.0396 -12.9969 -12.9969 -7.3540 -7.3540 -7.3540 -0.8860 4.0512 4.0512 4.0512 5.3665 7.5579 7.5579 10.6297 10.6297 10.6297 17.7810 17.7810 17.7810 19.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1291 ev ! total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 5.9E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73124209 Ry hartree contribution = 85.28449508 Ry xc contribution = -80.51636876 Ry ewald contribution = -211.82332049 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000005 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000005 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000005 0.00 0.00 -0.01 kinetic stress (kbar) 18998.81 0.00 0.00 0.00 18998.81 0.00 0.00 0.00 18998.81 local stress (kbar) 4229.57 -0.00 -0.00 -0.00 4229.57 -0.00 -0.00 -0.00 4229.57 nonloc. stress (kbar) 5347.42 0.00 0.00 0.00 5347.42 0.00 0.00 0.00 5347.42 hartree stress (kbar) 13564.24 -0.00 0.00 -0.00 13564.24 0.00 0.00 0.00 13564.24 exc-cor stress (kbar) 6202.83 0.00 0.00 0.00 6202.83 -0.00 0.00 -0.00 6202.83 corecor stress (kbar) -14653.02 -0.00 -0.00 -0.00 -14653.02 0.00 -0.00 0.00 -14653.02 ewald stress (kbar) -33689.85 -0.00 0.00 -0.00 -33689.85 -0.00 0.00 -0.00 -33689.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 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 = -313.7864362606 Ry Begin final coordinates new unit-cell volume = 308.30530 a.u.^3 ( 45.68613 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787439977 1.787439977 1.787439977 O 1.787439977 1.787439977 0.000000000 O 1.787439977 0.000000000 1.787439977 O 0.000000000 1.787439977 1.787439977 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 2185 877 261 76693 19381 3239 bravais-lattice index = 0 lattice parameter (alat) = 6.8199 a.u. unit-cell volume = 308.3053 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.819877 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) = ( 0.990567 0.000000 0.000000 ) a(2) = ( 0.000000 0.990567 0.000000 ) a(3) = ( 0.000000 0.000000 0.990567 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.009523 0.000000 0.000000 ) b(2) = ( 0.000000 1.009523 0.000000 ) b(3) = ( 0.000000 0.000000 1.009523 ) PseudoPot. # 1 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4952834 0.4952834 0.4952834 ) 3 O tau( 3) = ( 0.4952834 0.4952834 0.0000000 ) 4 O tau( 4) = ( 0.4952834 0.0000000 0.4952834 ) 5 O tau( 5) = ( 0.0000000 0.4952834 0.4952834 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 0.1682538), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3365077), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5047615), wk = 0.0277778 k( 5) = ( 0.0000000 0.1682538 0.1682538), wk = 0.1111111 k( 6) = ( 0.0000000 0.1682538 0.3365077), wk = 0.2222222 k( 7) = ( 0.0000000 0.1682538 -0.5047615), wk = 0.1111111 k( 8) = ( 0.0000000 0.3365077 0.3365077), wk = 0.1111111 k( 9) = ( 0.0000000 0.3365077 -0.5047615), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5047615 -0.5047615), wk = 0.0277778 k( 11) = ( 0.1682538 0.1682538 0.1682538), wk = 0.0740741 k( 12) = ( 0.1682538 0.1682538 0.3365077), wk = 0.2222222 k( 13) = ( 0.1682538 0.1682538 -0.5047615), wk = 0.1111111 k( 14) = ( 0.1682538 0.3365077 0.3365077), wk = 0.2222222 k( 15) = ( 0.1682538 0.3365077 -0.5047615), wk = 0.2222222 k( 16) = ( 0.1682538 -0.5047615 -0.5047615), wk = 0.0555556 k( 17) = ( 0.3365077 0.3365077 0.3365077), wk = 0.0740741 k( 18) = ( 0.3365077 0.3365077 -0.5047615), wk = 0.1111111 k( 19) = ( 0.3365077 -0.5047615 -0.5047615), wk = 0.0555556 k( 20) = ( -0.5047615 -0.5047615 -0.5047615), 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 289.3 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 total cpu time spent up to now is 292.7 secs total energy = -313.33415305 Ry Harris-Foulkes estimate = -314.09155641 Ry estimated scf accuracy < 1.00720904 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.5 total cpu time spent up to now is 295.6 secs total energy = -313.53961360 Ry Harris-Foulkes estimate = -314.09280726 Ry estimated scf accuracy < 1.15606075 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 298.3 secs total energy = -313.78414962 Ry Harris-Foulkes estimate = -313.78822977 Ry estimated scf accuracy < 0.00858431 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.1 total cpu time spent up to now is 301.1 secs total energy = -313.78620323 Ry Harris-Foulkes estimate = -313.78632745 Ry estimated scf accuracy < 0.00039476 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 303.9 secs total energy = -313.78620704 Ry Harris-Foulkes estimate = -313.78625383 Ry estimated scf accuracy < 0.00008731 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 306.6 secs total energy = -313.78621529 Ry Harris-Foulkes estimate = -313.78621758 Ry estimated scf accuracy < 0.00000368 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 309.4 secs total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621655 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 312.1 secs total energy = -313.78621645 Ry Harris-Foulkes estimate = -313.78621649 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 314.9 secs total energy = -313.78621646 Ry Harris-Foulkes estimate = -313.78621646 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 3.5 total cpu time spent up to now is 317.8 secs total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 5.9E-12 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.4 total cpu time spent up to now is 320.5 secs total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 323.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0320 -13.0320 -13.0092 -13.0092 -13.0092 -10.2796 -6.2228 -6.2228 2.8762 2.8762 2.8762 5.3671 8.7941 8.7941 8.7941 9.0323 9.0323 9.0323 14.6762 18.1672 18.1672 18.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1683 ( 2425 PWs) bands (ev): -13.0301 -13.0273 -13.0111 -13.0111 -13.0090 -10.0922 -6.5284 -6.2112 2.7871 3.0400 3.0400 5.4862 8.4851 8.4851 8.8341 8.8438 9.0025 9.0025 15.4561 16.7906 17.6648 17.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3365 ( 2420 PWs) bands (ev): -13.0266 -13.0184 -13.0153 -13.0153 -13.0087 -9.5882 -7.2671 -6.1877 2.9464 3.4341 3.4341 4.9408 7.6670 7.6670 8.4683 9.1284 9.1284 9.8552 14.7074 16.9683 16.9683 17.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 2416 PWs) bands (ev): -13.0247 -13.0173 -13.0173 -13.0141 -13.0085 -9.1633 -7.8077 -6.1759 3.3154 3.6851 3.6851 4.2913 7.2153 7.2153 8.2981 9.2026 9.2026 10.9681 13.3566 16.6820 16.6820 18.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 2420 PWs) bands (ev): -13.0273 -13.0240 -13.0144 -13.0111 -13.0109 -9.9062 -6.6246 -6.3666 2.2620 3.1987 3.8269 5.1091 8.0531 8.4999 8.5270 8.6789 9.2589 9.3356 16.0185 16.2623 17.1679 17.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 2414 PWs) bands (ev): -13.0242 -13.0206 -13.0153 -13.0150 -13.0106 -9.4056 -7.2386 -6.3909 2.2425 3.5791 3.8985 4.8913 7.3319 7.7799 8.5405 8.7703 9.2718 10.1972 14.8654 16.4989 16.7087 17.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 2424 PWs) bands (ev): -13.0246 -13.0219 -13.0171 -13.0110 -13.0105 -8.9774 -7.7529 -6.3757 2.7686 2.9887 3.8198 5.3719 6.7984 7.3462 8.6588 8.8629 9.1833 10.7847 14.1230 16.1867 16.4860 18.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 2398 PWs) bands (ev): -13.0330 -13.0191 -13.0146 -13.0145 -13.0073 -8.9114 -7.2916 -6.8264 1.8832 3.0592 3.9236 5.7348 7.1497 7.9044 7.9947 8.0671 10.0129 10.3803 15.1974 15.6578 16.4283 18.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 2412 PWs) bands (ev): -13.0385 -13.0177 -13.0166 -13.0143 -13.0030 -8.4604 -7.6385 -6.9320 2.0626 2.3528 4.1380 6.4077 6.7004 7.6351 7.8431 8.1678 10.2052 10.3470 15.2628 15.5056 16.2554 19.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 2408 PWs) bands (ev): -13.0452 -13.0163 -13.0163 -13.0161 -12.9986 -7.8389 -7.5785 -7.5785 1.8416 2.0504 4.3344 6.7755 6.7755 7.5260 7.7968 7.7968 10.0723 10.6016 14.8195 16.2007 16.2007 21.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 2394 PWs) bands (ev): -13.0229 -13.0229 -13.0150 -13.0134 -13.0134 -9.7227 -6.5991 -6.5991 1.8072 3.9612 3.9612 4.7114 7.5183 7.5183 9.1826 9.1826 9.3928 9.4254 15.2536 16.4870 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 2418 PWs) bands (ev): -13.0219 -13.0217 -13.0178 -13.0153 -13.0116 -9.2285 -7.2066 -6.5473 1.6700 3.6150 4.3244 5.0743 6.4249 7.4906 8.7928 9.3462 9.4929 10.1514 14.4709 16.3764 17.1424 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 2428 PWs) bands (ev): -13.0253 -13.0229 -13.0183 -13.0141 -13.0082 -8.8004 -7.6980 -6.5210 1.9134 2.8998 4.6343 5.6066 5.8509 7.6424 8.3752 9.4145 9.4627 10.3441 14.6632 15.5743 17.0549 18.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 2424 PWs) bands (ev): -13.0323 -13.0205 -13.0198 -13.0143 -13.0064 -8.7508 -7.2455 -6.8964 1.1890 2.9883 4.8974 5.4908 6.0435 6.9406 9.1640 9.2103 9.7555 10.0455 14.6521 16.6787 16.7925 18.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 2416 PWs) bands (ev): -13.0376 -13.0229 -13.0197 -13.0131 -13.0023 -8.3125 -7.5837 -6.9591 1.1172 2.5595 5.1990 5.5039 5.8701 7.2111 8.8883 9.2810 9.3680 10.2403 15.5603 15.8440 16.9184 19.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 2432 PWs) bands (ev): -13.0441 -13.0225 -13.0225 -13.0116 -12.9984 -7.7300 -7.5240 -7.5240 0.8528 2.3328 5.4334 5.5990 5.5990 7.5339 8.8166 9.0102 9.0102 10.6085 15.8983 16.4911 16.4911 20.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 2419 PWs) bands (ev): -13.0322 -13.0297 -13.0297 -13.0051 -13.0051 -8.3235 -7.1509 -7.1509 0.3304 3.0956 4.8506 4.8506 6.6156 6.6156 8.4168 9.9289 9.9289 10.1869 15.2758 17.2534 17.2534 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 2400 PWs) bands (ev): -13.0366 -13.0343 -13.0296 -13.0046 -13.0006 -7.9233 -7.4705 -7.1024 0.0271 3.0098 4.5333 4.8630 6.5815 7.2349 7.6720 10.0022 10.0347 10.3613 16.3425 16.6794 17.5834 19.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 2408 PWs) bands (ev): -13.0417 -13.0345 -13.0345 -13.0023 -12.9979 -7.4891 -7.4118 -7.4118 -0.3854 3.1523 4.4697 4.4697 6.7425 6.9176 7.5499 10.1938 10.1938 10.6226 17.2300 17.2300 17.2810 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 2440 PWs) bands (ev): -13.0406 -13.0406 -13.0406 -12.9978 -12.9978 -7.3540 -7.3540 -7.3540 -0.8861 4.0512 4.0512 4.0512 5.3666 7.5578 7.5578 10.6297 10.6297 10.6297 17.7809 17.7809 17.7809 19.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1289 ev ! total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 2.2E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73044605 Ry hartree contribution = 85.28371637 Ry xc contribution = -80.51616628 Ry ewald contribution = -211.82332049 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... 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) 18999.23 0.00 0.00 0.00 18999.23 0.00 0.00 0.00 18999.23 local stress (kbar) 4229.52 -0.00 -0.00 -0.00 4229.52 0.00 -0.00 0.00 4229.52 nonloc. stress (kbar) 5346.67 0.00 0.00 0.00 5346.67 0.00 0.00 0.00 5346.67 hartree stress (kbar) 13564.11 0.00 -0.00 0.00 13564.11 -0.00 -0.00 -0.00 13564.11 exc-cor stress (kbar) 6202.84 0.00 -0.00 0.00 6202.84 -0.00 -0.00 -0.00 6202.84 corecor stress (kbar) -14653.07 0.00 0.00 0.00 -14653.07 0.00 0.00 0.00 -14653.07 ewald stress (kbar) -33689.85 -0.00 0.00 -0.00 -33689.85 -0.00 0.00 -0.00 -33689.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 11.59s CPU 11.73s WALL ( 2 calls) electrons : 177.30s CPU 179.38s WALL ( 5 calls) update_pot : 22.61s CPU 22.78s WALL ( 3 calls) forces : 35.02s CPU 35.21s WALL ( 5 calls) stress : 80.76s CPU 81.36s WALL ( 5 calls) Called by init_run: wfcinit : 0.36s CPU 0.36s WALL ( 2 calls) potinit : 1.92s CPU 1.94s WALL ( 2 calls) Called by electrons: c_bands : 28.53s CPU 28.93s WALL ( 62 calls) sum_band : 61.38s CPU 62.05s WALL ( 62 calls) v_of_rho : 8.36s CPU 8.58s WALL ( 66 calls) v_h : 0.50s CPU 0.51s WALL ( 66 calls) v_xc : 8.94s CPU 9.16s WALL ( 76 calls) newd : 83.06s CPU 83.71s WALL ( 66 calls) mix_rho : 1.27s CPU 1.29s WALL ( 62 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.86s WALL ( 408 calls) cegterg : 25.77s CPU 26.05s WALL ( 186 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 186 calls) addusdens : 53.17s CPU 53.78s WALL ( 62 calls) Called by *egterg: h_psi : 21.39s CPU 21.54s WALL ( 579 calls) s_psi : 1.19s CPU 1.17s WALL ( 579 calls) g_psi : 0.17s CPU 0.18s WALL ( 387 calls) cdiaghg : 0.42s CPU 0.45s WALL ( 561 calls) cegterg:over : 0.88s CPU 0.88s WALL ( 387 calls) cegterg:upda : 0.64s CPU 0.64s WALL ( 387 calls) cegterg:last : 0.37s CPU 0.36s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 19.03s CPU 19.16s WALL ( 579 calls) h_psi:vnl : 2.24s CPU 2.28s WALL ( 579 calls) add_vuspsi : 1.13s CPU 1.19s WALL ( 579 calls) General routines calbec : 1.60s CPU 1.58s WALL ( 795 calls) fft : 5.81s CPU 5.92s WALL ( 1168 calls) ffts : 0.12s CPU 0.14s WALL ( 128 calls) fftw : 19.20s CPU 19.30s WALL ( 25266 calls) interpolate : 1.00s CPU 1.00s WALL ( 128 calls) Parallel routines fft_scatter : 2.32s CPU 2.40s WALL ( 26562 calls) PWSCF : 5m31.69s CPU 5m36.96s WALL This run was terminated on: 18:45: 8 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915579 resources: utime ~2673s, stime ~15s, Rss ~123216, inblocks ~224263, outblocks ~156043 ; . 9 0/data-file.xml 0d4fbafa49184508ed36d018f01f2397 d2b02eda32833fa72e87f2af9cea35486735b41d ? output ;
T T F F None free 6.819877465274869E+000 6.819877465274869E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.755544070206178E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.755544070206178E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.755544070206178E+000 1.009523051644710E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009523051644710E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009523051644710E+000 5 3 Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2469 F 76693 19381 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 25 22 3.600000000000000E+001 4.457289770414102E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.682538419407851E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.365076838815702E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.047615258223552E-001 2.777777777777777E-002 0.000000000000000E+000 1.682538419407851E-001 1.682538419407851E-001 1.111111111111111E-001 0.000000000000000E+000 1.682538419407851E-001 3.365076838815702E-001 2.222222222222222E-001 0.000000000000000E+000 1.682538419407851E-001 -5.047615258223552E-001 1.111111111111111E-001 0.000000000000000E+000 3.365076838815702E-001 3.365076838815702E-001 1.111111111111111E-001 0.000000000000000E+000 3.365076838815702E-001 -5.047615258223552E-001 1.111111111111111E-001 0.000000000000000E+000 -5.047615258223552E-001 -5.047615258223552E-001 2.777777777777777E-002 1.682538419407851E-001 1.682538419407851E-001 1.682538419407851E-001 7.407407407407406E-002 1.682538419407851E-001 1.682538419407851E-001 3.365076838815702E-001 2.222222222222222E-001 1.682538419407851E-001 1.682538419407851E-001 -5.047615258223552E-001 1.111111111111111E-001 1.682538419407851E-001 3.365076838815702E-001 3.365076838815702E-001 2.222222222222222E-001 1.682538419407851E-001 3.365076838815702E-001 -5.047615258223552E-001 2.222222222222222E-001 1.682538419407851E-001 -5.047615258223552E-001 -5.047615258223552E-001 5.555555555555554E-002 3.365076838815702E-001 3.365076838815702E-001 3.365076838815702E-001 7.407407407407406E-002 3.365076838815702E-001 3.365076838815702E-001 -5.047615258223552E-001 1.111111111111111E-001 3.365076838815702E-001 -5.047615258223552E-001 -5.047615258223552E-001 5.555555555555554E-002 -5.047615258223552E-001 -5.047615258223552E-001 -5.047615258223552E-001 9.259259259259257E-003 2469 2469 2425 2420 2416 2420 2414 2424 2398 2412 2408 2394 2418 2428 2424 2416 2432 2419 2400 2408 2440
; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json df2a816e839972b4b22bd21efc5b54c4 0931ae06676f00529370fdae868a3e288fd3d544 ? 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/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/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/si_pbesol_v1.uspp.F.UPF", "./pseudo/si_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": "463d834f-732e-414e-8634-ea23c741bf60"}' . 13 1/.aiida/job_tmpl.json d95fea8c49190953c1bf304f83d012e6 45507e3c02786ed20244ea178f9e1597baa6aec4 ? 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-34688", "stdin_name": null}' . 14 1/_aiidasubmit.sh 2839df44054d0b77bb2a56a78a7ac1f0 7a21e755a96b3cb2ab68ba91eec0cace48c74370 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34688" #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 8e408efc076f3232a46541919ee9ec1e db268418f5fa20ee9f693a01c291d54a0400ba0d ? 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 Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ge 0.0000000000 0.0000000000 0.0000000000 Si 1.7874399768 1.7874399768 1.7874399768 O 1.7874399768 1.7874399768 0.0000000000 O 1.7874399768 0.0000000000 1.7874399768 O 0.0000000000 1.7874399768 1.7874399768 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.5748799536 0.0000000000 0.0000000000 0.0000000000 3.5748799536 0.0000000000 0.0000000000 0.0000000000 3.5748799536 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out f5349a97d5fac035e42713b4a84f3a05 93d79028bc51742326e77d4a90324a02dd04d287 ? 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 2185 877 261 76693 19381 3239 bravais-lattice index = 0 lattice parameter (alat) = 6.7555 a.u. unit-cell volume = 308.3053 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.755544 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.59 Mb ( 76693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 50.4 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 11.5 secs total energy = -313.32717834 Ry Harris-Foulkes estimate = -314.08882022 Ry estimated scf accuracy < 1.01270840 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.5 total cpu time spent up to now is 14.3 secs total energy = -313.53645487 Ry Harris-Foulkes estimate = -314.09593845 Ry estimated scf accuracy < 1.17109537 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -313.78402208 Ry Harris-Foulkes estimate = -313.78813545 Ry estimated scf accuracy < 0.00861201 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.6 total cpu time spent up to now is 19.9 secs total energy = -313.78619750 Ry Harris-Foulkes estimate = -313.78631766 Ry estimated scf accuracy < 0.00039916 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -313.78620728 Ry Harris-Foulkes estimate = -313.78625410 Ry estimated scf accuracy < 0.00008950 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.3 secs total energy = -313.78621460 Ry Harris-Foulkes estimate = -313.78621795 Ry estimated scf accuracy < 0.00000510 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.4 total cpu time spent up to now is 28.1 secs total energy = -313.78621640 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-10, avg # of iterations = 2.2 total cpu time spent up to now is 30.9 secs total energy = -313.78621646 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-12, avg # of iterations = 3.4 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0320 -13.0320 -13.0091 -13.0091 -13.0091 -10.2796 -6.2228 -6.2228 2.8762 2.8762 2.8762 5.3671 8.7941 8.7941 8.7941 9.0323 9.0323 9.0323 14.6762 18.1672 18.1672 18.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0300 -13.0272 -13.0111 -13.0111 -13.0089 -10.0922 -6.5285 -6.2112 2.7871 3.0400 3.0400 5.4863 8.4851 8.4851 8.8341 8.8438 9.0025 9.0025 15.4561 16.7906 17.6648 17.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0265 -13.0183 -13.0152 -13.0152 -13.0086 -9.5882 -7.2671 -6.1877 2.9464 3.4340 3.4340 4.9408 7.6670 7.6670 8.4683 9.1284 9.1284 9.8552 14.7074 16.9683 16.9683 17.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0247 -13.0173 -13.0173 -13.0141 -13.0084 -9.1633 -7.8077 -6.1759 3.3154 3.6851 3.6851 4.2913 7.2153 7.2153 8.2981 9.2026 9.2026 10.9681 13.3566 16.6820 16.6820 18.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0273 -13.0239 -13.0143 -13.0110 -13.0108 -9.9062 -6.6246 -6.3666 2.2620 3.1987 3.8269 5.1091 8.0531 8.4999 8.5270 8.6789 9.2589 9.3356 16.0185 16.2623 17.1680 17.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0241 -13.0206 -13.0152 -13.0150 -13.0106 -9.4056 -7.2386 -6.3909 2.2425 3.5791 3.8985 4.8913 7.3319 7.7799 8.5405 8.7703 9.2718 10.1972 14.8654 16.4990 16.7087 17.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2424 PWs) bands (ev): -13.0245 -13.0218 -13.0170 -13.0109 -13.0104 -8.9774 -7.7529 -6.3757 2.7686 2.9887 3.8198 5.3719 6.7984 7.3461 8.6588 8.8629 9.1833 10.7847 14.1230 16.1867 16.4860 18.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0329 -13.0191 -13.0145 -13.0144 -13.0072 -8.9115 -7.2916 -6.8264 1.8832 3.0592 3.9235 5.7348 7.1497 7.9044 7.9947 8.0671 10.0129 10.3803 15.1974 15.6578 16.4283 18.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0384 -13.0176 -13.0165 -13.0142 -13.0029 -8.4604 -7.6385 -6.9320 2.0626 2.3528 4.1380 6.4077 6.7004 7.6351 7.8431 8.1677 10.2052 10.3470 15.2629 15.5056 16.2554 19.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0451 -13.0162 -13.0162 -13.0160 -12.9985 -7.8389 -7.5785 -7.5785 1.8416 2.0504 4.3344 6.7755 6.7755 7.5260 7.7968 7.7968 10.0723 10.6015 14.8195 16.2007 16.2007 21.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0228 -13.0228 -13.0150 -13.0133 -13.0133 -9.7227 -6.5991 -6.5991 1.8072 3.9611 3.9611 4.7114 7.5183 7.5183 9.1826 9.1826 9.3928 9.4254 15.2537 16.4870 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0219 -13.0216 -13.0177 -13.0153 -13.0116 -9.2286 -7.2066 -6.5473 1.6700 3.6150 4.3244 5.0743 6.4249 7.4906 8.7928 9.3462 9.4929 10.1514 14.4709 16.3764 17.1424 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0252 -13.0228 -13.0182 -13.0141 -13.0081 -8.8004 -7.6981 -6.5210 1.9134 2.8998 4.6343 5.6066 5.8509 7.6424 8.3752 9.4145 9.4627 10.3442 14.6632 15.5743 17.0549 18.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0323 -13.0205 -13.0198 -13.0142 -13.0063 -8.7508 -7.2455 -6.8964 1.1890 2.9884 4.8974 5.4908 6.0435 6.9405 9.1640 9.2103 9.7555 10.0455 14.6521 16.6787 16.7926 18.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0375 -13.0228 -13.0196 -13.0130 -13.0022 -8.3125 -7.5837 -6.9592 1.1172 2.5595 5.1990 5.5039 5.8701 7.2111 8.8883 9.2810 9.3680 10.2403 15.5603 15.8441 16.9184 19.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0441 -13.0224 -13.0224 -13.0115 -12.9984 -7.7300 -7.5240 -7.5240 0.8528 2.3329 5.4334 5.5990 5.5990 7.5339 8.8166 9.0102 9.0102 10.6085 15.8983 16.4911 16.4911 20.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0321 -13.0296 -13.0296 -13.0051 -13.0051 -8.3235 -7.1509 -7.1509 0.3304 3.0956 4.8506 4.8506 6.6156 6.6156 8.4168 9.9289 9.9289 10.1869 15.2758 17.2534 17.2534 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0365 -13.0343 -13.0296 -13.0045 -13.0005 -7.9233 -7.4705 -7.1024 0.0271 3.0098 4.5333 4.8630 6.5815 7.2349 7.6720 10.0022 10.0347 10.3613 16.3425 16.6795 17.5834 19.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0416 -13.0344 -13.0344 -13.0022 -12.9978 -7.4891 -7.4119 -7.4119 -0.3854 3.1523 4.4697 4.4697 6.7425 6.9176 7.5498 10.1938 10.1938 10.6226 17.2300 17.2300 17.2810 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0405 -13.0405 -13.0405 -12.9977 -12.9977 -7.3540 -7.3540 -7.3540 -0.8861 4.0512 4.0512 4.0512 5.3666 7.5578 7.5578 10.6297 10.6297 10.6297 17.7810 17.7810 17.7810 19.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1290 ev ! total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 6.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73041849 Ry hartree contribution = 85.28368570 Ry xc contribution = -80.51616318 Ry ewald contribution = -211.82332049 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.61 -0.00000412 0.00000000 0.00000000 -0.61 0.00 0.00 0.00000000 -0.00000412 0.00000000 0.00 -0.61 0.00 0.00000000 0.00000000 -0.00000412 0.00 0.00 -0.61 kinetic stress (kbar) 18999.23 0.00 0.00 0.00 18999.23 0.00 0.00 0.00 18999.23 local stress (kbar) 4229.52 0.00 0.00 0.00 4229.52 0.00 0.00 0.00 4229.52 nonloc. stress (kbar) 5346.61 0.00 0.00 0.00 5346.61 0.00 0.00 0.00 5346.61 hartree stress (kbar) 13564.11 -0.00 0.00 -0.00 13564.11 -0.00 0.00 -0.00 13564.11 exc-cor stress (kbar) 6202.84 -0.00 -0.00 -0.00 6202.84 0.00 -0.00 0.00 6202.84 corecor stress (kbar) -14653.07 0.00 0.00 0.00 -14653.07 -0.00 0.00 -0.00 -14653.07 ewald stress (kbar) -33689.85 -0.00 -0.00 -0.00 -33689.85 -0.00 -0.00 -0.00 -33689.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -313.7862164653 Ry new trust radius = 0.0003613030 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 308.21015 a.u.^3 ( 45.67203 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787256076 1.787256076 1.787256076 O 1.787256076 1.787256076 0.000000000 O 1.787256076 0.000000000 1.787256076 O 0.000000000 1.787256076 1.787256076 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 35.98889, renormalised to 36.00000 total cpu time spent up to now is 67.9 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.1 secs total energy = -313.78620460 Ry Harris-Foulkes estimate = -313.81815522 Ry estimated scf accuracy < 0.00000684 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.0 secs total energy = -313.78621608 Ry Harris-Foulkes estimate = -313.78622311 Ry estimated scf accuracy < 0.00001855 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs total energy = -313.78621704 Ry Harris-Foulkes estimate = -313.78621769 Ry estimated scf accuracy < 0.00000249 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 80.6 secs total energy = -313.78621655 Ry Harris-Foulkes estimate = -313.78621711 Ry estimated scf accuracy < 0.00000135 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.3 total cpu time spent up to now is 83.3 secs total energy = -313.78621650 Ry Harris-Foulkes estimate = -313.78621665 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.2 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-11, avg # of iterations = 1.0 total cpu time spent up to now is 88.9 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 6.4E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.8 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 3.9E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 9.1E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 2.0 total cpu time spent up to now is 97.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0036 -13.0036 -13.0036 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4657 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5001 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0029 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5001 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3757 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5001 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0110 -13.0087 -12.9974 -8.4577 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9930 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5220 7.5220 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5001 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0618 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5001-0.5001 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6134 15.9046 16.4978 16.4978 20.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0988 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0362 -13.0289 -13.0289 -12.9967 -12.9923 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5001-0.5001-0.5001 ( 2440 PWs) bands (ev): -13.0351 -13.0351 -13.0351 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1379 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 9.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69735853 Ry hartree contribution = 85.27359646 Ry xc contribution = -80.51733838 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000144 0.00000000 0.00000000 0.21 0.00 0.00 0.00000000 0.00000144 0.00000000 0.00 0.21 0.00 0.00000000 0.00000000 0.00000144 0.00 0.00 0.21 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 0.00 0.00 0.00 4235.83 0.00 0.00 0.00 4235.83 nonloc. stress (kbar) 5348.41 0.00 0.00 0.00 5348.41 0.00 0.00 0.00 5348.41 hartree stress (kbar) 13566.69 -0.00 0.00 -0.00 13566.69 -0.00 0.00 -0.00 13566.69 exc-cor stress (kbar) 6204.60 -0.00 0.00 -0.00 6204.60 -0.00 0.00 -0.00 6204.60 corecor stress (kbar) -14657.62 0.00 0.00 0.00 -14657.62 0.00 0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 0.00 -0.00 0.00 -33703.72 0.00 -0.00 0.00 -33703.72 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 = -313.7862165727 Ry Begin final coordinates new unit-cell volume = 308.21015 a.u.^3 ( 45.67203 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787256076 1.787256076 1.787256076 O 1.787256076 1.787256076 0.000000000 O 1.787256076 0.000000000 1.787256076 O 0.000000000 1.787256076 1.787256076 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 2185 877 261 76693 19381 3239 bravais-lattice index = 0 lattice parameter (alat) = 6.7555 a.u. unit-cell volume = 308.2102 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.755544 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) = ( 0.999897 0.000000 0.000000 ) a(2) = ( 0.000000 0.999897 0.000000 ) a(3) = ( 0.000000 0.000000 0.999897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000103 0.000000 0.000000 ) b(2) = ( 0.000000 1.000103 0.000000 ) b(3) = ( 0.000000 0.000000 1.000103 ) PseudoPot. # 1 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4999486 0.4999486 0.4999486 ) 3 O tau( 3) = ( 0.4999486 0.4999486 0.0000000 ) 4 O tau( 4) = ( 0.4999486 0.0000000 0.4999486 ) 5 O tau( 5) = ( 0.0000000 0.4999486 0.4999486 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 0.1666838), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333676), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000514), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666838 0.1666838), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666838 0.3333676), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666838 -0.5000514), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333676 0.3333676), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333676 -0.5000514), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000514 -0.5000514), wk = 0.0277778 k( 11) = ( 0.1666838 0.1666838 0.1666838), wk = 0.0740741 k( 12) = ( 0.1666838 0.1666838 0.3333676), wk = 0.2222222 k( 13) = ( 0.1666838 0.1666838 -0.5000514), wk = 0.1111111 k( 14) = ( 0.1666838 0.3333676 0.3333676), wk = 0.2222222 k( 15) = ( 0.1666838 0.3333676 -0.5000514), wk = 0.2222222 k( 16) = ( 0.1666838 -0.5000514 -0.5000514), wk = 0.0555556 k( 17) = ( 0.3333676 0.3333676 0.3333676), wk = 0.0740741 k( 18) = ( 0.3333676 0.3333676 -0.5000514), wk = 0.1111111 k( 19) = ( 0.3333676 -0.5000514 -0.5000514), wk = 0.0555556 k( 20) = ( -0.5000514 -0.5000514 -0.5000514), 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 126.4 secs per-process dynamical memory: 47.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 total cpu time spent up to now is 129.8 secs total energy = -313.33424026 Ry Harris-Foulkes estimate = -314.09155747 Ry estimated scf accuracy < 1.00710697 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.5 total cpu time spent up to now is 132.7 secs total energy = -313.53979778 Ry Harris-Foulkes estimate = -314.09262648 Ry estimated scf accuracy < 1.15514551 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 135.5 secs total energy = -313.78415138 Ry Harris-Foulkes estimate = -313.78822668 Ry estimated scf accuracy < 0.00857349 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.1 total cpu time spent up to now is 138.3 secs total energy = -313.78620342 Ry Harris-Foulkes estimate = -313.78632759 Ry estimated scf accuracy < 0.00039431 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 141.0 secs total energy = -313.78620716 Ry Harris-Foulkes estimate = -313.78625390 Ry estimated scf accuracy < 0.00008719 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -313.78621540 Ry Harris-Foulkes estimate = -313.78621769 Ry estimated scf accuracy < 0.00000367 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 146.6 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621666 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 149.3 secs total energy = -313.78621656 Ry Harris-Foulkes estimate = -313.78621659 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 152.1 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-13, avg # of iterations = 3.6 total cpu time spent up to now is 155.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0033 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4658 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0030 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5001 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5001 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3758 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0089 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5001 ( 2412 PWs) bands (ev): -13.0329 -13.0121 -13.0109 -13.0087 -12.9974 -8.4576 -7.6354 -6.9284 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9929 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5220 7.5220 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5001 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0149 -13.0142 -13.0086 -13.0007 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5001-0.5001 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6134 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0988 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0361 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5001-0.5001-0.5001 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1378 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 5.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69735304 Ry hartree contribution = 85.27358822 Ry xc contribution = -80.51733562 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.20 0.00000135 0.00000000 0.00000000 0.20 0.00 0.00 0.00000000 0.00000135 0.00000000 0.00 0.20 0.00 0.00000000 0.00000000 0.00000135 0.00 0.00 0.20 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 0.00 0.00 0.00 4235.83 0.00 0.00 0.00 4235.83 nonloc. stress (kbar) 5348.40 0.00 0.00 0.00 5348.40 0.00 0.00 0.00 5348.40 hartree stress (kbar) 13566.69 0.00 -0.00 0.00 13566.69 -0.00 -0.00 -0.00 13566.69 exc-cor stress (kbar) 6204.60 -0.00 0.00 -0.00 6204.60 0.00 0.00 0.00 6204.60 corecor stress (kbar) -14657.62 0.00 0.00 0.00 -14657.62 0.00 0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 0.00 -0.00 0.00 -33703.72 0.00 -0.00 0.00 -33703.72 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 : 11.36s CPU 11.49s WALL ( 2 calls) electrons : 82.22s CPU 83.26s WALL ( 3 calls) update_pot : 7.28s CPU 7.33s WALL ( 1 calls) forces : 18.47s CPU 18.57s WALL ( 3 calls) stress : 44.43s CPU 44.74s WALL ( 3 calls) Called by init_run: wfcinit : 0.35s CPU 0.36s WALL ( 2 calls) potinit : 1.86s CPU 1.89s WALL ( 2 calls) Called by electrons: c_bands : 13.98s CPU 14.18s WALL ( 30 calls) sum_band : 28.47s CPU 28.77s WALL ( 30 calls) v_of_rho : 3.98s CPU 4.11s WALL ( 32 calls) v_h : 0.25s CPU 0.24s WALL ( 32 calls) v_xc : 4.37s CPU 4.52s WALL ( 38 calls) newd : 38.33s CPU 38.65s WALL ( 32 calls) mix_rho : 0.54s CPU 0.55s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.42s WALL ( 204 calls) cegterg : 12.60s CPU 12.72s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 90 calls) addusdens : 24.43s CPU 24.71s WALL ( 30 calls) Called by *egterg: h_psi : 10.54s CPU 10.64s WALL ( 301 calls) s_psi : 0.63s CPU 0.58s WALL ( 301 calls) g_psi : 0.06s CPU 0.09s WALL ( 205 calls) cdiaghg : 0.21s CPU 0.24s WALL ( 289 calls) cegterg:over : 0.42s CPU 0.43s WALL ( 205 calls) cegterg:upda : 0.37s CPU 0.32s WALL ( 205 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 93 calls) Called by h_psi: h_psi:vloc : 9.34s CPU 9.47s WALL ( 301 calls) h_psi:vnl : 1.14s CPU 1.13s WALL ( 301 calls) add_vuspsi : 0.62s CPU 0.59s WALL ( 301 calls) General routines calbec : 0.73s CPU 0.78s WALL ( 409 calls) fft : 2.80s CPU 2.88s WALL ( 580 calls) ffts : 0.06s CPU 0.07s WALL ( 62 calls) fftw : 9.49s CPU 9.51s WALL ( 12494 calls) interpolate : 0.48s CPU 0.48s WALL ( 62 calls) Parallel routines fft_scatter : 1.11s CPU 1.14s WALL ( 13136 calls) PWSCF : 2m45.39s CPU 2m48.75s WALL This run was terminated on: 18:55: 1 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915777 resources: utime ~1337s, stime ~9s, Rss ~121632, inblocks ~190332, outblocks ~134131 ; . 19 1/data-file.xml 1c8607189ddefc796e9b413ad8105ea4 c8e4baeda97cef9413250916eee1738e352d3a92 ? output ;
T T F F None free 6.755544070246936E+000 6.755544070246936E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027708706E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027708706E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027708706E+000 1.000102895347532E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000102895347532E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000102895347532E+000 5 3 Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2469 F 76693 19381 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 25 22 3.600000000000000E+001 4.460570148978922E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666838158912553E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333676317825106E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000514476737659E-001 2.777777777777777E-002 0.000000000000000E+000 1.666838158912553E-001 1.666838158912553E-001 1.111111111111111E-001 0.000000000000000E+000 1.666838158912553E-001 3.333676317825106E-001 2.222222222222222E-001 0.000000000000000E+000 1.666838158912553E-001 -5.000514476737659E-001 1.111111111111111E-001 0.000000000000000E+000 3.333676317825106E-001 3.333676317825106E-001 1.111111111111111E-001 0.000000000000000E+000 3.333676317825106E-001 -5.000514476737659E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000514476737659E-001 -5.000514476737659E-001 2.777777777777777E-002 1.666838158912553E-001 1.666838158912553E-001 1.666838158912553E-001 7.407407407407406E-002 1.666838158912553E-001 1.666838158912553E-001 3.333676317825106E-001 2.222222222222222E-001 1.666838158912553E-001 1.666838158912553E-001 -5.000514476737659E-001 1.111111111111111E-001 1.666838158912553E-001 3.333676317825106E-001 3.333676317825106E-001 2.222222222222222E-001 1.666838158912553E-001 3.333676317825106E-001 -5.000514476737659E-001 2.222222222222222E-001 1.666838158912553E-001 -5.000514476737659E-001 -5.000514476737659E-001 5.555555555555554E-002 3.333676317825106E-001 3.333676317825106E-001 3.333676317825106E-001 7.407407407407406E-002 3.333676317825106E-001 3.333676317825106E-001 -5.000514476737659E-001 1.111111111111111E-001 3.333676317825106E-001 -5.000514476737659E-001 -5.000514476737659E-001 5.555555555555554E-002 -5.000514476737659E-001 -5.000514476737659E-001 -5.000514476737659E-001 9.259259259259257E-003 2469 2469 2425 2420 2416 2420 2414 2424 2398 2412 2408 2394 2418 2428 2424 2416 2432 2419 2400 2408 2440
; . 20 2/ . . ? ? . . 21 2/.aiida/ . . ? input . . 22 2/.aiida/calcinfo.json 861aa4cdba2d8f6a96024783532afee6 e75f62018188b72352d8a81b6075d5b7ee1ca24d ? 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/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/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/si_pbesol_v1.uspp.F.UPF", "./pseudo/si_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": "e8512262-1504-4656-a0b1-8534bcd01a3c"}' . 23 2/.aiida/job_tmpl.json a548106b5a9521f37ee609395c182c2a cae9baadc5403e9f729b1bb3daff3b2d7c32235e ? 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-35005", "stdin_name": null}' . 24 2/_aiidasubmit.sh 62c4beab947f04d236e21297ff1cce76 b7aaf35ab662511c6e2ab4f37099868268ffc303 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35005" #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 be846df8a0945c20fd76543e4d79fe18 063dd1e1ec06fecfe12f664dc989dc4282fea4c8 ? 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 Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ge 0.0000000000 0.0000000000 0.0000000000 Si 1.7872560765 1.7872560765 1.7872560765 O 1.7872560765 1.7872560765 0.0000000000 O 1.7872560765 0.0000000000 1.7872560765 O 0.0000000000 1.7872560765 1.7872560765 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.5745121529 0.0000000000 0.0000000000 0.0000000000 3.5745121529 0.0000000000 0.0000000000 0.0000000000 3.5745121529 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out f862bf6f6410bb86f8c623bd986329d1 535319988dfe87ba20a8e2d13332197bfad8057d ? 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 2185 877 261 76693 19381 3239 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9703 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.3932 (a.u.) for type 2 new r_m : 0.2062 (alat units) 1.3932 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 6.7548 a.u. unit-cell volume = 308.2102 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.754849 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Starting magnetic structure atomic species magnetization Ge 0.500 O 0.500 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.59 Mb ( 76693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 65.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.5925 magn: 1.7640 constr: 0.0000 atom: 2 charge: 0.6876 magn: -0.0079 constr: 0.0000 atom: 3 charge: 5.2164 magn: 0.8452 constr: 0.0000 atom: 4 charge: 5.2164 magn: 0.8452 constr: 0.0000 atom: 5 charge: 5.2164 magn: 0.8452 constr: 0.0000 total cpu time spent up to now is 13.7 secs total energy = -313.23623901 Ry Harris-Foulkes estimate = -312.60779013 Ry estimated scf accuracy < 3.22336240 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.50 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.8284 magn: 0.8712 constr: 0.0000 atom: 2 charge: 0.7453 magn: -0.0242 constr: 0.0000 atom: 3 charge: 4.9065 magn: 0.4876 constr: 0.0000 atom: 4 charge: 4.9065 magn: 0.4876 constr: 0.0000 atom: 5 charge: 4.9065 magn: 0.4876 constr: 0.0000 total cpu time spent up to now is 18.0 secs total energy = -313.37349432 Ry Harris-Foulkes estimate = -313.89341823 Ry estimated scf accuracy < 1.19872923 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7216 magn: -0.0530 constr: 0.0000 atom: 2 charge: 0.7079 magn: -0.0323 constr: 0.0000 atom: 3 charge: 5.0343 magn: 0.0763 constr: 0.0000 atom: 4 charge: 5.0343 magn: 0.0763 constr: 0.0000 atom: 5 charge: 5.0343 magn: 0.0763 constr: 0.0000 total cpu time spent up to now is 22.3 secs total energy = -313.73364662 Ry Harris-Foulkes estimate = -313.82514501 Ry estimated scf accuracy < 0.34134977 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-04, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 11.7070 magn: -0.0213 constr: 0.0000 atom: 2 charge: 0.7018 magn: -0.0102 constr: 0.0000 atom: 3 charge: 5.0412 magn: 0.0277 constr: 0.0000 atom: 4 charge: 5.0412 magn: 0.0277 constr: 0.0000 atom: 5 charge: 5.0412 magn: 0.0277 constr: 0.0000 total cpu time spent up to now is 26.5 secs total energy = -313.78515146 Ry Harris-Foulkes estimate = -313.78446164 Ry estimated scf accuracy < 0.00135705 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 3.4 Magnetic moment per site: atom: 1 charge: 11.7033 magn: -0.0003 constr: 0.0000 atom: 2 charge: 0.7058 magn: 0.0007 constr: 0.0000 atom: 3 charge: 5.0390 magn: 0.0014 constr: 0.0000 atom: 4 charge: 5.0390 magn: 0.0014 constr: 0.0000 atom: 5 charge: 5.0390 magn: 0.0014 constr: 0.0000 total cpu time spent up to now is 31.0 secs total energy = -313.78612912 Ry Harris-Foulkes estimate = -313.78606039 Ry estimated scf accuracy < 0.00025285 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-07, avg # of iterations = 2.3 Magnetic moment per site: atom: 1 charge: 11.7061 magn: -0.0010 constr: 0.0000 atom: 2 charge: 0.7059 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.0384 magn: 0.0018 constr: 0.0000 atom: 4 charge: 5.0384 magn: 0.0018 constr: 0.0000 atom: 5 charge: 5.0384 magn: 0.0018 constr: 0.0000 total cpu time spent up to now is 35.4 secs total energy = -313.78621308 Ry Harris-Foulkes estimate = -313.78622628 Ry estimated scf accuracy < 0.00003365 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7071 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 39.5 secs total energy = -313.78621569 Ry Harris-Foulkes estimate = -313.78621638 Ry estimated scf accuracy < 0.00000420 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7074 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0379 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 43.8 secs total energy = -313.78621652 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000014 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 = 3.76E-10, avg # of iterations = 2.9 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 48.1 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 3.2E-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 = 8.98E-12, avg # of iterations = 2.7 Magnetic moment per site: atom: 1 charge: 11.7074 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 52.5 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-13, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 56.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4657 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3757 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0109 -13.0087 -12.9974 -8.4577 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9929 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6133 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0989 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0361 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4658 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3757 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0109 -13.0087 -12.9974 -8.4577 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9929 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0149 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5806 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6133 15.9046 16.4978 16.4978 20.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0989 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0361 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1378 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 1.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69736770 Ry hartree contribution = 85.27360868 Ry xc contribution = -80.51734143 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000144 0.00000000 0.00000000 0.21 0.00 0.00 0.00000000 0.00000144 0.00000000 0.00 0.21 0.00 0.00000000 0.00000000 0.00000144 0.00 0.00 0.21 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 -0.00 0.00 -0.00 4235.83 0.00 0.00 0.00 4235.83 nonloc. stress (kbar) 5348.41 0.00 0.00 0.00 5348.41 0.00 0.00 0.00 5348.41 hartree stress (kbar) 13566.69 0.00 -0.00 0.00 13566.69 0.00 -0.00 0.00 13566.69 exc-cor stress (kbar) 6204.60 0.00 -0.00 0.00 6204.60 0.00 -0.00 0.00 6204.60 corecor stress (kbar) -14657.62 0.00 0.00 0.00 -14657.62 0.00 0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 -0.00 0.00 -0.00 -33703.72 -0.00 0.00 -0.00 -33703.72 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 = -313.7862165726 Ry Begin final coordinates new unit-cell volume = 308.21015 a.u.^3 ( 45.67203 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787256077 1.787256077 1.787256077 O 1.787256077 1.787256077 0.000000000 O 1.787256077 0.000000000 1.787256077 O 0.000000000 1.787256077 1.787256077 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 2185 877 261 76693 19381 3239 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 6.7548 a.u. unit-cell volume = 308.2102 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.754849 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Starting magnetic structure atomic species magnetization Ge 0.500 O 0.500 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 95.1 secs per-process dynamical memory: 60.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 Magnetic moment per site: atom: 1 charge: 11.5928 magn: 1.7640 constr: 0.0000 atom: 2 charge: 0.6894 magn: -0.0081 constr: 0.0000 atom: 3 charge: 5.2144 magn: 0.8431 constr: 0.0000 atom: 4 charge: 5.2144 magn: 0.8431 constr: 0.0000 atom: 5 charge: 5.2144 magn: 0.8431 constr: 0.0000 total cpu time spent up to now is 100.4 secs total energy = -313.24822076 Ry Harris-Foulkes estimate = -312.61105868 Ry estimated scf accuracy < 3.22164004 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.47 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.8276 magn: 0.8639 constr: 0.0000 atom: 2 charge: 0.7455 magn: -0.0246 constr: 0.0000 atom: 3 charge: 4.9065 magn: 0.4831 constr: 0.0000 atom: 4 charge: 4.9065 magn: 0.4831 constr: 0.0000 atom: 5 charge: 4.9065 magn: 0.4831 constr: 0.0000 total cpu time spent up to now is 104.6 secs total energy = -313.38206947 Ry Harris-Foulkes estimate = -313.88821038 Ry estimated scf accuracy < 1.17151746 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7216 magn: -0.0509 constr: 0.0000 atom: 2 charge: 0.7074 magn: -0.0324 constr: 0.0000 atom: 3 charge: 5.0347 magn: 0.0766 constr: 0.0000 atom: 4 charge: 5.0347 magn: 0.0766 constr: 0.0000 atom: 5 charge: 5.0347 magn: 0.0766 constr: 0.0000 total cpu time spent up to now is 108.8 secs total energy = -313.73324386 Ry Harris-Foulkes estimate = -313.82673435 Ry estimated scf accuracy < 0.34205898 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-04, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 11.7059 magn: -0.0201 constr: 0.0000 atom: 2 charge: 0.7016 magn: -0.0090 constr: 0.0000 atom: 3 charge: 5.0416 magn: 0.0248 constr: 0.0000 atom: 4 charge: 5.0416 magn: 0.0248 constr: 0.0000 atom: 5 charge: 5.0416 magn: 0.0248 constr: 0.0000 total cpu time spent up to now is 113.0 secs total energy = -313.78525961 Ry Harris-Foulkes estimate = -313.78453865 Ry estimated scf accuracy < 0.00128810 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 11.7035 magn: -0.0009 constr: 0.0000 atom: 2 charge: 0.7056 magn: 0.0008 constr: 0.0000 atom: 3 charge: 5.0391 magn: 0.0011 constr: 0.0000 atom: 4 charge: 5.0391 magn: 0.0011 constr: 0.0000 atom: 5 charge: 5.0391 magn: 0.0011 constr: 0.0000 total cpu time spent up to now is 117.5 secs total energy = -313.78614228 Ry Harris-Foulkes estimate = -313.78610248 Ry estimated scf accuracy < 0.00026178 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7064 magn: -0.0012 constr: 0.0000 atom: 2 charge: 0.7058 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.0384 magn: 0.0017 constr: 0.0000 atom: 4 charge: 5.0384 magn: 0.0017 constr: 0.0000 atom: 5 charge: 5.0384 magn: 0.0017 constr: 0.0000 total cpu time spent up to now is 121.7 secs total energy = -313.78621279 Ry Harris-Foulkes estimate = -313.78622516 Ry estimated scf accuracy < 0.00003092 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7071 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0001 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0001 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 125.8 secs total energy = -313.78621581 Ry Harris-Foulkes estimate = -313.78621610 Ry estimated scf accuracy < 0.00000318 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 = 8.83E-09, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 11.7074 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0379 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 130.0 secs total energy = -313.78621653 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000013 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 = 3.47E-10, avg # of iterations = 2.4 Magnetic moment per site: atom: 1 charge: 11.7073 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 134.3 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 3.8E-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 = 1.05E-11, avg # of iterations = 2.7 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 138.7 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-12, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 142.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4657 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3758 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0110 -13.0087 -12.9974 -8.4576 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9930 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0618 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6133 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0988 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0362 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4658 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3758 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0110 -13.0087 -12.9974 -8.4576 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9930 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6134 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0989 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0362 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1378 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 2.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69735915 Ry hartree contribution = 85.27359682 Ry xc contribution = -80.51733811 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000141 0.00000000 0.00000000 0.21 0.00 0.00 0.00000000 0.00000141 0.00000000 0.00 0.21 0.00 0.00000000 0.00000000 0.00000141 0.00 0.00 0.21 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 0.00 0.00 0.00 4235.83 -0.00 0.00 -0.00 4235.83 nonloc. stress (kbar) 5348.41 0.00 0.00 0.00 5348.41 0.00 0.00 0.00 5348.41 hartree stress (kbar) 13566.69 -0.00 -0.00 -0.00 13566.69 0.00 -0.00 0.00 13566.69 exc-cor stress (kbar) 6204.60 0.00 -0.00 0.00 6204.60 -0.00 -0.00 -0.00 6204.60 corecor stress (kbar) -14657.62 0.00 -0.00 0.00 -14657.62 0.00 -0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 -0.00 0.00 -0.00 -33703.72 -0.00 0.00 -0.00 -33703.72 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 : 12.65s CPU 12.79s WALL ( 2 calls) electrons : 94.20s CPU 95.20s WALL ( 2 calls) forces : 15.28s CPU 15.35s WALL ( 2 calls) stress : 40.17s CPU 40.43s WALL ( 2 calls) Called by init_run: wfcinit : 0.68s CPU 0.70s WALL ( 2 calls) potinit : 2.10s CPU 2.13s WALL ( 2 calls) Called by electrons: c_bands : 18.40s CPU 18.58s WALL ( 22 calls) sum_band : 36.18s CPU 36.54s WALL ( 22 calls) v_of_rho : 6.93s CPU 7.05s WALL ( 24 calls) v_h : 0.22s CPU 0.22s WALL ( 24 calls) v_xc : 7.75s CPU 7.89s WALL ( 28 calls) newd : 34.42s CPU 34.67s WALL ( 24 calls) mix_rho : 0.85s CPU 0.86s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.56s WALL ( 250 calls) cegterg : 15.94s CPU 16.04s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 110 calls) addusdens : 31.45s CPU 31.76s WALL ( 22 calls) Called by *egterg: h_psi : 13.45s CPU 13.50s WALL ( 390 calls) s_psi : 0.72s CPU 0.74s WALL ( 390 calls) g_psi : 0.09s CPU 0.10s WALL ( 270 calls) cdiaghg : 0.32s CPU 0.33s WALL ( 380 calls) cegterg:over : 0.54s CPU 0.56s WALL ( 270 calls) cegterg:upda : 0.43s CPU 0.42s WALL ( 270 calls) cegterg:last : 0.23s CPU 0.22s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 11.92s CPU 12.00s WALL ( 390 calls) h_psi:vnl : 1.45s CPU 1.44s WALL ( 390 calls) add_vuspsi : 0.75s CPU 0.75s WALL ( 390 calls) General routines calbec : 1.01s CPU 0.97s WALL ( 520 calls) fft : 4.03s CPU 3.99s WALL ( 812 calls) ffts : 0.11s CPU 0.10s WALL ( 92 calls) fftw : 11.70s CPU 11.74s WALL ( 15472 calls) interpolate : 0.63s CPU 0.64s WALL ( 92 calls) Parallel routines fft_scatter : 1.41s CPU 1.47s WALL ( 16376 calls) PWSCF : 2m42.91s CPU 2m46.82s WALL This run was terminated on: 19: 4:16 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915895 resources: utime ~1322s, stime ~7s, Rss ~132564, inblocks ~200043, outblocks ~168005 ; . 29 2/data-file.xml bc20d125d9b59f8e4ad462067597485a 466879210150d956756768d340d047396c8382cb ? output ;
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{"array|energy_accuracy": [null], "array|energy_xc": [null], "array|lattic= e_vectors_relax": [null, null, null], "array|energy_threshold": [null], "ar= ray|energy_one_electron": [null], "array|energy_smearing": [null], "array|a= tomic_positions_relax": [null, null, null], "array|fermi_energy": [null], "= array|atomic_species_name": [null], "array|forces": [null, null, null], "ar= ray|scf_iterations": [null], "array|energy_ewald": [null], "array|absolute_= magnetization": [null], "array|energy_hartree": [null], "array|energy": [nu= ll], "array|total_magnetization": [null], "array|total_force": [null], "arr= ay|stress": [null, null, null]}, "4583": {"mesh": [null, null, null], "offs= et": [null, null, null]}}, "node_attributes": {"4120": {"array|kpoints": [2= 0, 3], "array|weights": [20], "pbc3": true, "pbc2": true, "pbc1": true, "ce= ll": [[3.57451215292977, 0.0, 0.0], [0.0, 3.57451215292977, 0.0], [0.0, 0.0= , 3.57451215292977]]}, "338": {"element": "Ge", "md5": "fec380f4ffed348597c= 5a652d2d7f7c2", "filename": "ge_pbesol_v1.uspp.F.UPF"}, "4266": {}, "4268":= {"array|kpoints": [20, 3], "array|weights": [20], "pbc3": true, "pbc2": tr= ue, "pbc1": true, "cell": [[3.5745121529, 0.0, 0.0], [0.0, 3.5745121529, 0.= 0], [0.0, 0.0, 3.5745121529]]}, "4247": {"CONTROL": {"calculation": "vc-rel= ax", "restart_mode": "from_scratch", "max_seconds": 1710, "wf_collect": tru= e}, "ELECTRONS": {"diagonalization": "david", "mixing_mode": "plain", "mixi= ng_beta": 0.7, "electron_maxstep": 50, "conv_thr": 1e-10}, "SYSTEM": {"nspi= n": 2, "ecutwfc": 60, "occupations": "smearing", "degauss": 0.02, "smearing= ": "gaussian", "starting_magnetization": [0.5, 0.5, 0.1], "ecutrho": 600}},= "4187": {"element": "O", "md5": "501638753501ef6325af9037351f7734", "filen= ame": "o_pbesol_v1.2.uspp.F.UPF"}, "1088": {"is_local": false, "append_text= ": "", "remote_exec_path": "/project/s337/espresso-svn-nicolas/bin/pw.x", "= prepend_text": "", "input_plugin": "quantumespresso.pw"}, "490": {"retrieve= _list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.= txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"459974\", \= "wallclock_time_seconds\": 340, \"title\": \"aiida-34210\", \"num_machines\= ": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiproc= s\": 8, \"allocated_machines_raw\": \"nid04018\", \"submission_time\": {\"d= ate\": \"2014-10-27T18:39:26.000000\", \"timezone\": null}, \"job_owner\": = \"mounet\", \"detailedJobinfo\": \"Detailed jobinfo obtained with command '= sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize= ,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,Ex= itCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVM= SizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,N= Tasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,S= tate,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsa= ble --jobs=3D459974'\\nReturn Code: 0\\n-----------------------------------= --------------------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|Ave= Pages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|E= lapsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxR= SSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|N= CPUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|Resv= CPU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UI= D|User|UserCPU|\\n8|ch3|1134|||||daint||00:45:36|2736|0:0|00:05:42|18:38:39= |18:45:08|0:0|31143|ch3|459974|aiida-34210||||||||||8|1|nid04018||36542|nor= mal|1|8|00:00:47|00:06:16|376|18:39:26|COMPLETED|18:38:39|00:00:00|00:00.16= 4|00:30:00|00:01.604|22892|mounet|00:01.440|\\n1|ch3|1134|00:00:00|0|8520K|= 77072K|daint||00:05:42|342||00:05:42|18:39:26|18:45:08|0:0|||459974.batch|b= atch|96540K|nid04018|0|192176K|nid04018|0|00:00:00|nid04018|0|1|1|nid04018|= 1||||1|INVALID|INVALID||18:39:26|COMPLETED|18:39:26|00:00:00|00:00.164||00:= 01.604|||00:01.440|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"459974\", \"R\",= \"None\", \"daint04\", \"mounet\", \"1\", \"8\", \"nid04018\", \"normal\",= \"30:00\", \"5:40\", \"2014-10-27T18:39:26\", \"aiida-34210\"], \"annotati= on\": \"None\", \"requested_wallclock_time_seconds\": 1800}", "job_id": "45= 9974", "scheduler_state": "DONE", "parser": "quantumespresso.basicpw", "max= _wallclock_seconds": 1800, "jobresource_params": {"num_machines": 1, "num_m= piprocs_per_machine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdi= r": "/scratch/daint/mounet/aiida_run/13/e0/b5bf-8daa-451d-97ba-2fd05e1ba862= ", "state": "FINISHED", "linkname_retrieved": "retrieved", "custom_schedule= r_commands": "#SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "sc= heduler_lastchecktime": "2014-10-27T17:46:05.469580"}, "2940": {"element": = "Si", "md5": "ef58ba74faed4df802eb8a9742fc00a8", "filename": "si_pbesol_v1.= uspp.F.UPF"}, "4305": {"retrieve_list": ["aiida.out", "./out/aiida.save/dat= a-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "last_jobin= fo": "{\"job_id\": \"460034\", \"wallclock_time_seconds\": 148, \"title\": = \"aiida-34688\", \"num_machines\": 1, \"job_state\": \"RUNNING\", \"queue_n= ame\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_raw\": \"nid04= 019\", \"submission_time\": {\"date\": \"2014-10-27T18:52:08.000000\", \"ti= mezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\": \"Detailed= jobinfo obtained with command 'sacct --format=3DAllocCPUS,Account,AssocID,= AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,Derived= ExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS,MaxRS= SNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,Mi= nCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCPUS,Res= erved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCPU,Timelimit,T= otalCPU,UID,User,UserCPU --parsable --jobs=3D460034'\\nReturn Code: 0\\n---= ----------------------------------------------------------\\nstdout:\\nAllo= cCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUT= ime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Group|JobI= D|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTas= k|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Partit= ion|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspended= |SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||00:= 23:12|1392|0:0|00:02:54|18:47:44|18:55:02|0:0|31143|ch3|460034|aiida-34688|= |||||||||8|1|nid04019||36542|normal|1|8|00:04:24|00:35:12|2112|18:52:08|COM= PLETED|18:47:44|00:00:00|00:00.148|00:30:00|00:01.640|22892|mounet|00:01.49= 2|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint||00:02:54|174||00:02:54|18:52= :08|18:55:02|0:0|||460034.batch|batch|89164K|nid04019|0|202228K|nid04019|0|= 00:00:00|nid04019|0|1|1|nid04019|1||||1|INVALID|INVALID||18:52:08|COMPLETED= |18:52:08|00:00:00|00:00.148||00:01.640|||00:01.492|\\n\\nstderr:\\n\\n\", = \"raw_data\": [\"460034\", \"R\", \"None\", \"daint04\", \"mounet\", \"1\",= \"8\", \"nid04019\", \"normal\", \"30:00\", \"2:28\", \"2014-10-27T18:52:0= 8\", \"aiida-34688\"], \"annotation\": \"None\", \"requested_wallclock_time= _seconds\": 1800}", "job_id": "460034", "scheduler_state": "DONE", "parser"= : "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresource_pa= rams": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpiprocs= _per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/46/3d= /834f-732e-414e-8634-ea23c741bf60", "state": "FINISHED", "linkname_retrieve= d": "retrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3", "r= etrieve_singlefile_list": [], "scheduler_lastchecktime": "2014-10-27T17:55:= 34.074555"}, "4122": {"array|energy_accuracy": [3], "array|energy_xc": [3],= "array|lattice_vectors_relax": [2, 3, 3], "array|energy_threshold": [3], "= array|energy_one_electron": [3], "array|energy_smearing": [3], "array|atomi= c_positions_relax": [2, 5, 3], "array|fermi_energy": [3], "array|atomic_spe= cies_name": [5], "array|forces": [3, 5, 3], "array|scf_iterations": [3], "a= rray|energy_ewald": [3], "array|stress": [3, 3, 3], "array|energy_hartree":= [3], "array|energy": [3], "array|total_force": [3]}, "4121": {"xml_warning= s": [], "monkhorst_pack_offset": [0, 0, 0], "non_colinear_calculation": fal= se, "symmetries": [{"symmetry_number": 0, "t_rev": "0"}, {"symmetry_number"= : 33, "t_rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetry_numb= er": 35, "t_rev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symmetry_n= umber": 37, "t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"symmetr= y_number": 39, "t_rev": "0"}, {"symmetry_number": 40, "t_rev": "0"}, {"symm= etry_number": 41, "t_rev": "0"}, {"symmetry_number": 42, "t_rev": "0"}, {"s= ymmetry_number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"}, = {"symmetry_number": 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev": "0"= }, {"symmetry_number": 47, "t_rev": "0"}, {"symmetry_number": 48, "t_rev": = "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"symmetry_number": 50, "t_rev= ": "0"}, {"symmetry_number": 51, "t_rev": "0"}, {"symmetry_number": 52, "t_= rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_number": 54, = "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}, {"symmetry_number": 3= 2, "t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_number"= : 34, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry_numb= er": 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symmetry_n= umber": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"symmetr= y_number": 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, {"symm= etry_number": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"s= ymmetry_number": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": "0"}, = {"symmetry_number": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0"= }, {"symmetry_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev": = "0"}, {"symmetry_number": 50, "t_rev": "0"}, {"symmetry_number": 51, "t_rev= ": "0"}, {"symmetry_number": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_= rev": "0"}, {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_number": 55, = "t_rev": "0"}], "format_version": "1.4.0", "number_of_atoms": 5, "energy_ha= rtree_units": "eV", "energy": -4269.27853029964, "rho_cutoff_units": "eV", = "energy_hartree": 1160.20615363149, "inversion_symmetry": true, "has_electr= ic_field": false, "magnetization_angle2": [0.0, 0.0, 0.0], "homo": 12.13782= 84732165, "number_of_atomic_wfc": 25, "number_of_bands": 22, "fixed_occupat= ions": false, "monkhorst_pack_grid": [6, 6, 6], "energy_ewald_units": "eV",= "spin_orbit_domag": false, "wfc_cutoff_units": "eV", "fft_grid": [54, 54, = 54], "fermi_energy": 12.1378284732165, "lsda": false, "wall_time": " 2m= 48.75s ", "magnetization_angle1": [0.0, 0.0, 0.0], "pp_check_flag": true, "= energy_ewald": -2882.29934357516, "ethr": [], "no_time_rev_operations": fal= se, "energy_accuracy_units": "eV", "smearing_method": true, "number_of_symm= etries": 48, "number_of_species": 3, "number_of_bravais_symmetries": 48, "p= arser_info": "AiiDA QE Parser v0.1", "k_points_units": "2 pi / Angstrom", "= smooth_fft_grid": [36, 36, 36], "homo_units": "eV", "energy_smearing_units"= : "eV", "constraint_mag": 0, "fermi_energy_units": "eV", "warnings": [], "d= o_not_use_time_reversal": false, "rho_cutoff": 8163.41503518, "pointgroup_s= choenflies": "O_h", "energy_threshold": 6.91e-13, "pointgroup_international= ": "m-3m", "lda_plus_u_calculation": false, "scf_iterations": 10, "beta_rea= l_space": false, "charge_density": "./charge-density.dat", "dft_exchange_co= rrelation": "SLA PW PSX PSC", "parser_warnings": [], "wall_time_seconds= ": 168.75, "number_of_k_points": 20, "has_dipole_correction": false, "start= ing_magnetization": [0.0, 0.0, 0.0], "symmetries_units": "crystal", "volume= ": 45.6720319559918, "forces_units": "ev / angstrom", "stress": [[0.0198591= 822925104, 0.0, 0.0], [0.0, 0.0198591822925104, 0.0], [0.0, 0.0, 0.01985918= 22925104]], "spin_orbit_calculation": false, "creator_name": "pwscf", "ener= gy_one_electron_units": "eV", "wfc_cutoff": 816.341503518, "tetrahedron_met= hod": false, "time_reversal_flag": true, "stress_units": "GPascal", "energy= _one_electron": -1451.69129336774, "format_name": "qexml", "total_force_uni= ts": "ev / angstrom", "energy_xc": -1095.49404698824, "energy_smearing": 0.= 0, "q_real_space": false, "energy_units": "eV", "total_force": 0.0, "number= _of_spin_components": 1, "energy_accuracy": 7.619187366168e-11, "lkpoint_di= r": true, "number_of_electrons": 36.0, "energy_xc_units": "eV", "creator_ve= rsion": "5.1"}, "1839": {}, "2269": {"mesh": [6, 6, 6], "offset": [0.0, 0.0= , 0.0]}, "4269": {"kinds": [{"symbols": ["Ge"], "weights": [1.0], "mass": 7= 2.64, "name": "Ge"}, {"symbols": ["Si"], "mass": 28.0855, "weights": [1.0],= "name": "Si"}, {"symbols": ["O"], "mass": 15.9994, "weights": [1.0], "name= ": "O"}], "pbc3": true, "pbc2": true, "pbc1": true, "sites": [{"position": = [0.0, 0.0, 0.0], "kind_name": "Ge"}, {"position": [1.7872560765, 1.78725607= 65, 1.7872560765], "kind_name": "Si"}, {"position": [1.7872560765, 1.787256= 0765, 0.0], "kind_name": "O"}, {"position": [1.7872560765, 0.0, 1.787256076= 5], "kind_name": "O"}, {"position": [0.0, 1.7872560765, 1.7872560765], "kin= d_name": "O"}], "cell": [[3.5745121529, 0.0, 0.0], [0.0, 3.5745121529, 0.0]= , [0.0, 0.0, 3.5745121529]]}, "2266": {"cmdline": ["-nk", "8"]}, "3858": {"= mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "3859": {"cmdline": ["-nk", "= 8"]}, "632": {"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"= : 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'{"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-34210", "stdin_name": null}' . 54 aiida/nodes/13/e0/b5bf-8daa-451d-97ba-2fd05e1ba862/raw_input/_aiidasubmit.sh 0a222a45df244ff2b2cb072d31c9f289 273cd99e110d48b41188355bdc41b95959f57ec6 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34210" #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' ; . 55 aiida/nodes/13/e0/b5bf-8daa-451d-97ba-2fd05e1ba862/raw_input/aiida.in 69e2b1fa7159fa8a4f9f496e84fa135d a2761677da8089c155e31bc7414c744d627d70a6 ? ? ;&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 Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS 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1.11212790142E+00 8.11138738609E-01 5.30489731627E-01 2.87425142044E-01 1.02150776948E-01 -1.92975932271E-03 -9.09145676024E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 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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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 83 aiida/nodes/24/ . . ? ? . . 84 aiida/nodes/24/01/ . . ? ? . . 85 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 86 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 87 aiida/nodes/2e/ . . ? ? . . 88 aiida/nodes/2e/86/ . . ? ? . . 89 aiida/nodes/2e/86/2055-803d-4b15-9398-07e854b57dc2/ . . ? ? . . 90 aiida/nodes/2e/86/2055-803d-4b15-9398-07e854b57dc2/path/ . . ? ? . . 91 aiida/nodes/2e/86/2055-803d-4b15-9398-07e854b57dc2/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 92 aiida/nodes/2e/86/2055-803d-4b15-9398-07e854b57dc2/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 93 aiida/nodes/2e/86/2055-803d-4b15-9398-07e854b57dc2/path/aiida.out f5349a97d5fac035e42713b4a84f3a05 93d79028bc51742326e77d4a90324a02dd04d287 ? ? ; 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 2185 877 261 76693 19381 3239 bravais-lattice index = 0 lattice parameter (alat) = 6.7555 a.u. unit-cell volume = 308.3053 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.755544 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.59 Mb ( 76693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 50.4 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 11.5 secs total energy = -313.32717834 Ry Harris-Foulkes estimate = -314.08882022 Ry estimated scf accuracy < 1.01270840 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.5 total cpu time spent up to now is 14.3 secs total energy = -313.53645487 Ry Harris-Foulkes estimate = -314.09593845 Ry estimated scf accuracy < 1.17109537 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -313.78402208 Ry Harris-Foulkes estimate = -313.78813545 Ry estimated scf accuracy < 0.00861201 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.6 total cpu time spent up to now is 19.9 secs total energy = -313.78619750 Ry Harris-Foulkes estimate = -313.78631766 Ry estimated scf accuracy < 0.00039916 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -313.78620728 Ry Harris-Foulkes estimate = -313.78625410 Ry estimated scf accuracy < 0.00008950 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.3 secs total energy = -313.78621460 Ry Harris-Foulkes estimate = -313.78621795 Ry estimated scf accuracy < 0.00000510 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.4 total cpu time spent up to now is 28.1 secs total energy = -313.78621640 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-10, avg # of iterations = 2.2 total cpu time spent up to now is 30.9 secs total energy = -313.78621646 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-12, avg # of iterations = 3.4 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0320 -13.0320 -13.0091 -13.0091 -13.0091 -10.2796 -6.2228 -6.2228 2.8762 2.8762 2.8762 5.3671 8.7941 8.7941 8.7941 9.0323 9.0323 9.0323 14.6762 18.1672 18.1672 18.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0300 -13.0272 -13.0111 -13.0111 -13.0089 -10.0922 -6.5285 -6.2112 2.7871 3.0400 3.0400 5.4863 8.4851 8.4851 8.8341 8.8438 9.0025 9.0025 15.4561 16.7906 17.6648 17.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0265 -13.0183 -13.0152 -13.0152 -13.0086 -9.5882 -7.2671 -6.1877 2.9464 3.4340 3.4340 4.9408 7.6670 7.6670 8.4683 9.1284 9.1284 9.8552 14.7074 16.9683 16.9683 17.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0247 -13.0173 -13.0173 -13.0141 -13.0084 -9.1633 -7.8077 -6.1759 3.3154 3.6851 3.6851 4.2913 7.2153 7.2153 8.2981 9.2026 9.2026 10.9681 13.3566 16.6820 16.6820 18.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0273 -13.0239 -13.0143 -13.0110 -13.0108 -9.9062 -6.6246 -6.3666 2.2620 3.1987 3.8269 5.1091 8.0531 8.4999 8.5270 8.6789 9.2589 9.3356 16.0185 16.2623 17.1680 17.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0241 -13.0206 -13.0152 -13.0150 -13.0106 -9.4056 -7.2386 -6.3909 2.2425 3.5791 3.8985 4.8913 7.3319 7.7799 8.5405 8.7703 9.2718 10.1972 14.8654 16.4990 16.7087 17.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2424 PWs) bands (ev): -13.0245 -13.0218 -13.0170 -13.0109 -13.0104 -8.9774 -7.7529 -6.3757 2.7686 2.9887 3.8198 5.3719 6.7984 7.3461 8.6588 8.8629 9.1833 10.7847 14.1230 16.1867 16.4860 18.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0329 -13.0191 -13.0145 -13.0144 -13.0072 -8.9115 -7.2916 -6.8264 1.8832 3.0592 3.9235 5.7348 7.1497 7.9044 7.9947 8.0671 10.0129 10.3803 15.1974 15.6578 16.4283 18.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0384 -13.0176 -13.0165 -13.0142 -13.0029 -8.4604 -7.6385 -6.9320 2.0626 2.3528 4.1380 6.4077 6.7004 7.6351 7.8431 8.1677 10.2052 10.3470 15.2629 15.5056 16.2554 19.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0451 -13.0162 -13.0162 -13.0160 -12.9985 -7.8389 -7.5785 -7.5785 1.8416 2.0504 4.3344 6.7755 6.7755 7.5260 7.7968 7.7968 10.0723 10.6015 14.8195 16.2007 16.2007 21.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0228 -13.0228 -13.0150 -13.0133 -13.0133 -9.7227 -6.5991 -6.5991 1.8072 3.9611 3.9611 4.7114 7.5183 7.5183 9.1826 9.1826 9.3928 9.4254 15.2537 16.4870 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0219 -13.0216 -13.0177 -13.0153 -13.0116 -9.2286 -7.2066 -6.5473 1.6700 3.6150 4.3244 5.0743 6.4249 7.4906 8.7928 9.3462 9.4929 10.1514 14.4709 16.3764 17.1424 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0252 -13.0228 -13.0182 -13.0141 -13.0081 -8.8004 -7.6981 -6.5210 1.9134 2.8998 4.6343 5.6066 5.8509 7.6424 8.3752 9.4145 9.4627 10.3442 14.6632 15.5743 17.0549 18.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0323 -13.0205 -13.0198 -13.0142 -13.0063 -8.7508 -7.2455 -6.8964 1.1890 2.9884 4.8974 5.4908 6.0435 6.9405 9.1640 9.2103 9.7555 10.0455 14.6521 16.6787 16.7926 18.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0375 -13.0228 -13.0196 -13.0130 -13.0022 -8.3125 -7.5837 -6.9592 1.1172 2.5595 5.1990 5.5039 5.8701 7.2111 8.8883 9.2810 9.3680 10.2403 15.5603 15.8441 16.9184 19.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0441 -13.0224 -13.0224 -13.0115 -12.9984 -7.7300 -7.5240 -7.5240 0.8528 2.3329 5.4334 5.5990 5.5990 7.5339 8.8166 9.0102 9.0102 10.6085 15.8983 16.4911 16.4911 20.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0321 -13.0296 -13.0296 -13.0051 -13.0051 -8.3235 -7.1509 -7.1509 0.3304 3.0956 4.8506 4.8506 6.6156 6.6156 8.4168 9.9289 9.9289 10.1869 15.2758 17.2534 17.2534 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0365 -13.0343 -13.0296 -13.0045 -13.0005 -7.9233 -7.4705 -7.1024 0.0271 3.0098 4.5333 4.8630 6.5815 7.2349 7.6720 10.0022 10.0347 10.3613 16.3425 16.6795 17.5834 19.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0416 -13.0344 -13.0344 -13.0022 -12.9978 -7.4891 -7.4119 -7.4119 -0.3854 3.1523 4.4697 4.4697 6.7425 6.9176 7.5498 10.1938 10.1938 10.6226 17.2300 17.2300 17.2810 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0405 -13.0405 -13.0405 -12.9977 -12.9977 -7.3540 -7.3540 -7.3540 -0.8861 4.0512 4.0512 4.0512 5.3666 7.5578 7.5578 10.6297 10.6297 10.6297 17.7810 17.7810 17.7810 19.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1290 ev ! total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 6.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73041849 Ry hartree contribution = 85.28368570 Ry xc contribution = -80.51616318 Ry ewald contribution = -211.82332049 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.61 -0.00000412 0.00000000 0.00000000 -0.61 0.00 0.00 0.00000000 -0.00000412 0.00000000 0.00 -0.61 0.00 0.00000000 0.00000000 -0.00000412 0.00 0.00 -0.61 kinetic stress (kbar) 18999.23 0.00 0.00 0.00 18999.23 0.00 0.00 0.00 18999.23 local stress (kbar) 4229.52 0.00 0.00 0.00 4229.52 0.00 0.00 0.00 4229.52 nonloc. stress (kbar) 5346.61 0.00 0.00 0.00 5346.61 0.00 0.00 0.00 5346.61 hartree stress (kbar) 13564.11 -0.00 0.00 -0.00 13564.11 -0.00 0.00 -0.00 13564.11 exc-cor stress (kbar) 6202.84 -0.00 -0.00 -0.00 6202.84 0.00 -0.00 0.00 6202.84 corecor stress (kbar) -14653.07 0.00 0.00 0.00 -14653.07 -0.00 0.00 -0.00 -14653.07 ewald stress (kbar) -33689.85 -0.00 -0.00 -0.00 -33689.85 -0.00 -0.00 -0.00 -33689.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -313.7862164653 Ry new trust radius = 0.0003613030 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 308.21015 a.u.^3 ( 45.67203 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787256076 1.787256076 1.787256076 O 1.787256076 1.787256076 0.000000000 O 1.787256076 0.000000000 1.787256076 O 0.000000000 1.787256076 1.787256076 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 35.98889, renormalised to 36.00000 total cpu time spent up to now is 67.9 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.1 secs total energy = -313.78620460 Ry Harris-Foulkes estimate = -313.81815522 Ry estimated scf accuracy < 0.00000684 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.0 secs total energy = -313.78621608 Ry Harris-Foulkes estimate = -313.78622311 Ry estimated scf accuracy < 0.00001855 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 77.9 secs total energy = -313.78621704 Ry Harris-Foulkes estimate = -313.78621769 Ry estimated scf accuracy < 0.00000249 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 80.6 secs total energy = -313.78621655 Ry Harris-Foulkes estimate = -313.78621711 Ry estimated scf accuracy < 0.00000135 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 1.3 total cpu time spent up to now is 83.3 secs total energy = -313.78621650 Ry Harris-Foulkes estimate = -313.78621665 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.2 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-11, avg # of iterations = 1.0 total cpu time spent up to now is 88.9 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 6.4E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.8 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 3.9E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 9.1E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 2.0 total cpu time spent up to now is 97.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0036 -13.0036 -13.0036 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4657 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5001 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0029 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5001 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3757 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5001 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0110 -13.0087 -12.9974 -8.4577 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9930 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5220 7.5220 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5001 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0618 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5001-0.5001 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6134 15.9046 16.4978 16.4978 20.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0988 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0362 -13.0289 -13.0289 -12.9967 -12.9923 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5001-0.5001-0.5001 ( 2440 PWs) bands (ev): -13.0351 -13.0351 -13.0351 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1379 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 9.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69735853 Ry hartree contribution = 85.27359646 Ry xc contribution = -80.51733838 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000144 0.00000000 0.00000000 0.21 0.00 0.00 0.00000000 0.00000144 0.00000000 0.00 0.21 0.00 0.00000000 0.00000000 0.00000144 0.00 0.00 0.21 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 0.00 0.00 0.00 4235.83 0.00 0.00 0.00 4235.83 nonloc. stress (kbar) 5348.41 0.00 0.00 0.00 5348.41 0.00 0.00 0.00 5348.41 hartree stress (kbar) 13566.69 -0.00 0.00 -0.00 13566.69 -0.00 0.00 -0.00 13566.69 exc-cor stress (kbar) 6204.60 -0.00 0.00 -0.00 6204.60 -0.00 0.00 -0.00 6204.60 corecor stress (kbar) -14657.62 0.00 0.00 0.00 -14657.62 0.00 0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 0.00 -0.00 0.00 -33703.72 0.00 -0.00 0.00 -33703.72 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 = -313.7862165727 Ry Begin final coordinates new unit-cell volume = 308.21015 a.u.^3 ( 45.67203 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787256076 1.787256076 1.787256076 O 1.787256076 1.787256076 0.000000000 O 1.787256076 0.000000000 1.787256076 O 0.000000000 1.787256076 1.787256076 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 2185 877 261 76693 19381 3239 bravais-lattice index = 0 lattice parameter (alat) = 6.7555 a.u. unit-cell volume = 308.2102 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.755544 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) = ( 0.999897 0.000000 0.000000 ) a(2) = ( 0.000000 0.999897 0.000000 ) a(3) = ( 0.000000 0.000000 0.999897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000103 0.000000 0.000000 ) b(2) = ( 0.000000 1.000103 0.000000 ) b(3) = ( 0.000000 0.000000 1.000103 ) PseudoPot. # 1 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4999486 0.4999486 0.4999486 ) 3 O tau( 3) = ( 0.4999486 0.4999486 0.0000000 ) 4 O tau( 4) = ( 0.4999486 0.0000000 0.4999486 ) 5 O tau( 5) = ( 0.0000000 0.4999486 0.4999486 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 0.1666838), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333676), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000514), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666838 0.1666838), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666838 0.3333676), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666838 -0.5000514), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333676 0.3333676), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333676 -0.5000514), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000514 -0.5000514), wk = 0.0277778 k( 11) = ( 0.1666838 0.1666838 0.1666838), wk = 0.0740741 k( 12) = ( 0.1666838 0.1666838 0.3333676), wk = 0.2222222 k( 13) = ( 0.1666838 0.1666838 -0.5000514), wk = 0.1111111 k( 14) = ( 0.1666838 0.3333676 0.3333676), wk = 0.2222222 k( 15) = ( 0.1666838 0.3333676 -0.5000514), wk = 0.2222222 k( 16) = ( 0.1666838 -0.5000514 -0.5000514), wk = 0.0555556 k( 17) = ( 0.3333676 0.3333676 0.3333676), wk = 0.0740741 k( 18) = ( 0.3333676 0.3333676 -0.5000514), wk = 0.1111111 k( 19) = ( 0.3333676 -0.5000514 -0.5000514), wk = 0.0555556 k( 20) = ( -0.5000514 -0.5000514 -0.5000514), 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 126.4 secs per-process dynamical memory: 47.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 total cpu time spent up to now is 129.8 secs total energy = -313.33424026 Ry Harris-Foulkes estimate = -314.09155747 Ry estimated scf accuracy < 1.00710697 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.5 total cpu time spent up to now is 132.7 secs total energy = -313.53979778 Ry Harris-Foulkes estimate = -314.09262648 Ry estimated scf accuracy < 1.15514551 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 135.5 secs total energy = -313.78415138 Ry Harris-Foulkes estimate = -313.78822668 Ry estimated scf accuracy < 0.00857349 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.1 total cpu time spent up to now is 138.3 secs total energy = -313.78620342 Ry Harris-Foulkes estimate = -313.78632759 Ry estimated scf accuracy < 0.00039431 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 141.0 secs total energy = -313.78620716 Ry Harris-Foulkes estimate = -313.78625390 Ry estimated scf accuracy < 0.00008719 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -313.78621540 Ry Harris-Foulkes estimate = -313.78621769 Ry estimated scf accuracy < 0.00000367 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 146.6 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621666 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 149.3 secs total energy = -313.78621656 Ry Harris-Foulkes estimate = -313.78621659 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 152.1 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-13, avg # of iterations = 3.6 total cpu time spent up to now is 155.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0033 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4658 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0030 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5001 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5001 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3758 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0089 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5001 ( 2412 PWs) bands (ev): -13.0329 -13.0121 -13.0109 -13.0087 -12.9974 -8.4576 -7.6354 -6.9284 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9929 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5220 7.5220 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5001 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0149 -13.0142 -13.0086 -13.0007 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5001-0.5001 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6134 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334-0.5001 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0988 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5001-0.5001 ( 2408 PWs) bands (ev): -13.0361 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5001-0.5001-0.5001 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1378 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 5.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69735304 Ry hartree contribution = 85.27358822 Ry xc contribution = -80.51733562 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.20 0.00000135 0.00000000 0.00000000 0.20 0.00 0.00 0.00000000 0.00000135 0.00000000 0.00 0.20 0.00 0.00000000 0.00000000 0.00000135 0.00 0.00 0.20 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 0.00 0.00 0.00 4235.83 0.00 0.00 0.00 4235.83 nonloc. stress (kbar) 5348.40 0.00 0.00 0.00 5348.40 0.00 0.00 0.00 5348.40 hartree stress (kbar) 13566.69 0.00 -0.00 0.00 13566.69 -0.00 -0.00 -0.00 13566.69 exc-cor stress (kbar) 6204.60 -0.00 0.00 -0.00 6204.60 0.00 0.00 0.00 6204.60 corecor stress (kbar) -14657.62 0.00 0.00 0.00 -14657.62 0.00 0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 0.00 -0.00 0.00 -33703.72 0.00 -0.00 0.00 -33703.72 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 : 11.36s CPU 11.49s WALL ( 2 calls) electrons : 82.22s CPU 83.26s WALL ( 3 calls) update_pot : 7.28s CPU 7.33s WALL ( 1 calls) forces : 18.47s CPU 18.57s WALL ( 3 calls) stress : 44.43s CPU 44.74s WALL ( 3 calls) Called by init_run: wfcinit : 0.35s CPU 0.36s WALL ( 2 calls) potinit : 1.86s CPU 1.89s WALL ( 2 calls) Called by electrons: c_bands : 13.98s CPU 14.18s WALL ( 30 calls) sum_band : 28.47s CPU 28.77s WALL ( 30 calls) v_of_rho : 3.98s CPU 4.11s WALL ( 32 calls) v_h : 0.25s CPU 0.24s WALL ( 32 calls) v_xc : 4.37s CPU 4.52s WALL ( 38 calls) newd : 38.33s CPU 38.65s WALL ( 32 calls) mix_rho : 0.54s CPU 0.55s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.42s WALL ( 204 calls) cegterg : 12.60s CPU 12.72s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 90 calls) addusdens : 24.43s CPU 24.71s WALL ( 30 calls) Called by *egterg: h_psi : 10.54s CPU 10.64s WALL ( 301 calls) s_psi : 0.63s CPU 0.58s WALL ( 301 calls) g_psi : 0.06s CPU 0.09s WALL ( 205 calls) cdiaghg : 0.21s CPU 0.24s WALL ( 289 calls) cegterg:over : 0.42s CPU 0.43s WALL ( 205 calls) cegterg:upda : 0.37s CPU 0.32s WALL ( 205 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 93 calls) Called by h_psi: h_psi:vloc : 9.34s CPU 9.47s WALL ( 301 calls) h_psi:vnl : 1.14s CPU 1.13s WALL ( 301 calls) add_vuspsi : 0.62s CPU 0.59s WALL ( 301 calls) General routines calbec : 0.73s CPU 0.78s WALL ( 409 calls) fft : 2.80s CPU 2.88s WALL ( 580 calls) ffts : 0.06s CPU 0.07s WALL ( 62 calls) fftw : 9.49s CPU 9.51s WALL ( 12494 calls) interpolate : 0.48s CPU 0.48s WALL ( 62 calls) Parallel routines fft_scatter : 1.11s CPU 1.14s WALL ( 13136 calls) PWSCF : 2m45.39s CPU 2m48.75s WALL This run was terminated on: 18:55: 1 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915777 resources: utime ~1337s, stime ~9s, Rss ~121632, inblocks ~190332, outblocks ~134131 ; . 94 aiida/nodes/2e/86/2055-803d-4b15-9398-07e854b57dc2/path/data-file.xml 1c8607189ddefc796e9b413ad8105ea4 c8e4baeda97cef9413250916eee1738e352d3a92 ? ? ;
T T F F None free 6.755544070246936E+000 6.755544070246936E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027708706E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027708706E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027708706E+000 1.000102895347532E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000102895347532E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000102895347532E+000 5 3 Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 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 2469 F 76693 19381 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 25 22 3.600000000000000E+001 4.460570148978922E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666838158912553E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333676317825106E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000514476737659E-001 2.777777777777777E-002 0.000000000000000E+000 1.666838158912553E-001 1.666838158912553E-001 1.111111111111111E-001 0.000000000000000E+000 1.666838158912553E-001 3.333676317825106E-001 2.222222222222222E-001 0.000000000000000E+000 1.666838158912553E-001 -5.000514476737659E-001 1.111111111111111E-001 0.000000000000000E+000 3.333676317825106E-001 3.333676317825106E-001 1.111111111111111E-001 0.000000000000000E+000 3.333676317825106E-001 -5.000514476737659E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000514476737659E-001 -5.000514476737659E-001 2.777777777777777E-002 1.666838158912553E-001 1.666838158912553E-001 1.666838158912553E-001 7.407407407407406E-002 1.666838158912553E-001 1.666838158912553E-001 3.333676317825106E-001 2.222222222222222E-001 1.666838158912553E-001 1.666838158912553E-001 -5.000514476737659E-001 1.111111111111111E-001 1.666838158912553E-001 3.333676317825106E-001 3.333676317825106E-001 2.222222222222222E-001 1.666838158912553E-001 3.333676317825106E-001 -5.000514476737659E-001 2.222222222222222E-001 1.666838158912553E-001 -5.000514476737659E-001 -5.000514476737659E-001 5.555555555555554E-002 3.333676317825106E-001 3.333676317825106E-001 3.333676317825106E-001 7.407407407407406E-002 3.333676317825106E-001 3.333676317825106E-001 -5.000514476737659E-001 1.111111111111111E-001 3.333676317825106E-001 -5.000514476737659E-001 -5.000514476737659E-001 5.555555555555554E-002 -5.000514476737659E-001 -5.000514476737659E-001 -5.000514476737659E-001 9.259259259259257E-003 2469 2469 2425 2420 2416 2420 2414 2424 2398 2412 2408 2394 2418 2428 2424 2416 2432 2419 2400 2408 2440
; . 95 aiida/nodes/35/ . . ? ? . . 96 aiida/nodes/35/9b/ . . ? ? . . 97 aiida/nodes/35/9b/c31f-f9e7-48f4-87ce-347bac5d5431/ . . ? ? . . 98 aiida/nodes/35/9b/c31f-f9e7-48f4-87ce-347bac5d5431/path/ . . ? ? . . 99 aiida/nodes/37/ . . ? ? . . 100 aiida/nodes/37/8e/ . . ? ? . . 101 aiida/nodes/37/8e/f678-95ad-4d9d-90ef-733122c5b829/ . . ? ? . . 102 aiida/nodes/37/8e/f678-95ad-4d9d-90ef-733122c5b829/path/ . . ? ? . . 103 aiida/nodes/3b/ . . ? ? . . 104 aiida/nodes/3b/18/ . . ? ? . . 105 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 106 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 107 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 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1.26210752805E-10 1.29173778270E-10 1.32289282293E-10 1.35570479951E-10 1.39034805492E-10 1.42697295497E-10 1.46577625426E-10 1.50693841545E-10 1.55068158735E-10 1.59721792161E-10 1.64679576155E-10 1.69965988175E-10 1.75609694561E-10 1.81639592442E-10 1.88086983761E-10 1.94985997424E-10 2.02372077792E-10 2.10282483867E-10 2.18760827807E-10 2.27848332308E-10 2.37591959792E-10 2.48043984003E-10 2.59252053222E-10 2.71278186596E-10 2.84180228914E-10 2.98019656270E-10 3.12870261915E-10 3.28798517384E-10 3.45888631537E-10 3.64213276889E-10 3.83865282514E-10 4.04947675316E-10 4.27530725021E-10 4.51754314834E-10 4.77705289556E-10 5.05507481678E-10 5.35295766342E-10 5.67187005454E-10 6.01341719325E-10 6.37893321762E-10 6.77017961645E-10 7.18864135982E-10 7.63631456654E-10 8.11496257067E-10 8.62670297903E-10 9.17365801875E-10 9.75795617723E-10 1.03822132056E-09 1.10488116594E-09 1.17606153259E-09 1.25202112152E-09 1.33309768174E-09 1.41957750435E-09 1.51182869112E-09 1.61019040615E-09 1.71506030956E-09 1.82681695652E-09 1.94590739851E-09 2.07278126776E-09 2.20790658053E-09 2.35179499737E-09 2.50497055622E-09 2.66801348825E-09 2.84148991416E-09 3.02610244488E-09 3.22242434409E-09 3.43122035327E-09 3.65324549680E-09 3.88922027038E-09 4.14007980545E-09 4.40663928850E-09 4.68980412753E-09 4.99065332818E-09 5.31011509012E-09 5.64939102335E-09 6.00958022469E-09 6.39189969266E-09 6.79771605884E-09 7.22829421902E-09 7.68517770652E-09 8.16983381280E-09 8.68389706413E-09 9.22902168718E-09 9.80710469764E-09 1.04199305190E-08 1.10695672322E-08 1.17581004274E-08 1.24877701439E-08 1.32609662737E-08 1.40800965692E-08 1.49478053672E-08 1.58669324074E-08 1.68402964723E-08 1.78710574934E-08 1.89624261062E-08 2.01177965595E-08 2.13408823579E-08 2.26353979096E-08 2.40054612324E-08 2.54552557964E-08 2.69892670643E-08 2.86122734663E-08 3.03291226756E-08 3.21453278937E-08 3.40661062605E-08 3.60975778025E-08 3.82457268731E-08 4.05171401622E-08 4.29186887664E-08 4.54574965151E-08 4.81412730836E-08 5.09780530881E-08 5.39762180881E-08 5.71447880942E-08 6.04930993635E-08 6.40311546177E-08 6.77693021425E-08 7.17186373155E-08 7.58907901973E-08 8.02978706495E-08 8.49530932053E-08 8.98696545677E-08 9.50621815446E-08 1.00545575642E-07 1.06336021053E-07 1.12449943513E-07 1.18905316240E-07 1.25720680683E-07 1.32915461241E-07 1.40510601171E-07 1.48527906859E-07 1.56989951814E-07 1.65921456044E-07 1.75347308552E-07 1.85294917906E-07 1.95792188878E-07 2.06868969250E-07 2.18556776767E-07 2.30888629289E-07 2.43898957354E-07 2.57625291515E-07 2.72105361671E-07 2.87380356092E-07 3.03492864450E-07 3.20488489239E-07 3.38414204142E-07 3.57320279632E-07 3.77259852415E-07 3.98287623427E-07 4.20462798064E-07 4.43846955312E-07 4.68504228633E-07 4.94503864064E-07 5.21916885217E-07 5.50819951375E-07 5.81291756639E-07 6.13417255794E-07 6.47284348462E-07 6.82986026120E-07 7.20620437942E-07 7.60291236576E-07 8.02106118733E-07 8.46180324408E-07 8.92633645371E-07 9.41593339021E-07 9.93192632816E-07 1.04757193159E-06 1.10487935719E-06 1.16527037442E-06 1.22890897827E-06 1.29596816533E-06 1.36662843002E-06 1.44108162895E-06 1.51952919387E-06 1.60218217384E-06 1.68926398033E-06 1.78100889204E-06 1.87766402589E-06 1.97948854673E-06 2.08675743994E-06 2.19975645357E-06 2.31878988778E-06 2.44417566013E-06 2.57624971481E-06 2.71536441625E-06 2.86189119135E-06 3.01622114967E-06 3.17876489215E-06 3.34995497185E-06 3.53024764412E-06 3.72011990445E-06 3.92007670659E-06 4.13064825326E-06 4.35239106698E-06 4.58589271914E-06 4.83176985438E-06 5.09067153912E-06 5.36328043151E-06 5.65031477796E-06 5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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. 111 aiida/nodes/43/3b/423f-cbf0-4fb7-a8dd-83364ecd90e6/path/ . . ? ? . . 112 aiida/nodes/46/ . . ? ? . . 113 aiida/nodes/46/3d/ . . ? ? . . 114 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/ . . ? ? . . 115 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/path/ . . ? ? . . 116 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/ . . ? ? . . 117 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/.aiida/ . . ? ? . . 118 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/.aiida/calcinfo.json df2a816e839972b4b22bd21efc5b54c4 0931ae06676f00529370fdae868a3e288fd3d544 ? ? '{"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/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/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/si_pbesol_v1.uspp.F.UPF", "./pseudo/si_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": "463d834f-732e-414e-8634-ea23c741bf60"}' . 119 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/.aiida/job_tmpl.json d95fea8c49190953c1bf304f83d012e6 45507e3c02786ed20244ea178f9e1597baa6aec4 ? ? '{"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-34688", "stdin_name": null}' . 120 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/_aiidasubmit.sh 2839df44054d0b77bb2a56a78a7ac1f0 7a21e755a96b3cb2ab68ba91eec0cace48c74370 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34688" #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' ; . 121 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/aiida.in 8e408efc076f3232a46541919ee9ec1e db268418f5fa20ee9f693a01c291d54a0400ba0d ? ? ;&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 Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ge 0.0000000000 0.0000000000 0.0000000000 Si 1.7874399768 1.7874399768 1.7874399768 O 1.7874399768 1.7874399768 0.0000000000 O 1.7874399768 0.0000000000 1.7874399768 O 0.0000000000 1.7874399768 1.7874399768 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.5748799536 0.0000000000 0.0000000000 0.0000000000 3.5748799536 0.0000000000 0.0000000000 0.0000000000 3.5748799536 ; . 122 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/out/ . . ? ? . . 123 aiida/nodes/46/3d/834f-732e-414e-8634-ea23c741bf60/raw_input/pseudo/ . . ? ? . . 124 aiida/nodes/46/bc/ . . ? ? . . 125 aiida/nodes/46/bc/23b7-4bfc-4ae8-932e-675ad929668d/ . . ? ? . . 126 aiida/nodes/46/bc/23b7-4bfc-4ae8-932e-675ad929668d/path/ . . ? ? . . 127 aiida/nodes/4d/ . . ? ? . . 128 aiida/nodes/4d/3d/ . . ? ? . . 129 aiida/nodes/4d/3d/ea95-d24e-4acd-ae92-1b4ddda38e77/ . . ? ? . . 130 aiida/nodes/4d/3d/ea95-d24e-4acd-ae92-1b4ddda38e77/path/ . . ? ? . . 131 aiida/nodes/4d/3d/ea95-d24e-4acd-ae92-1b4ddda38e77/path/atomic_positions_relax.npy 18d5c0969a084cb993497baf3cca2e02 c72e07b4104e7e2cf3d18beb0a21fd091ded54e3 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIsIDUsIDMpLCB9ICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADn9L/TmZj8P+f0 v9OZmPw/5/S/05mY/D/n9L/TmZj8P+f0v9OZmPw/AAAAAAAAAADn9L/TmZj8PwAAAAAAAAAA5/S/ 05mY/D8AAAAAAAAAAOf0v9OZmPw/5/S/05mY/D8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADn9L/T mZj8P+f0v9OZmPw/5/S/05mY/D/n9L/TmZj8P+f0v9OZmPw/AAAAAAAAAADn9L/TmZj8PwAAAAAA AAAA5/S/05mY/D8AAAAAAAAAAOf0v9OZmPw/5/S/05mY/D8= ; base64 132 aiida/nodes/4d/3d/ea95-d24e-4acd-ae92-1b4ddda38e77/path/atomic_species_name.npy 12c3642be98579a282686fcca3eaa07d fe1d29cc3f80bc0592cc72c3ea9eef8d97a74116 ? ? ;=93NUMPY=01=00F=00{'descr': '|S2', 'fortran_order': False, 'shape': (5,), }= =20 GeSiO=00O=00O=00 ; quoted-printable 133 aiida/nodes/4d/3d/ea95-d24e-4acd-ae92-1b4ddda38e77/path/energy.npy 40897ae66506d28da6b0029044a02f2c 25b5a8a5322e7ee8239c31763ef85526080593bc ? ? ;=93NUMPY=01=00F=00{'descr': '$=06=C2=02w#=E2=3D2=BD{=C6=86=F1=D4=3D ; quoted-printable 135 aiida/nodes/4d/3d/ea95-d24e-4acd-ae92-1b4ddda38e77/path/energy_ewald.npy 3a457c65440320ce12f032425963ae35 050dd7e89a0999b56ce95b04bde92026a792f0cd ? ? ;=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 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.60000000000 -0.79148625300 3P 3 1 2.00 0.00000000000 1.60000000000 -0.29819691000 0 Version Number Si Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 4.00000000000 Z valence -9.13712037618 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 2.00 0.00000000000E+00 1.09467068474E-06 2.20773876668E-06 3.33951343854E-06 4.49030908945E-06 5.66044539229E-06 6.85024739243E-06 8.06004559807E-06 9.29017607207E-06 1.05409805252E-05 1.18128064113E-05 1.31060070233E-05 1.44209415922E-05 1.57579753858E-05 1.71174798111E-05 1.84998325169E-05 1.99054174990E-05 2.13346252067E-05 2.27878526514E-05 2.42655035165E-05 2.57679882704E-05 2.72957242794E-05 2.88491359245E-05 3.04286547189E-05 3.20347194281E-05 3.36677761914E-05 3.53282786462E-05 3.70166880538E-05 3.87334734278E-05 4.04791116640E-05 4.22540876731E-05 4.40588945154E-05 4.58940335378E-05 4.77600145130E-05 4.96573557809E-05 5.15865843930E-05 5.35482362585E-05 5.55428562934E-05 5.75709985716E-05 5.96332264790E-05 6.17301128700E-05 6.38622402264E-05 6.60302008196E-05 6.82345968748E-05 7.04760407384E-05 7.27551550481E-05 7.50725729059E-05 7.74289380538E-05 7.98249050529E-05 8.22611394651E-05 8.47383180376E-05 8.72571288917E-05 8.98182717131E-05 9.24224579470E-05 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2.41406097533E-01 2.71381615396E-01 3.14360395252E-01 3.69890996281E-01 4.36555118600E-01 5.11761981637E-01 5.91555462593E-01 6.70455868803E-01 7.41365700830E-01 7.95577252573E-01 8.22928971596E-01 8.12166293617E-01 7.51569796767E-01 6.29916462335E-01 4.37835081903E-01 1.69598554652E-01 -1.74644217033E-01 -5.86268169461E-01 -1.04540052083E+00 -1.51837671180E+00 -1.95613600801E+00 -2.29474294994E+00 -2.45992197888E+00 -2.37852230972E+00 -2.00124544013E+00 -1.34362314499E+00 -5.49809403055E-01 -3.98731841583E-02 4.85517875293E-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 9 Number of nonzero Dij 1 1 4.17504606973E-01 1 2 4.05461929704E+00 2 2 -3.34190790394E+00 3 3 -1.85637785661E+00 3 4 4.31799349543E+00 4 4 -1.54087360331E+00 5 5 3.24729498129E+00 5 6 -5.46143064005E+00 6 6 9.04320814597E+00 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)) -5.99456496341E-01 Q_int 0.00000000000E+00 1.36710961143E-13 5.56072896858E-13 1.27233874062E-12 2.30032305636E-12 3.65542239463E-12 5.35363636089E-12 7.41158942040E-12 9.84655346519E-12 1.26764711692E-11 1.59199801587E-11 1.95964380260E-11 2.37259482160E-11 2.83293868142E-11 3.34284302685E-11 3.90455840768E-11 4.52042124721E-11 5.19285691414E-11 5.92438290123E-11 6.71761211449E-11 7.57525627659E-11 8.50012944856E-11 9.49515167368E-11 1.05633527479E-10 1.17078761208E-10 1.29319829323E-10 1.42390561889E-10 1.56326050844E-10 1.71162694712E-10 1.86938244849E-10 2.03691853308E-10 2.21464122341E-10 2.40297155631E-10 2.60234611279E-10 2.81321756633E-10 3.03605525008E-10 3.27134574365E-10 3.51959348013E-10 3.78132137415E-10 4.05707147148E-10 4.34740562117E-10 4.65290617078E-10 4.97417668558E-10 5.31184269263E-10 5.66655245034E-10 6.03897774469E-10 6.42981471279E-10 6.83978469476E-10 7.26963511503E-10 7.72014039385E-10 8.19210289025E-10 8.68635387736E-10 9.20375455129E-10 9.74519707470E-10 1.03116056562E-09 1.09039376668E-09 1.15231847950E-09 1.21703742408E-09 1.28465699517E-09 1.35528739006E-09 1.42904274071E-09 1.50604125052E-09 1.58640533569E-09 1.67026177150E-09 1.75774184356E-09 1.84898150425E-09 1.94412153459E-09 2.04330771152E-09 2.14669098104E-09 2.25442763723E-09 2.36667950740E-09 2.48361414355E-09 2.60540502047E-09 2.73223174053E-09 2.86428024554E-09 3.00174303580E-09 3.14481939672E-09 3.29371563314E-09 3.44864531164E-09 3.60982951123E-09 3.77749708248E-09 3.95188491565E-09 4.13323821784E-09 4.32181079975E-09 4.51786537212E-09 4.72167385237E-09 4.93351768168E-09 5.15368815290E-09 5.38248674971E-09 5.62022549725E-09 5.86722732482E-09 6.12382644094E-09 6.39036872114E-09 6.66721210908E-09 6.95472703128E-09 7.25329682605E-09 7.56331818701E-09 7.88520162174E-09 8.21937192612E-09 8.56626867476E-09 8.92634672820E-09 9.30007675742E-09 9.68794578614E-09 1.00904577517E-08 1.05081340850E-08 1.09415143101E-08 1.13911566646E-08 1.18576387406E-08 1.23415581479E-08 1.28435331998E-08 1.33642036218E-08 1.39042312852E-08 1.44643009645E-08 1.50451211223E-08 1.56474247188E-08 1.62719700508E-08 1.69195416178E-08 1.75909510188E-08 1.82870378780E-08 1.90086708040E-08 1.97567483796E-08 2.05322001870E-08 2.13359878664E-08 2.21691062118E-08 2.30325843030E-08 2.39274866769E-08 2.48549145382E-08 2.58160070112E-08 2.68119424340E-08 2.78439396975E-08 2.89132596287E-08 3.00212064219E-08 3.11691291175E-08 3.23584231326E-08 3.35905318417E-08 3.48669482125E-08 3.61892164962E-08 3.75589339761E-08 3.89777527746E-08 4.04473817220E-08 4.19695882890E-08 4.35462005837E-08 4.51791094174E-08 4.68702704400E-08 4.86217063474E-08 5.04355091645E-08 5.23138426049E-08 5.42589445108E-08 5.62731293756E-08 5.83587909520E-08 6.05184049481E-08 6.27545318150E-08 6.50698196289E-08 6.74670070706E-08 6.99489265055E-08 7.25185071686E-08 7.51787784563E-08 7.79328733305E-08 8.07840318368E-08 8.37356047425E-08 8.67910572968E-08 8.99539731189E-08 9.32280582168E-08 9.66171451420E-08 1.00125197284E-07 1.03756313313E-07 1.07514731764E-07 1.11404835789E-07 1.15431158055E-07 1.19598385821E-07 1.23911366172E-07 1.28375111441E-07 1.32994804812E-07 1.37775806100E-07 1.42723657747E-07 1.47844090997E-07 1.53143032296E-07 1.58626609897E-07 1.64301160693E-07 1.70173237279E-07 1.76249615244E-07 1.82537300721E-07 1.89043538179E-07 1.95775818483E-07 2.02741887220E-07 2.09949753309E-07 2.17407697896E-07 2.25124283548E-07 2.33108363755E-07 2.41369092751E-07 2.49915935664E-07 2.58758678999E-07 2.67907441482E-07 2.77372685258E-07 2.87165227467E-07 2.97296252200E-07 3.07777322865E-07 3.18620394953E-07 3.29837829238E-07 3.41442405408E-07 3.53447336159E-07 3.65866281747E-07 3.78713365031E-07 3.92003187013E-07 4.05750842888E-07 4.19971938634E-07 4.34682608143E-07 4.49899530928E-07 4.65639950399E-07 4.81921692762E-07 4.98763186523E-07 5.16183482647E-07 5.34202275372E-07 5.52839923710E-07 5.72117473655E-07 5.92056681116E-07 6.12680035601E-07 6.34010784679E-07 6.56072959236E-07 6.78891399554E-07 7.02491782248E-07 7.26900648062E-07 7.52145430588E-07 7.78254485895E-07 8.05257123132E-07 8.33183636111E-07 8.62065335909E-07 8.91934584525E-07 9.22824829606E-07 9.54770640298E-07 9.87807744234E-07 1.02197306571E-06 1.05730476506E-06 1.09384227933E-06 1.13162636414E-06 1.17069913701E-06 1.21110412189E-06 1.25288629526E-06 1.29609213353E-06 1.34076966197E-06 1.38696850524E-06 1.43473993933E-06 1.48413694528E-06 1.53521426440E-06 1.58802845532E-06 1.64263795268E-06 1.69910312767E-06 1.75748635035E-06 1.81785205396E-06 1.88026680101E-06 1.94479935149E-06 2.01152073299E-06 2.08050431300E-06 2.15182587325E-06 2.22556368631E-06 2.30179859431E-06 2.38061409005E-06 2.46209640032E-06 2.54633457174E-06 2.63342055886E-06 2.72344931487E-06 2.81651888472E-06 2.91273050092E-06 3.01218868188E-06 3.11500133289E-06 3.22127984990E-06 3.33113922596E-06 3.44469816046E-06 3.56207917124E-06 3.68340870948E-06 3.80881727756E-06 3.93843954979E-06 4.07241449608E-06 4.21088550861E-06 4.35400053140E-06 4.50191219301E-06 4.65477794205E-06 4.81276018586E-06 4.97602643202E-06 5.14474943291E-06 5.31910733321E-06 5.49928382026E-06 5.68546827726E-06 5.87785593937E-06 6.07664805239E-06 6.28205203423E-06 6.49428163876E-06 6.71355712228E-06 6.94010541209E-06 7.17416027734E-06 7.41596250179E-06 7.66576005831E-06 7.92380828499E-06 8.19037006254E-06 8.46571599260E-06 8.75012457697E-06 9.04388239698E-06 9.34728429301E-06 9.66063354348E-06 9.98424204302E-06 1.03184304791E-05 1.06635285070E-05 1.10198749217E-05 1.13878178267E-05 1.17677147995E-05 1.21599330511E-05 1.25648495806E-05 1.29828513233E-05 1.34143352902E-05 1.38597086999E-05 1.43193890995E-05 1.47938044746E-05 1.52833933462E-05 1.57886048535E-05 1.63098988202E-05 1.68477458032E-05 1.74026271211E-05 1.79750348606E-05 1.85654718586E-05 1.91744516570E-05 1.98024984279E-05 2.04501468665E-05 2.11179420474E-05 2.18064392425E-05 2.25162036950E-05 2.32478103472E-05 2.40018435165E-05 2.47788965161E-05 2.55795712141E-05 2.64044775271E-05 2.72542328411E-05 2.81294613550E-05 2.90307933386E-05 2.99588642989E-05 3.09143140463E-05 3.18977856532E-05 3.29099242956E-05 3.39513759679E-05 3.50227860609E-05 3.61247977927E-05 3.72580504791E-05 3.84231776324E-05 3.96208048734E-05 4.08515476439E-05 4.21160087017E-05 4.34147753836E-05 4.47484166166E-05 4.61174796586E-05 4.75224865484E-05 4.89639302413E-05 5.04422704084E-05 5.19579288721E-05 5.35112846524E-05 5.51026685927E-05 5.67323575354E-05 5.84005680127E-05 6.01074494167E-05 6.18530766105E-05 6.36374419394E-05 6.54604465965E-05 6.73218912972E-05 6.92214662111E-05 7.11587400966E-05 7.31331485817E-05 7.51439815270E-05 7.71903694066E-05 7.92712686339E-05 8.13854457584E-05 8.35314604498E-05 8.57076471856E-05 8.79120955460E-05 9.01426290194E-05 9.23967822113E-05 9.46717763425E-05 9.69644929167E-05 9.92714454262E-05 1.01588748959E-04 1.03912087556E-04 1.06236679166E-04 1.08557238021E-04 1.10867934262E-04 1.13162350608E-04 1.15433435877E-04 1.17673455133E-04 1.19873936217E-04 1.22025612427E-04 1.24118361061E-04 1.26141137549E-04 1.28081904871E-04 1.29927557925E-04 1.31663842502E-04 1.33275268501E-04 1.34745016987E-04 1.36054840664E-04 1.37184957319E-04 1.38113935761E-04 1.38818573726E-04 1.39273767230E-04 1.39452370758E-04 1.39325047692E-04 1.38860110308E-04 1.38023348634E-04 1.36777847432E-04 1.35083790493E-04 1.32898251396E-04 1.30174969830E-04 1.26864112517E-04 1.22912017695E-04 1.18260922086E-04 1.12848669173E-04 1.06608397561E-04 9.94682080962E-05 9.13508083528E-05 8.21731329976E-05 7.18459384541E-05 6.02733701858E-05 4.73525008191E-05 3.29728372083E-05 1.70157944385E-05 -6.45865372266E-07 -2.01486317306E-05 -4.16388842862E-05 -6.52735737556E-05 -9.12209479480E-05 -1.19661325748E-04 -1.50787922086E-04 -1.84807727086E-04 -2.21942442798E-04 -2.62429481080E-04 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 156 aiida/nodes/88/ . . ? ? . . 157 aiida/nodes/88/96/ . . ? ? . . 158 aiida/nodes/88/96/2fdc-7dac-4171-8471-7c81c7122e02/ . . ? ? . . 159 aiida/nodes/88/96/2fdc-7dac-4171-8471-7c81c7122e02/path/ . . ? ? . . 160 aiida/nodes/88/96/2fdc-7dac-4171-8471-7c81c7122e02/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 161 aiida/nodes/88/96/2fdc-7dac-4171-8471-7c81c7122e02/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 162 aiida/nodes/88/96/2fdc-7dac-4171-8471-7c81c7122e02/path/aiida.out f862bf6f6410bb86f8c623bd986329d1 535319988dfe87ba20a8e2d13332197bfad8057d ? ? ; 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 2185 877 261 76693 19381 3239 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9703 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.3932 (a.u.) for type 2 new r_m : 0.2062 (alat units) 1.3932 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 6.7548 a.u. unit-cell volume = 308.2102 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.754849 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Starting magnetic structure atomic species magnetization Ge 0.500 O 0.500 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.59 Mb ( 76693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 65.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.5925 magn: 1.7640 constr: 0.0000 atom: 2 charge: 0.6876 magn: -0.0079 constr: 0.0000 atom: 3 charge: 5.2164 magn: 0.8452 constr: 0.0000 atom: 4 charge: 5.2164 magn: 0.8452 constr: 0.0000 atom: 5 charge: 5.2164 magn: 0.8452 constr: 0.0000 total cpu time spent up to now is 13.7 secs total energy = -313.23623901 Ry Harris-Foulkes estimate = -312.60779013 Ry estimated scf accuracy < 3.22336240 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.50 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.8284 magn: 0.8712 constr: 0.0000 atom: 2 charge: 0.7453 magn: -0.0242 constr: 0.0000 atom: 3 charge: 4.9065 magn: 0.4876 constr: 0.0000 atom: 4 charge: 4.9065 magn: 0.4876 constr: 0.0000 atom: 5 charge: 4.9065 magn: 0.4876 constr: 0.0000 total cpu time spent up to now is 18.0 secs total energy = -313.37349432 Ry Harris-Foulkes estimate = -313.89341823 Ry estimated scf accuracy < 1.19872923 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7216 magn: -0.0530 constr: 0.0000 atom: 2 charge: 0.7079 magn: -0.0323 constr: 0.0000 atom: 3 charge: 5.0343 magn: 0.0763 constr: 0.0000 atom: 4 charge: 5.0343 magn: 0.0763 constr: 0.0000 atom: 5 charge: 5.0343 magn: 0.0763 constr: 0.0000 total cpu time spent up to now is 22.3 secs total energy = -313.73364662 Ry Harris-Foulkes estimate = -313.82514501 Ry estimated scf accuracy < 0.34134977 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-04, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 11.7070 magn: -0.0213 constr: 0.0000 atom: 2 charge: 0.7018 magn: -0.0102 constr: 0.0000 atom: 3 charge: 5.0412 magn: 0.0277 constr: 0.0000 atom: 4 charge: 5.0412 magn: 0.0277 constr: 0.0000 atom: 5 charge: 5.0412 magn: 0.0277 constr: 0.0000 total cpu time spent up to now is 26.5 secs total energy = -313.78515146 Ry Harris-Foulkes estimate = -313.78446164 Ry estimated scf accuracy < 0.00135705 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 3.4 Magnetic moment per site: atom: 1 charge: 11.7033 magn: -0.0003 constr: 0.0000 atom: 2 charge: 0.7058 magn: 0.0007 constr: 0.0000 atom: 3 charge: 5.0390 magn: 0.0014 constr: 0.0000 atom: 4 charge: 5.0390 magn: 0.0014 constr: 0.0000 atom: 5 charge: 5.0390 magn: 0.0014 constr: 0.0000 total cpu time spent up to now is 31.0 secs total energy = -313.78612912 Ry Harris-Foulkes estimate = -313.78606039 Ry estimated scf accuracy < 0.00025285 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-07, avg # of iterations = 2.3 Magnetic moment per site: atom: 1 charge: 11.7061 magn: -0.0010 constr: 0.0000 atom: 2 charge: 0.7059 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.0384 magn: 0.0018 constr: 0.0000 atom: 4 charge: 5.0384 magn: 0.0018 constr: 0.0000 atom: 5 charge: 5.0384 magn: 0.0018 constr: 0.0000 total cpu time spent up to now is 35.4 secs total energy = -313.78621308 Ry Harris-Foulkes estimate = -313.78622628 Ry estimated scf accuracy < 0.00003365 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7071 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 39.5 secs total energy = -313.78621569 Ry Harris-Foulkes estimate = -313.78621638 Ry estimated scf accuracy < 0.00000420 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7074 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0379 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 43.8 secs total energy = -313.78621652 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000014 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 = 3.76E-10, avg # of iterations = 2.9 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 48.1 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 3.2E-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 = 8.98E-12, avg # of iterations = 2.7 Magnetic moment per site: atom: 1 charge: 11.7074 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 52.5 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-13, avg # of iterations = 2.2 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 56.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4657 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3757 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0109 -13.0087 -12.9974 -8.4577 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9929 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6133 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0989 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0361 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4658 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3757 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0109 -13.0087 -12.9974 -8.4577 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9929 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0149 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5806 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6133 15.9046 16.4978 16.4978 20.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0989 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0361 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1378 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 1.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69736770 Ry hartree contribution = 85.27360868 Ry xc contribution = -80.51734143 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000144 0.00000000 0.00000000 0.21 0.00 0.00 0.00000000 0.00000144 0.00000000 0.00 0.21 0.00 0.00000000 0.00000000 0.00000144 0.00 0.00 0.21 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 -0.00 0.00 -0.00 4235.83 0.00 0.00 0.00 4235.83 nonloc. stress (kbar) 5348.41 0.00 0.00 0.00 5348.41 0.00 0.00 0.00 5348.41 hartree stress (kbar) 13566.69 0.00 -0.00 0.00 13566.69 0.00 -0.00 0.00 13566.69 exc-cor stress (kbar) 6204.60 0.00 -0.00 0.00 6204.60 0.00 -0.00 0.00 6204.60 corecor stress (kbar) -14657.62 0.00 0.00 0.00 -14657.62 0.00 0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 -0.00 0.00 -0.00 -33703.72 -0.00 0.00 -0.00 -33703.72 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 = -313.7862165726 Ry Begin final coordinates new unit-cell volume = 308.21015 a.u.^3 ( 45.67203 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 0.000000000 0.000000000 0.000000000 3.574512153 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787256077 1.787256077 1.787256077 O 1.787256077 1.787256077 0.000000000 O 1.787256077 0.000000000 1.787256077 O 0.000000000 1.787256077 1.787256077 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 2185 877 261 76693 19381 3239 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 6.7548 a.u. unit-cell volume = 308.2102 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.754849 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Starting magnetic structure atomic species magnetization Ge 0.500 O 0.500 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 95.1 secs per-process dynamical memory: 60.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 Magnetic moment per site: atom: 1 charge: 11.5928 magn: 1.7640 constr: 0.0000 atom: 2 charge: 0.6894 magn: -0.0081 constr: 0.0000 atom: 3 charge: 5.2144 magn: 0.8431 constr: 0.0000 atom: 4 charge: 5.2144 magn: 0.8431 constr: 0.0000 atom: 5 charge: 5.2144 magn: 0.8431 constr: 0.0000 total cpu time spent up to now is 100.4 secs total energy = -313.24822076 Ry Harris-Foulkes estimate = -312.61105868 Ry estimated scf accuracy < 3.22164004 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.47 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.8276 magn: 0.8639 constr: 0.0000 atom: 2 charge: 0.7455 magn: -0.0246 constr: 0.0000 atom: 3 charge: 4.9065 magn: 0.4831 constr: 0.0000 atom: 4 charge: 4.9065 magn: 0.4831 constr: 0.0000 atom: 5 charge: 4.9065 magn: 0.4831 constr: 0.0000 total cpu time spent up to now is 104.6 secs total energy = -313.38206947 Ry Harris-Foulkes estimate = -313.88821038 Ry estimated scf accuracy < 1.17151746 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 0.71 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7216 magn: -0.0509 constr: 0.0000 atom: 2 charge: 0.7074 magn: -0.0324 constr: 0.0000 atom: 3 charge: 5.0347 magn: 0.0766 constr: 0.0000 atom: 4 charge: 5.0347 magn: 0.0766 constr: 0.0000 atom: 5 charge: 5.0347 magn: 0.0766 constr: 0.0000 total cpu time spent up to now is 108.8 secs total energy = -313.73324386 Ry Harris-Foulkes estimate = -313.82673435 Ry estimated scf accuracy < 0.34205898 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-04, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 11.7059 magn: -0.0201 constr: 0.0000 atom: 2 charge: 0.7016 magn: -0.0090 constr: 0.0000 atom: 3 charge: 5.0416 magn: 0.0248 constr: 0.0000 atom: 4 charge: 5.0416 magn: 0.0248 constr: 0.0000 atom: 5 charge: 5.0416 magn: 0.0248 constr: 0.0000 total cpu time spent up to now is 113.0 secs total energy = -313.78525961 Ry Harris-Foulkes estimate = -313.78453865 Ry estimated scf accuracy < 0.00128810 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 3.1 Magnetic moment per site: atom: 1 charge: 11.7035 magn: -0.0009 constr: 0.0000 atom: 2 charge: 0.7056 magn: 0.0008 constr: 0.0000 atom: 3 charge: 5.0391 magn: 0.0011 constr: 0.0000 atom: 4 charge: 5.0391 magn: 0.0011 constr: 0.0000 atom: 5 charge: 5.0391 magn: 0.0011 constr: 0.0000 total cpu time spent up to now is 117.5 secs total energy = -313.78614228 Ry Harris-Foulkes estimate = -313.78610248 Ry estimated scf accuracy < 0.00026178 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7064 magn: -0.0012 constr: 0.0000 atom: 2 charge: 0.7058 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.0384 magn: 0.0017 constr: 0.0000 atom: 4 charge: 5.0384 magn: 0.0017 constr: 0.0000 atom: 5 charge: 5.0384 magn: 0.0017 constr: 0.0000 total cpu time spent up to now is 121.7 secs total energy = -313.78621279 Ry Harris-Foulkes estimate = -313.78622516 Ry estimated scf accuracy < 0.00003092 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7071 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0001 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0001 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0001 constr: 0.0000 total cpu time spent up to now is 125.8 secs total energy = -313.78621581 Ry Harris-Foulkes estimate = -313.78621610 Ry estimated scf accuracy < 0.00000318 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 = 8.83E-09, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 11.7074 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0379 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0379 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 130.0 secs total energy = -313.78621653 Ry Harris-Foulkes estimate = -313.78621658 Ry estimated scf accuracy < 0.00000013 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 = 3.47E-10, avg # of iterations = 2.4 Magnetic moment per site: atom: 1 charge: 11.7073 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 134.3 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 3.8E-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 = 1.05E-11, avg # of iterations = 2.7 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 138.7 secs total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 1.3E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-12, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 11.7074 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7061 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.0380 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.0380 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 142.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4657 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3758 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0110 -13.0087 -12.9974 -8.4576 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9930 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0618 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6133 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0988 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0362 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0264 -13.0264 -13.0035 -13.0035 -13.0035 -10.2776 -6.2188 -6.2188 2.8789 2.8789 2.8789 5.3727 8.7985 8.7985 8.7985 9.0364 9.0364 9.0364 14.6859 18.1745 18.1745 18.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2425 PWs) bands (ev): -13.0245 -13.0217 -13.0055 -13.0055 -13.0034 -10.0902 -6.5247 -6.2072 2.7903 3.0428 3.0428 5.4916 8.4892 8.4892 8.8381 8.8485 9.0068 9.0068 15.4658 16.7973 17.6718 17.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0210 -13.0128 -13.0097 -13.0097 -13.0031 -9.5860 -7.2638 -6.1838 2.9502 3.4371 3.4371 4.9455 7.6707 7.6707 8.4722 9.1327 9.1327 9.8607 14.7136 16.9750 16.9750 17.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0191 -13.0117 -13.0117 -13.0085 -13.0028 -9.1608 -7.8047 -6.1719 3.3197 3.6882 3.6882 4.2955 7.2188 7.2188 8.3019 9.2069 9.2069 10.9742 13.3623 16.6886 16.6886 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2420 PWs) bands (ev): -13.0217 -13.0184 -13.0088 -13.0055 -13.0053 -9.9041 -6.6209 -6.3628 2.2650 3.2016 3.8301 5.1141 8.0571 8.5041 8.5312 8.6828 9.2631 9.3405 16.0279 16.2692 17.1747 17.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2414 PWs) bands (ev): -13.0186 -13.0150 -13.0097 -13.0094 -13.0050 -9.4033 -7.2353 -6.3870 2.2458 3.5822 3.9026 4.8950 7.3356 7.7836 8.5447 8.7745 9.2761 10.2029 14.8717 16.5054 16.7153 17.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0190 -13.0163 -13.0115 -13.0053 -13.0048 -8.9749 -7.7499 -6.3719 2.7722 2.9926 3.8230 5.3758 6.8018 7.3496 8.6630 8.8671 9.1875 10.7908 14.1289 16.1930 16.4926 18.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2398 PWs) bands (ev): -13.0274 -13.0135 -13.0090 -13.0088 -13.0017 -8.9089 -7.2883 -6.8228 1.8865 3.0630 3.9268 5.7384 7.1535 7.9084 7.9985 8.0708 10.0174 10.3862 15.2036 15.6638 16.4349 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2412 PWs) bands (ev): -13.0330 -13.0121 -13.0110 -13.0087 -12.9974 -8.4576 -7.6354 -6.9285 2.0663 2.3560 4.1414 6.4115 6.7040 7.6386 7.8471 8.1716 10.2099 10.3529 15.2687 15.5120 16.2620 19.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0397 -13.0107 -13.0107 -13.0105 -12.9930 -7.8357 -7.5754 -7.5754 1.8454 2.0534 4.3379 6.7792 6.7792 7.5300 7.8004 7.8004 10.0783 10.6064 14.8252 16.2073 16.2073 21.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2394 PWs) bands (ev): -13.0173 -13.0173 -13.0094 -13.0078 -13.0078 -9.7205 -6.5954 -6.5954 1.8101 3.9643 3.9643 4.7162 7.5219 7.5219 9.1869 9.1869 9.3970 9.4306 15.2600 16.4964 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2418 PWs) bands (ev): -13.0163 -13.0161 -13.0122 -13.0097 -13.0060 -9.2261 -7.2033 -6.5435 1.6731 3.6190 4.3277 5.0779 6.4282 7.4943 8.7970 9.3506 9.4972 10.1571 14.4769 16.3829 17.1492 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2428 PWs) bands (ev): -13.0197 -13.0173 -13.0127 -13.0085 -13.0026 -8.7978 -7.6950 -6.5172 1.9168 2.9035 4.6377 5.6104 5.8538 7.6463 8.3792 9.4189 9.4670 10.3501 14.6692 15.5804 17.0617 18.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2424 PWs) bands (ev): -13.0268 -13.0150 -13.0142 -13.0086 -13.0008 -8.7482 -7.2422 -6.8928 1.1922 2.9920 4.9009 5.4941 6.0468 6.9443 9.1683 9.2146 9.7612 10.0501 14.6580 16.6854 16.7993 18.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2416 PWs) bands (ev): -13.0320 -13.0173 -13.0141 -13.0075 -12.9967 -8.3097 -7.5805 -6.9556 1.1205 2.5627 5.2026 5.5069 5.8735 7.2150 8.8925 9.2853 9.3736 10.2450 15.5666 15.8505 16.9252 19.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2432 PWs) bands (ev): -13.0386 -13.0169 -13.0169 -13.0060 -12.9928 -7.7268 -7.5208 -7.5208 0.8562 2.3358 5.4372 5.6020 5.6020 7.5380 8.8221 9.0145 9.0145 10.6134 15.9046 16.4978 16.4978 20.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2419 PWs) bands (ev): -13.0266 -13.0241 -13.0241 -12.9995 -12.9995 -8.3206 -7.1475 -7.1475 0.3335 3.0991 4.8533 4.8533 6.6195 6.6195 8.4220 9.9335 9.9335 10.1915 15.2820 17.2604 17.2604 18.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2400 PWs) bands (ev): -13.0310 -13.0288 -13.0240 -12.9990 -12.9949 -7.9202 -7.4672 -7.0989 0.0302 3.0130 4.5359 4.8658 6.5855 7.2389 7.6770 10.0068 10.0393 10.3659 16.3492 16.6862 17.5905 19.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2408 PWs) bands (ev): -13.0362 -13.0289 -13.0289 -12.9967 -12.9922 -7.4858 -7.4085 -7.4085 -0.3824 3.1553 4.4723 4.4723 6.7474 6.9216 7.5539 10.1985 10.1985 10.6274 17.2370 17.2370 17.2880 19.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.0350 -13.0350 -13.0350 -12.9922 -12.9922 -7.3506 -7.3506 -7.3506 -0.8833 4.0536 4.0536 4.0536 5.3719 7.5619 7.5619 10.6345 10.6345 10.6345 17.7881 17.7881 17.7881 19.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1378 ev ! total energy = -313.78621657 Ry Harris-Foulkes estimate = -313.78621657 Ry estimated scf accuracy < 2.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -106.69735915 Ry hartree contribution = 85.27359682 Ry xc contribution = -80.51733811 Ry ewald contribution = -211.84511613 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000141 0.00000000 0.00000000 0.21 0.00 0.00 0.00000000 0.00000141 0.00000000 0.00 0.21 0.00 0.00000000 0.00000000 0.00000141 0.00 0.00 0.21 kinetic stress (kbar) 19006.02 0.00 0.00 0.00 19006.02 0.00 0.00 0.00 19006.02 local stress (kbar) 4235.83 0.00 0.00 0.00 4235.83 -0.00 0.00 -0.00 4235.83 nonloc. stress (kbar) 5348.41 0.00 0.00 0.00 5348.41 0.00 0.00 0.00 5348.41 hartree stress (kbar) 13566.69 -0.00 -0.00 -0.00 13566.69 0.00 -0.00 0.00 13566.69 exc-cor stress (kbar) 6204.60 0.00 -0.00 0.00 6204.60 -0.00 -0.00 -0.00 6204.60 corecor stress (kbar) -14657.62 0.00 -0.00 0.00 -14657.62 0.00 -0.00 0.00 -14657.62 ewald stress (kbar) -33703.72 -0.00 0.00 -0.00 -33703.72 -0.00 0.00 -0.00 -33703.72 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 : 12.65s CPU 12.79s WALL ( 2 calls) electrons : 94.20s CPU 95.20s WALL ( 2 calls) forces : 15.28s CPU 15.35s WALL ( 2 calls) stress : 40.17s CPU 40.43s WALL ( 2 calls) Called by init_run: wfcinit : 0.68s CPU 0.70s WALL ( 2 calls) potinit : 2.10s CPU 2.13s WALL ( 2 calls) Called by electrons: c_bands : 18.40s CPU 18.58s WALL ( 22 calls) sum_band : 36.18s CPU 36.54s WALL ( 22 calls) v_of_rho : 6.93s CPU 7.05s WALL ( 24 calls) v_h : 0.22s CPU 0.22s WALL ( 24 calls) v_xc : 7.75s CPU 7.89s WALL ( 28 calls) newd : 34.42s CPU 34.67s WALL ( 24 calls) mix_rho : 0.85s CPU 0.86s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.56s WALL ( 250 calls) cegterg : 15.94s CPU 16.04s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 110 calls) addusdens : 31.45s CPU 31.76s WALL ( 22 calls) Called by *egterg: h_psi : 13.45s CPU 13.50s WALL ( 390 calls) s_psi : 0.72s CPU 0.74s WALL ( 390 calls) g_psi : 0.09s CPU 0.10s WALL ( 270 calls) cdiaghg : 0.32s CPU 0.33s WALL ( 380 calls) cegterg:over : 0.54s CPU 0.56s WALL ( 270 calls) cegterg:upda : 0.43s CPU 0.42s WALL ( 270 calls) cegterg:last : 0.23s CPU 0.22s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 11.92s CPU 12.00s WALL ( 390 calls) h_psi:vnl : 1.45s CPU 1.44s WALL ( 390 calls) add_vuspsi : 0.75s CPU 0.75s WALL ( 390 calls) General routines calbec : 1.01s CPU 0.97s WALL ( 520 calls) fft : 4.03s CPU 3.99s WALL ( 812 calls) ffts : 0.11s CPU 0.10s WALL ( 92 calls) fftw : 11.70s CPU 11.74s WALL ( 15472 calls) interpolate : 0.63s CPU 0.64s WALL ( 92 calls) Parallel routines fft_scatter : 1.41s CPU 1.47s WALL ( 16376 calls) PWSCF : 2m42.91s CPU 2m46.82s WALL This run was terminated on: 19: 4:16 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915895 resources: utime ~1322s, stime ~7s, Rss ~132564, inblocks ~200043, outblocks ~168005 ; . 163 aiida/nodes/88/96/2fdc-7dac-4171-8471-7c81c7122e02/path/data-file.xml bc20d125d9b59f8e4ad462067597485a 466879210150d956756768d340d047396c8382cb ? ? ;
T T F F None free 6.754849027652452E+000 6.754849027652452E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027652452E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027652452E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.754849027652452E+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 Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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? . . 208 aiida/nodes/e8/51/ . . ? ? . . 209 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/ . . ? ? . . 210 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/path/ . . ? ? . . 211 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/ . . ? ? . . 212 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/.aiida/ . . ? ? . . 213 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/.aiida/calcinfo.json 861aa4cdba2d8f6a96024783532afee6 e75f62018188b72352d8a81b6075d5b7ee1ca24d ? ? '{"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/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/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/si_pbesol_v1.uspp.F.UPF", "./pseudo/si_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": "e8512262-1504-4656-a0b1-8534bcd01a3c"}' . 214 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/.aiida/job_tmpl.json a548106b5a9521f37ee609395c182c2a cae9baadc5403e9f729b1bb3daff3b2d7c32235e ? ? '{"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-35005", "stdin_name": null}' . 215 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/_aiidasubmit.sh 62c4beab947f04d236e21297ff1cce76 b7aaf35ab662511c6e2ab4f37099868268ffc303 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35005" #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' ; . 216 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/aiida.in be846df8a0945c20fd76543e4d79fe18 063dd1e1ec06fecfe12f664dc989dc4282fea4c8 ? ? ;&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 Ge 72.64 ge_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ge 0.0000000000 0.0000000000 0.0000000000 Si 1.7872560765 1.7872560765 1.7872560765 O 1.7872560765 1.7872560765 0.0000000000 O 1.7872560765 0.0000000000 1.7872560765 O 0.0000000000 1.7872560765 1.7872560765 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.5745121529 0.0000000000 0.0000000000 0.0000000000 3.5745121529 0.0000000000 0.0000000000 0.0000000000 3.5745121529 ; . 217 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/out/ . . ? ? . . 218 aiida/nodes/e8/51/2262-1504-4656-a0b1-8534bcd01a3c/raw_input/pseudo/ . . ? ? . . 219 aiida/nodes/f1/ . . ? ? . . 220 aiida/nodes/f1/f1/ . . ? ? . . 221 aiida/nodes/f1/f1/bc16-2a41-4f60-bee0-838bc037e243/ . . ? ? . . 222 aiida/nodes/f1/f1/bc16-2a41-4f60-bee0-838bc037e243/path/ . . ? ? . . 223 aiida/nodes/f1/f1/bc16-2a41-4f60-bee0-838bc037e243/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 224 aiida/nodes/f1/f1/bc16-2a41-4f60-bee0-838bc037e243/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 225 aiida/nodes/f1/f1/bc16-2a41-4f60-bee0-838bc037e243/path/aiida.out fbfb729b5adfe617025103adef9c17f1 d67261e12fdb431fa262c14c429288a7fb8b67a9 ? ? ; 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 2225 885 277 78805 19933 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.8199 a.u. unit-cell volume = 317.1975 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.819877 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 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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: 78805 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19933 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 2517, 22) NL pseudopotentials 2.88 Mb ( 2517, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.60 Mb ( 78805) G-vector shells 0.60 Mb ( 78805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 2517, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 50.9 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 11.8 secs total energy = -313.31758457 Ry Harris-Foulkes estimate = -314.08722695 Ry estimated scf accuracy < 1.02233578 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 2.5 total cpu time spent up to now is 14.8 secs total energy = -313.51759044 Ry Harris-Foulkes estimate = -314.11091563 Ry estimated scf accuracy < 1.25679962 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -313.78208420 Ry Harris-Foulkes estimate = -313.78668076 Ry estimated scf accuracy < 0.00969328 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.5 total cpu time spent up to now is 20.7 secs total energy = -313.78439058 Ry Harris-Foulkes estimate = -313.78452188 Ry estimated scf accuracy < 0.00045209 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.1 total cpu time spent up to now is 23.6 secs total energy = -313.78441076 Ry Harris-Foulkes estimate = -313.78446333 Ry estimated scf accuracy < 0.00010146 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -313.78441936 Ry Harris-Foulkes estimate = -313.78442304 Ry estimated scf accuracy < 0.00000560 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.4 total cpu time spent up to now is 29.4 secs total energy = -313.78442144 Ry Harris-Foulkes estimate = -313.78442164 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-10, avg # of iterations = 2.2 total cpu time spent up to now is 32.4 secs total energy = -313.78442152 Ry Harris-Foulkes estimate = -313.78442152 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-12, avg # of iterations = 3.2 total cpu time spent up to now is 35.4 secs total energy = -313.78442152 Ry Harris-Foulkes estimate = -313.78442152 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-13, avg # of iterations = 1.9 total cpu time spent up to now is 38.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -13.5409 -13.5409 -13.5211 -13.5211 -13.5211 -10.4585 -6.5819 -6.5819 2.6254 2.6254 2.6254 4.8515 8.3993 8.3993 8.3993 8.6571 8.6571 8.6571 13.7900 17.4969 17.4969 17.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2485 PWs) bands (ev): -13.5395 -13.5368 -13.5228 -13.5228 -13.5209 -10.2778 -6.8688 -6.5709 2.5009 2.7832 2.7832 5.0007 8.1131 8.1131 8.4174 8.4677 8.6201 8.6201 14.5817 16.1769 17.0252 17.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2485 PWs) bands (ev): -13.5365 -13.5289 -13.5264 -13.5264 -13.5206 -9.7928 -7.5658 -6.5486 2.6056 3.1614 3.1614 4.5133 7.3347 7.3347 8.1173 8.7372 8.7372 9.3589 14.1403 16.2880 16.3564 16.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -13.5352 -13.5283 -13.5283 -13.5249 -13.5204 -9.3859 -8.0779 -6.5374 2.9291 3.4007 3.4007 3.9094 6.9037 6.9037 7.9542 8.8081 8.8081 10.4128 12.8412 16.0800 16.0800 17.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2484 PWs) bands (ev): -13.5370 -13.5339 -13.5256 -13.5227 -13.5226 -10.0987 -6.9598 -6.7169 1.9844 2.9361 3.5439 4.6529 7.6935 8.1212 8.1455 8.3178 8.8723 8.8907 15.1612 15.6454 16.5523 16.5948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2489 PWs) bands (ev): -13.5343 -13.5309 -13.5263 -13.5262 -13.5224 -9.6176 -7.5400 -6.7403 1.9428 3.3011 3.5271 4.5525 6.9961 7.4439 8.1590 8.3955 8.8864 9.6871 14.2986 15.9097 16.1034 16.6544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -13.5342 -13.5325 -13.5281 -13.5223 -13.5222 -9.2079 -8.0271 -6.7265 2.4461 2.6367 3.5304 5.0217 6.4862 7.0304 8.2774 8.4841 8.8037 10.2316 13.5871 15.6087 15.8871 17.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -13.5411 -13.5300 -13.5260 -13.5258 -13.5195 -9.1437 -7.5925 -7.1524 1.5802 2.7155 3.6313 5.4060 6.8058 7.5398 7.6476 7.7281 9.5986 9.8414 14.6288 15.1042 15.8251 17.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2486 PWs) bands (ev): -13.5456 -13.5287 -13.5276 -13.5257 -13.5155 -8.7130 -7.9214 -7.2537 1.7259 2.0587 3.8355 6.0614 6.3729 7.3103 7.4787 7.8204 9.7563 9.8259 14.7247 14.9276 15.6558 18.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2496 PWs) bands (ev): -13.5512 -13.5274 -13.5274 -13.5274 -13.5117 -8.1215 -7.8662 -7.8662 1.4971 1.7805 4.0224 6.4425 6.4425 7.1575 7.4668 7.4668 9.5257 10.1647 14.2990 15.5983 15.5983 20.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2479 PWs) bands (ev): -13.5331 -13.5331 -13.5260 -13.5248 -13.5248 -9.9222 -6.9364 -6.9364 1.5400 3.6750 3.6750 4.2710 7.1852 7.1852 8.7881 8.7881 8.9523 9.0045 14.6753 15.6382 16.5862 16.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2494 PWs) bands (ev): -13.5319 -13.5318 -13.5288 -13.5262 -13.5233 -9.4477 -7.5111 -6.8890 1.3882 3.2416 4.0275 4.7424 6.1299 7.1505 8.4085 8.9482 9.1019 9.6335 13.9306 15.7827 16.5180 16.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2490 PWs) bands (ev): -13.5346 -13.5328 -13.5292 -13.5252 -13.5201 -9.0385 -7.9765 -6.8650 1.6088 2.5594 4.3212 5.2604 5.5815 7.2942 8.0091 9.0151 9.0740 9.8068 14.1127 15.0119 16.4345 17.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -13.5405 -13.5307 -13.5303 -13.5257 -13.5186 -8.9901 -7.5507 -7.2207 0.9011 2.6560 4.5808 5.1896 5.7452 6.6027 8.7689 8.8193 9.2430 9.6306 14.1108 16.0669 16.1804 17.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2478 PWs) bands (ev): -13.5449 -13.5327 -13.5301 -13.5246 -13.5149 -8.5720 -7.8715 -7.2816 0.8131 2.2618 4.8677 5.2331 5.5646 6.8546 8.5066 8.8614 8.8877 9.8181 14.9916 15.2560 16.2993 18.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2500 PWs) bands (ev): -13.5504 -13.5325 -13.5325 -13.5233 -13.5115 -8.0181 -7.8168 -7.8168 0.5448 2.0600 5.0912 5.3200 5.3200 7.1650 8.3218 8.6267 8.6267 10.1716 15.3209 15.8796 15.8796 19.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2485 PWs) bands (ev): -13.5404 -13.5384 -13.5384 -13.5176 -13.5176 -8.5822 -7.4651 -7.4651 0.0524 2.7717 4.6001 4.6001 6.2627 6.2627 7.9435 9.5127 9.5127 9.7680 14.7060 16.6206 16.6206 17.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2468 PWs) bands (ev): -13.5441 -13.5424 -13.5384 -13.5171 -13.5135 -8.2017 -7.7686 -7.4212 -0.2515 2.7121 4.3009 4.6093 6.2240 6.8691 7.2140 9.5819 9.6167 9.9353 15.7379 16.0624 16.9385 18.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2468 PWs) bands (ev): -13.5484 -13.5424 -13.5424 -13.5150 -13.5112 -7.7903 -7.7155 -7.7155 -0.6558 2.8775 4.2341 4.2341 6.2967 6.5535 7.1802 9.7701 9.7701 10.1855 16.5937 16.5937 16.6458 19.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2440 PWs) bands (ev): -13.5474 -13.5474 -13.5474 -13.5109 -13.5109 -7.6633 -7.6633 -7.6633 -1.1404 3.8319 3.8319 3.8319 4.8810 7.1878 7.1878 10.1925 10.1925 10.1925 17.1277 17.1277 17.1277 18.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5910 ev ! total energy = -313.78442152 Ry Harris-Foulkes estimate = -313.78442152 Ry estimated scf accuracy < 4.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -109.76676353 Ry hartree contribution = 86.21732498 Ry xc contribution = -80.40983816 Ry ewald contribution = -209.82514480 Ry smearing contrib. (-TS) = -0.00000000 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 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -65.06 -0.00044224 0.00000000 0.00000000 -65.06 0.00 0.00 0.00000000 -0.00044224 0.00000000 0.00 -65.06 0.00 0.00000000 0.00000000 -0.00044224 0.00 0.00 -65.06 kinetic stress (kbar) 18384.73 0.00 0.00 0.00 18384.73 0.00 0.00 0.00 18384.73 local stress (kbar) 3664.83 -0.00 0.00 -0.00 3664.83 -0.00 0.00 -0.00 3664.83 nonloc. stress (kbar) 5190.47 0.00 0.00 0.00 5190.47 0.00 0.00 0.00 5190.47 hartree stress (kbar) 13328.19 -0.00 -0.00 -0.00 13328.19 0.00 -0.00 0.00 13328.19 exc-cor stress (kbar) 6042.55 -0.00 0.00 -0.00 6042.55 -0.00 0.00 -0.00 6042.55 corecor stress (kbar) -14239.33 -0.00 -0.00 -0.00 -14239.33 -0.00 -0.00 -0.00 -14239.33 ewald stress (kbar) -32436.51 -0.00 -0.00 -0.00 -32436.51 -0.00 -0.00 -0.00 -32436.51 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -313.7844215167 Ry new trust radius = 0.0393818295 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 306.79248 a.u.^3 ( 45.46195 Ang^3 ) CELL_PARAMETERS (angstrom) 3.569023183 0.000000000 0.000000000 0.000000000 3.569023183 0.000000000 0.000000000 0.000000000 3.569023183 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.784511591 1.784511591 1.784511591 O 1.784511591 1.784511591 0.000000000 O 1.784511591 -0.000000000 1.784511591 O 0.000000000 1.784511591 1.784511591 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 34.77910, renormalised to 36.00000 total cpu time spent up to now is 73.4 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 76.7 secs total energy = -313.65177819 Ry Harris-Foulkes estimate = -317.27042271 Ry estimated scf accuracy < 0.07935527 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 3.0 total cpu time spent up to now is 79.8 secs total energy = -313.77867561 Ry Harris-Foulkes estimate = -313.86167633 Ry estimated scf accuracy < 0.22142377 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.7 secs total energy = -313.79101826 Ry Harris-Foulkes estimate = -313.79834111 Ry estimated scf accuracy < 0.02781314 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -313.78557466 Ry Harris-Foulkes estimate = -313.79180454 Ry estimated scf accuracy < 0.01448255 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 1.9 total cpu time spent up to now is 88.4 secs total energy = -313.78595941 Ry Harris-Foulkes estimate = -313.78691736 Ry estimated scf accuracy < 0.00152436 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 91.4 secs total energy = -313.78637010 Ry Harris-Foulkes estimate = -313.78638120 Ry estimated scf accuracy < 0.00002059 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 94.4 secs total energy = -313.78637230 Ry Harris-Foulkes estimate = -313.78640358 Ry estimated scf accuracy < 0.00007364 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 97.3 secs total energy = -313.78637167 Ry Harris-Foulkes estimate = -313.78637823 Ry estimated scf accuracy < 0.00000971 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.3 secs total energy = -313.78637439 Ry Harris-Foulkes estimate = -313.78637471 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 103.2 secs total energy = -313.78637448 Ry Harris-Foulkes estimate = -313.78637449 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.9 total cpu time spent up to now is 106.2 secs total energy = -313.78637448 Ry Harris-Foulkes estimate = -313.78637448 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-13, avg # of iterations = 2.0 total cpu time spent up to now is 109.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -12.9420 -12.9420 -12.9188 -12.9188 -12.9188 -10.2482 -6.1596 -6.1596 2.9203 2.9203 2.9203 5.4575 8.8636 8.8636 8.8636 9.0981 9.0981 9.0981 14.8321 18.2848 18.2848 18.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1685 ( 2485 PWs) bands (ev): -12.9402 -12.9373 -12.9208 -12.9208 -12.9185 -10.0597 -6.4687 -6.1479 2.8372 3.0852 3.0852 5.5715 8.5504 8.5504 8.8984 8.9188 9.0698 9.0698 15.6101 16.8981 17.7769 17.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2485 PWs) bands (ev): -12.9366 -12.9283 -12.9251 -12.9251 -12.9182 -9.5523 -7.2147 -6.1243 3.0061 3.4820 3.4820 5.0157 7.7254 7.7254 8.5299 9.1972 9.1972 9.9426 14.8068 17.0756 17.0756 17.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5056 ( 2496 PWs) bands (ev): -12.9349 -12.9272 -12.9272 -12.9239 -12.9180 -9.1242 -7.7604 -6.1124 3.3831 3.7352 3.7352 4.3583 7.2700 7.2700 8.3585 9.2718 9.2718 11.0658 13.4471 16.7876 16.7876 18.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.1685 ( 2484 PWs) bands (ev): -12.9374 -12.9340 -12.9242 -12.9207 -12.9205 -9.8725 -6.5657 -6.3051 2.3106 3.2450 3.8768 5.1888 8.1163 8.5665 8.5940 8.7422 9.3268 9.4140 16.1668 16.3733 17.2758 17.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.3371 ( 2489 PWs) bands (ev): -12.9342 -12.9306 -12.9251 -12.9248 -12.9203 -9.3685 -7.1858 -6.3295 2.2950 3.6281 3.9632 4.9510 7.3910 7.8389 8.6075 8.8362 9.3395 10.2871 14.9649 16.6022 16.8148 17.6705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.5056 ( 2496 PWs) bands (ev): -12.9347 -12.9318 -12.9270 -12.9207 -12.9201 -8.9370 -7.7049 -6.3141 2.8252 3.0502 3.8707 5.4335 6.8533 7.4015 8.7259 8.9294 9.2499 10.8821 14.2171 16.2880 16.5910 18.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2498 PWs) bands (ev): -12.9434 -12.9291 -12.9245 -12.9243 -12.9171 -8.8707 -7.2388 -6.7692 1.9363 3.1192 3.9750 5.7927 7.2102 7.9685 8.0556 8.1266 10.0856 10.4752 15.2971 15.7548 16.5341 18.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5056 ( 2486 PWs) bands (ev): -12.9491 -12.9275 -12.9264 -12.9241 -12.9125 -8.4161 -7.5889 -6.8755 2.1218 2.4039 4.1913 6.4686 6.7580 7.6920 7.9072 8.2287 10.2805 10.4423 15.3571 15.6071 16.3606 19.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5056-0.5056 ( 2496 PWs) bands (ev): -12.9561 -12.9262 -12.9262 -12.9260 -12.9080 -7.7891 -7.5281 -7.5281 1.9022 2.0973 4.3894 6.8341 6.8341 7.5907 7.8547 7.8547 10.1685 10.6783 14.9107 16.3064 16.3064 21.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.1685 0.1685 ( 2479 PWs) bands (ev): -12.9329 -12.9329 -12.9249 -12.9232 -12.9232 -9.6877 -6.5398 -6.5398 1.8540 4.0115 4.0115 4.7884 7.5767 7.5767 9.2519 9.2519 9.4609 9.5087 15.3546 16.6368 17.3184 17.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.1685 0.3371 ( 2494 PWs) bands (ev): -12.9320 -12.9317 -12.9277 -12.9251 -12.9214 -9.1901 -7.1532 -6.4873 1.7194 3.6800 4.3767 5.1328 6.4768 7.5503 8.8603 9.4162 9.5615 10.2426 14.5657 16.4805 17.2519 17.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.1685-0.5056 ( 2490 PWs) bands (ev): -12.9354 -12.9328 -12.9281 -12.9239 -12.9178 -8.7586 -7.6492 -6.4606 1.9669 2.9592 4.6894 5.6675 5.8981 7.7036 8.4396 9.4847 9.5310 10.4388 14.7598 15.6729 17.1638 18.9582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.3371 0.3371 ( 2498 PWs) bands (ev): -12.9427 -12.9305 -12.9298 -12.9240 -12.9160 -8.7088 -7.1919 -6.8394 1.2395 3.0462 4.9531 5.5437 6.0960 7.0000 9.2333 9.2789 9.8459 10.1184 14.7471 16.7860 16.8999 18.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685 0.3371-0.5056 ( 2478 PWs) bands (ev): -12.9481 -12.9329 -12.9296 -12.9228 -12.9117 -8.2669 -7.5332 -6.9025 1.1706 2.6112 5.2573 5.5515 5.9238 7.2738 8.9553 9.3501 9.4572 10.3145 15.6601 15.9472 17.0271 19.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1685-0.5056-0.5056 ( 2500 PWs) bands (ev): -12.9549 -12.9325 -12.9325 -12.9213 -12.9078 -7.6793 -7.4727 -7.4727 0.9070 2.3802 5.4937 5.6480 5.6480 7.5987 8.9037 9.0776 9.0776 10.6853 15.9996 16.5984 16.5984 20.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 ( 2485 PWs) bands (ev): -12.9426 -12.9399 -12.9399 -12.9147 -12.9147 -8.2780 -7.0957 -7.0957 0.3792 3.1520 4.8945 4.8945 6.6777 6.6777 8.5001 10.0020 10.0020 10.2605 15.3758 17.3644 17.3644 18.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.5056 ( 2468 PWs) bands (ev): -12.9471 -12.9447 -12.9399 -12.9141 -12.9100 -7.8744 -7.4181 -7.0463 0.0761 3.0614 4.5741 4.9075 6.6444 7.2992 7.7527 10.0760 10.1081 10.4361 16.4487 16.7877 17.6966 19.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5056-0.5056 ( 2468 PWs) bands (ev): -12.9523 -12.9449 -12.9449 -12.9117 -12.9073 -7.4361 -7.3585 -7.3585 -0.3378 3.1998 4.5111 4.5111 6.8213 6.9816 7.6148 10.2683 10.2683 10.6994 17.3416 17.3416 17.3925 19.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5056-0.5056-0.5056 ( 2440 PWs) bands (ev): -12.9510 -12.9510 -12.9510 -12.9070 -12.9070 -7.2996 -7.2996 -7.2996 -0.8413 4.0897 4.0897 4.0897 5.4515 7.6229 7.6229 10.7065 10.7065 10.7065 17.8956 17.8956 17.8956 19.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2715 ev ! total energy = -313.78637448 Ry Harris-Foulkes estimate = -313.78637448 Ry estimated scf accuracy < 1.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -106.20361878 Ry hartree contribution = 85.12324267 Ry xc contribution = -80.53507559 Ry ewald contribution = -212.17092278 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 12.09 0.00008221 0.00000000 0.00000000 12.09 0.00 0.00 0.00000000 0.00008221 0.00000000 0.00 12.09 0.00 0.00000000 0.00000000 0.00008221 0.00 0.00 12.09 kinetic stress (kbar) 19107.38 0.00 0.00 0.00 19107.38 0.00 0.00 0.00 19107.38 local stress (kbar) 4330.55 -0.00 0.00 -0.00 4330.55 -0.00 0.00 -0.00 4330.55 nonloc. stress (kbar) 5375.22 0.00 0.00 0.00 5375.22 0.00 0.00 0.00 5375.22 hartree stress (kbar) 13605.35 -0.00 -0.00 -0.00 13605.35 -0.00 -0.00 -0.00 13605.35 exc-cor stress (kbar) 6230.95 0.00 -0.00 0.00 6230.95 0.00 -0.00 0.00 6230.95 corecor stress (kbar) -14725.82 -0.00 -0.00 -0.00 -14725.82 -0.00 -0.00 -0.00 -14725.82 ewald stress (kbar) -33911.54 0.00 0.00 0.00 -33911.54 -0.00 0.00 -0.00 -33911.54 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 = -313.7844215167 Ry enthalpy new = -313.7863744828 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0060245804 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 308.37806 a.u.^3 ( 45.69691 Ang^3 ) CELL_PARAMETERS (angstrom) 3.575161140 0.000000000 0.000000000 0.000000000 3.575161140 0.000000000 0.000000000 0.000000000 3.575161140 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787580570 1.787580570 1.787580570 O 1.787580570 1.787580570 0.000000000 O 1.787580570 0.000000000 1.787580570 O 0.000000000 1.787580570 1.787580570 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 36.18509, renormalised to 36.00000 total cpu time spent up to now is 144.7 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 147.9 secs total energy = -313.78304592 Ry Harris-Foulkes estimate = -313.25406503 Ry estimated scf accuracy < 0.00193081 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 151.0 secs total energy = -313.78630383 Ry Harris-Foulkes estimate = -313.78828752 Ry estimated scf accuracy < 0.00522203 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 153.9 secs total energy = -313.78657155 Ry Harris-Foulkes estimate = -313.78675693 Ry estimated scf accuracy < 0.00070882 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 156.7 secs total energy = -313.78643024 Ry Harris-Foulkes estimate = -313.78658994 Ry estimated scf accuracy < 0.00038855 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 1.3 total cpu time spent up to now is 159.6 secs total energy = -313.78641556 Ry Harris-Foulkes estimate = -313.78645909 Ry estimated scf accuracy < 0.00006101 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 162.5 secs total energy = -313.78643589 Ry Harris-Foulkes estimate = -313.78643889 Ry estimated scf accuracy < 0.00000708 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 165.4 secs total energy = -313.78643573 Ry Harris-Foulkes estimate = -313.78643650 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.3 secs total energy = -313.78643615 Ry Harris-Foulkes estimate = -313.78643631 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 171.2 secs total energy = -313.78643610 Ry Harris-Foulkes estimate = -313.78643617 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.1 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 177.0 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 2.0 total cpu time spent up to now is 179.9 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-13, avg # of iterations = 1.2 total cpu time spent up to now is 182.8 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 8.8E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-13, avg # of iterations = 2.0 total cpu time spent up to now is 185.7 secs total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 3.3E-12 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 188.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -13.0354 -13.0354 -13.0127 -13.0127 -13.0127 -10.2810 -6.2257 -6.2257 2.8741 2.8741 2.8741 5.3627 8.7908 8.7908 8.7908 9.0291 9.0291 9.0291 14.6687 18.1616 18.1616 18.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1682 ( 2485 PWs) bands (ev): -13.0336 -13.0308 -13.0147 -13.0147 -13.0125 -10.0937 -6.5313 -6.2142 2.7847 3.0378 3.0378 5.4821 8.4820 8.4820 8.8310 8.8402 8.9993 8.9993 15.4487 16.7854 17.6594 17.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3365 ( 2485 PWs) bands (ev): -13.0301 -13.0220 -13.0188 -13.0188 -13.0121 -9.5899 -7.2695 -6.1907 2.9436 3.4318 3.4318 4.9372 7.6643 7.6643 8.4654 9.1251 9.1251 9.8510 14.7026 16.9631 16.9631 17.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5047 ( 2496 PWs) bands (ev): -13.0285 -13.0209 -13.0209 -13.0176 -13.0120 -9.1651 -7.8099 -6.1789 3.3122 3.6827 3.6827 4.2881 7.2127 7.2127 8.2953 9.1992 9.1992 10.9634 13.3523 16.6770 16.6770 18.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 2484 PWs) bands (ev): -13.0309 -13.0275 -13.0180 -13.0145 -13.0144 -9.9078 -6.6274 -6.3695 2.2596 3.1965 3.8246 5.1052 8.0501 8.4968 8.5238 8.6758 9.2556 9.3319 16.0114 16.2570 17.1628 17.2065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3365 ( 2489 PWs) bands (ev): -13.0278 -13.0242 -13.0189 -13.0186 -13.0142 -9.4074 -7.2411 -6.3938 2.2400 3.5768 3.8954 4.8884 7.3290 7.7771 8.5373 8.7672 9.2686 10.1929 14.8607 16.4940 16.7036 17.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5047 ( 2496 PWs) bands (ev): -13.0281 -13.0255 -13.0207 -13.0145 -13.0140 -8.9793 -7.7552 -6.3786 2.7659 2.9858 3.8173 5.3689 6.7958 7.3435 8.6556 8.8597 9.1801 10.7801 14.1185 16.1819 16.4809 18.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0366 -13.0228 -13.0183 -13.0181 -13.0110 -8.9134 -7.2941 -6.8291 1.8806 3.0563 3.9211 5.7320 7.1468 7.9013 7.9918 8.0642 10.0094 10.3757 15.1926 15.6531 16.4232 18.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5047 ( 2486 PWs) bands (ev): -13.0420 -13.0213 -13.0201 -13.0179 -13.0065 -8.4625 -7.6408 -6.9347 2.0598 2.3503 4.1355 6.4048 6.6976 7.6323 7.8401 8.1648 10.2016 10.3424 15.2583 15.5008 16.2504 19.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5047-0.5047 ( 2496 PWs) bands (ev): -13.0488 -13.0199 -13.0199 -13.0198 -13.0021 -7.8412 -7.5809 -7.5809 1.8387 2.0482 4.3318 6.7727 6.7727 7.5229 7.7940 7.7940 10.0676 10.5979 14.8152 16.1956 16.1956 21.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 2479 PWs) bands (ev): -13.0265 -13.0265 -13.0186 -13.0170 -13.0170 -9.7243 -6.6019 -6.6019 1.8049 3.9587 3.9587 4.7077 7.5155 7.5155 9.1793 9.1793 9.3895 9.4214 15.2488 16.4798 17.2040 17.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3365 ( 2494 PWs) bands (ev): -13.0255 -13.0252 -13.0214 -13.0188 -13.0152 -9.2304 -7.2091 -6.5501 1.6677 3.6118 4.3219 5.0715 6.4225 7.4877 8.7896 9.3429 9.4896 10.1470 14.4664 16.3714 17.1371 17.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5047 ( 2490 PWs) bands (ev): -13.0288 -13.0264 -13.0218 -13.0176 -13.0117 -8.8024 -7.7003 -6.5239 1.9109 2.8970 4.6316 5.6037 5.8486 7.6395 8.3721 9.4111 9.4595 10.3396 14.6585 15.5696 17.0497 18.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0358 -13.0240 -13.0234 -13.0179 -13.0100 -8.7528 -7.2480 -6.8990 1.1866 2.9856 4.8948 5.4883 6.0410 6.9377 9.1606 9.2070 9.7512 10.0421 14.6476 16.6736 16.7874 18.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365-0.5047 ( 2478 PWs) bands (ev): -13.0411 -13.0264 -13.0232 -13.0166 -13.0058 -8.3147 -7.5861 -6.9618 1.1146 2.5570 5.1962 5.5016 5.8675 7.2081 8.8851 9.2777 9.3637 10.2368 15.5556 15.8391 16.9132 19.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5047-0.5047 ( 2500 PWs) bands (ev): -13.0476 -13.0260 -13.0260 -13.0152 -13.0019 -7.7324 -7.5265 -7.5265 0.8502 2.3306 5.4306 5.5966 5.5966 7.5308 8.8124 9.0070 9.0070 10.6049 15.8934 16.4860 16.4860 20.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 2485 PWs) bands (ev): -13.0357 -13.0332 -13.0332 -13.0087 -13.0087 -8.3256 -7.1535 -7.1535 0.3281 3.0929 4.8485 4.8485 6.6127 6.6127 8.4128 9.9254 9.9254 10.1834 15.2710 17.2481 17.2481 18.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5047 ( 2468 PWs) bands (ev): -13.0401 -13.0379 -13.0331 -13.0082 -13.0041 -7.9256 -7.4729 -7.1050 0.0248 3.0073 4.5313 4.8608 6.5785 7.2318 7.6681 9.9987 10.0312 10.3577 16.3374 16.6743 17.5780 19.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5047-0.5047 ( 2468 PWs) bands (ev): -13.0452 -13.0380 -13.0380 -13.0058 -13.0015 -7.4916 -7.4144 -7.4144 -0.3877 3.1500 4.4678 4.4678 6.7387 6.9145 7.5468 10.1903 10.1903 10.6190 17.2246 17.2246 17.2757 19.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5047-0.5047-0.5047 ( 2440 PWs) bands (ev): -13.0439 -13.0439 -13.0439 -13.0012 -13.0012 -7.3566 -7.3566 -7.3566 -0.8882 4.0494 4.0494 4.0494 5.3625 7.5548 7.5548 10.6261 10.6261 10.6261 17.7755 17.7755 17.7755 19.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1223 ev ! total energy = -313.78643612 Ry Harris-Foulkes estimate = -313.78643612 Ry estimated scf accuracy < 6.8E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -106.75653547 Ry hartree contribution = 85.29223391 Ry xc contribution = -80.51547394 Ry ewald contribution = -211.80666061 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.58 -0.00000393 0.00000000 0.00000000 -0.58 0.00 0.00 0.00000000 -0.00000393 0.00000000 0.00 -0.58 0.00 0.00000000 0.00000000 -0.00000393 0.00 0.00 -0.58 kinetic stress (kbar) 18993.62 0.00 0.00 0.00 18993.62 0.00 0.00 0.00 18993.62 local stress (kbar) 4224.75 -0.00 -0.00 -0.00 4224.75 -0.00 -0.00 -0.00 4224.75 nonloc. stress (kbar) 5346.10 0.00 0.00 0.00 5346.10 0.00 0.00 0.00 5346.10 hartree stress (kbar) 13562.27 0.00 0.00 0.00 13562.27 0.00 0.00 0.00 13562.27 exc-cor stress (kbar) 6201.48 0.00 -0.00 0.00 6201.48 -0.00 -0.00 -0.00 6201.48 corecor stress (kbar) -14649.54 -0.00 0.00 -0.00 -14649.54 0.00 0.00 0.00 -14649.54 ewald stress (kbar) -33679.26 0.00 -0.00 0.00 -33679.26 -0.00 -0.00 -0.00 -33679.26 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 = -313.7863744828 Ry enthalpy new = -313.7864361162 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0002762294 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 308.30530 a.u.^3 ( 45.68613 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787439977 1.787439977 1.787439977 O 1.787439977 1.787439977 0.000000000 O 1.787439977 0.000000000 1.787439977 O 0.000000000 1.787439977 1.787439977 Writing output data file aiida.save NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000006 0.000000 extrapolated charge 35.99150, renormalised to 36.00000 total cpu time spent up to now is 223.5 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 227.9 secs total energy = -313.78642927 Ry Harris-Foulkes estimate = -313.81085607 Ry estimated scf accuracy < 0.00000399 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 231.0 secs total energy = -313.78643597 Ry Harris-Foulkes estimate = -313.78644008 Ry estimated scf accuracy < 0.00001085 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 233.9 secs total energy = -313.78643653 Ry Harris-Foulkes estimate = -313.78643692 Ry estimated scf accuracy < 0.00000146 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 236.8 secs total energy = -313.78643625 Ry Harris-Foulkes estimate = -313.78643657 Ry estimated scf accuracy < 0.00000079 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.4 total cpu time spent up to now is 239.7 secs total energy = -313.78643622 Ry Harris-Foulkes estimate = -313.78643631 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 242.7 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643627 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 245.5 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 248.5 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 2.3E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-13, avg # of iterations = 2.0 total cpu time spent up to now is 251.4 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 5.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-13, avg # of iterations = 2.0 total cpu time spent up to now is 254.4 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 5.8E-12 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 257.3 secs total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 260.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -13.0311 -13.0311 -13.0084 -13.0084 -13.0084 -10.2795 -6.2227 -6.2227 2.8762 2.8762 2.8762 5.3670 8.7942 8.7942 8.7942 9.0323 9.0323 9.0323 14.6762 18.1672 18.1672 18.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1683 ( 2485 PWs) bands (ev): -13.0293 -13.0265 -13.0104 -13.0104 -13.0082 -10.0922 -6.5284 -6.2111 2.7871 3.0400 3.0400 5.4862 8.4851 8.4851 8.8341 8.8438 9.0026 9.0026 15.4561 16.7906 17.6648 17.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3365 ( 2485 PWs) bands (ev): -13.0258 -13.0177 -13.0145 -13.0145 -13.0078 -9.5882 -7.2670 -6.1877 2.9464 3.4341 3.4341 4.9408 7.6670 7.6670 8.4683 9.1284 9.1284 9.8552 14.7074 16.9683 16.9683 17.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 2496 PWs) bands (ev): -13.0242 -13.0167 -13.0167 -13.0133 -13.0077 -9.1633 -7.8077 -6.1759 3.3154 3.6851 3.6851 4.2913 7.2153 7.2153 8.2982 9.2025 9.2025 10.9681 13.3566 16.6820 16.6820 18.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 2484 PWs) bands (ev): -13.0266 -13.0232 -13.0137 -13.0102 -13.0101 -9.9062 -6.6245 -6.3666 2.2620 3.1988 3.8269 5.1091 8.0531 8.5000 8.5270 8.6789 9.2589 9.3356 16.0185 16.2623 17.1679 17.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 2489 PWs) bands (ev): -13.0235 -13.0199 -13.0146 -13.0143 -13.0099 -9.4056 -7.2386 -6.3908 2.2425 3.5791 3.8985 4.8913 7.3319 7.7799 8.5405 8.7703 9.2718 10.1972 14.8654 16.4989 16.7087 17.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 2496 PWs) bands (ev): -13.0239 -13.0212 -13.0164 -13.0102 -13.0097 -8.9774 -7.7529 -6.3757 2.7686 2.9887 3.8198 5.3719 6.7984 7.3462 8.6588 8.8629 9.1833 10.7847 14.1230 16.1867 16.4860 18.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0323 -13.0185 -13.0140 -13.0138 -13.0067 -8.9114 -7.2916 -6.8264 1.8832 3.0592 3.9236 5.7348 7.1497 7.9044 7.9947 8.0671 10.0129 10.3802 15.1973 15.6578 16.4283 18.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 2486 PWs) bands (ev): -13.0378 -13.0170 -13.0159 -13.0137 -13.0022 -8.4604 -7.6384 -6.9320 2.0626 2.3528 4.1380 6.4077 6.7004 7.6351 7.8431 8.1678 10.2052 10.3470 15.2628 15.5056 16.2554 19.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 2496 PWs) bands (ev): -13.0445 -13.0156 -13.0156 -13.0155 -12.9978 -7.8388 -7.5785 -7.5785 1.8416 2.0504 4.3344 6.7755 6.7755 7.5260 7.7968 7.7968 10.0722 10.6016 14.8195 16.2007 16.2007 21.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 2479 PWs) bands (ev): -13.0222 -13.0222 -13.0144 -13.0127 -13.0127 -9.7226 -6.5990 -6.5990 1.8072 3.9611 3.9611 4.7114 7.5183 7.5183 9.1826 9.1826 9.3928 9.4253 15.2536 16.4870 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 2494 PWs) bands (ev): -13.0212 -13.0210 -13.0171 -13.0146 -13.0109 -9.2285 -7.2066 -6.5473 1.6700 3.6149 4.3244 5.0743 6.4249 7.4906 8.7928 9.3462 9.4929 10.1513 14.4709 16.3764 17.1424 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 2490 PWs) bands (ev): -13.0245 -13.0221 -13.0175 -13.0133 -13.0075 -8.8004 -7.6980 -6.5210 1.9134 2.8998 4.6343 5.6066 5.8509 7.6424 8.3752 9.4145 9.4627 10.3441 14.6632 15.5743 17.0549 18.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 2498 PWs) bands (ev): -13.0316 -13.0198 -13.0192 -13.0136 -13.0057 -8.7508 -7.2455 -6.8963 1.1890 2.9883 4.8974 5.4908 6.0435 6.9406 9.1640 9.2103 9.7555 10.0455 14.6521 16.6787 16.7925 18.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 2478 PWs) bands (ev): -13.0368 -13.0221 -13.0189 -13.0123 -13.0015 -8.3125 -7.5837 -6.9591 1.1172 2.5595 5.1990 5.5039 5.8701 7.2111 8.8883 9.2810 9.3680 10.2403 15.5603 15.8440 16.9184 19.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 2500 PWs) bands (ev): -13.0434 -13.0218 -13.0218 -13.0109 -12.9976 -7.7300 -7.5240 -7.5240 0.8528 2.3328 5.4334 5.5990 5.5990 7.5339 8.8166 9.0103 9.0103 10.6086 15.8983 16.4911 16.4911 20.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 2485 PWs) bands (ev): -13.0315 -13.0289 -13.0289 -13.0044 -13.0044 -8.3234 -7.1509 -7.1509 0.3304 3.0956 4.8506 4.8506 6.6156 6.6156 8.4168 9.9289 9.9289 10.1869 15.2758 17.2534 17.2534 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 2468 PWs) bands (ev): -13.0358 -13.0336 -13.0289 -13.0039 -12.9998 -7.9233 -7.4704 -7.1023 0.0271 3.0098 4.5333 4.8630 6.5815 7.2349 7.6720 10.0022 10.0347 10.3613 16.3425 16.6794 17.5834 19.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 2468 PWs) bands (ev): -13.0409 -13.0337 -13.0337 -13.0015 -12.9972 -7.4891 -7.4118 -7.4118 -0.3854 3.1523 4.4697 4.4697 6.7425 6.9176 7.5499 10.1938 10.1938 10.6226 17.2300 17.2300 17.2810 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 2440 PWs) bands (ev): -13.0396 -13.0396 -13.0396 -12.9969 -12.9969 -7.3540 -7.3540 -7.3540 -0.8860 4.0512 4.0512 4.0512 5.3665 7.5579 7.5579 10.6297 10.6297 10.6297 17.7810 17.7810 17.7810 19.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1291 ev ! total energy = -313.78643626 Ry Harris-Foulkes estimate = -313.78643626 Ry estimated scf accuracy < 5.9E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73124209 Ry hartree contribution = 85.28449508 Ry xc contribution = -80.51636876 Ry ewald contribution = -211.82332049 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000005 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000005 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000005 0.00 0.00 -0.01 kinetic stress (kbar) 18998.81 0.00 0.00 0.00 18998.81 0.00 0.00 0.00 18998.81 local stress (kbar) 4229.57 -0.00 -0.00 -0.00 4229.57 -0.00 -0.00 -0.00 4229.57 nonloc. stress (kbar) 5347.42 0.00 0.00 0.00 5347.42 0.00 0.00 0.00 5347.42 hartree stress (kbar) 13564.24 -0.00 0.00 -0.00 13564.24 0.00 0.00 0.00 13564.24 exc-cor stress (kbar) 6202.83 0.00 0.00 0.00 6202.83 -0.00 0.00 -0.00 6202.83 corecor stress (kbar) -14653.02 -0.00 -0.00 -0.00 -14653.02 0.00 -0.00 0.00 -14653.02 ewald stress (kbar) -33689.85 -0.00 0.00 -0.00 -33689.85 -0.00 0.00 -0.00 -33689.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 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 = -313.7864362606 Ry Begin final coordinates new unit-cell volume = 308.30530 a.u.^3 ( 45.68613 Ang^3 ) CELL_PARAMETERS (angstrom) 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 0.000000000 0.000000000 0.000000000 3.574879954 ATOMIC_POSITIONS (angstrom) Ge 0.000000000 0.000000000 0.000000000 Si 1.787439977 1.787439977 1.787439977 O 1.787439977 1.787439977 0.000000000 O 1.787439977 0.000000000 1.787439977 O 0.000000000 1.787439977 1.787439977 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 2185 877 261 76693 19381 3239 bravais-lattice index = 0 lattice parameter (alat) = 6.8199 a.u. unit-cell volume = 308.3053 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 22 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)= 6.819877 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) = ( 0.990567 0.000000 0.000000 ) a(2) = ( 0.000000 0.990567 0.000000 ) a(3) = ( 0.000000 0.000000 0.990567 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.009523 0.000000 0.000000 ) b(2) = ( 0.000000 1.009523 0.000000 ) b(3) = ( 0.000000 0.000000 1.009523 ) PseudoPot. # 1 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. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Si read from file: ./pseudo/si_pbesol_v1.uspp.F.UPF MD5 check sum: ef58ba74faed4df802eb8a9742fc00a8 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ge 14.00 72.64000 Ge( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 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 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4952834 0.4952834 0.4952834 ) 3 O tau( 3) = ( 0.4952834 0.4952834 0.0000000 ) 4 O tau( 4) = ( 0.4952834 0.0000000 0.4952834 ) 5 O tau( 5) = ( 0.0000000 0.4952834 0.4952834 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si 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 0.1682538), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3365077), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5047615), wk = 0.0277778 k( 5) = ( 0.0000000 0.1682538 0.1682538), wk = 0.1111111 k( 6) = ( 0.0000000 0.1682538 0.3365077), wk = 0.2222222 k( 7) = ( 0.0000000 0.1682538 -0.5047615), wk = 0.1111111 k( 8) = ( 0.0000000 0.3365077 0.3365077), wk = 0.1111111 k( 9) = ( 0.0000000 0.3365077 -0.5047615), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5047615 -0.5047615), wk = 0.0277778 k( 11) = ( 0.1682538 0.1682538 0.1682538), wk = 0.0740741 k( 12) = ( 0.1682538 0.1682538 0.3365077), wk = 0.2222222 k( 13) = ( 0.1682538 0.1682538 -0.5047615), wk = 0.1111111 k( 14) = ( 0.1682538 0.3365077 0.3365077), wk = 0.2222222 k( 15) = ( 0.1682538 0.3365077 -0.5047615), wk = 0.2222222 k( 16) = ( 0.1682538 -0.5047615 -0.5047615), wk = 0.0555556 k( 17) = ( 0.3365077 0.3365077 0.3365077), wk = 0.0740741 k( 18) = ( 0.3365077 0.3365077 -0.5047615), wk = 0.1111111 k( 19) = ( 0.3365077 -0.5047615 -0.5047615), wk = 0.0555556 k( 20) = ( -0.5047615 -0.5047615 -0.5047615), 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: 76693 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19381 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2469, 22) NL pseudopotentials 2.83 Mb ( 2469, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.59 Mb ( 76693) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2469, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 75, 22) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99854, renormalised to 36.00000 Starting wfc are 25 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 289.3 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.8 total cpu time spent up to now is 292.7 secs total energy = -313.33415305 Ry Harris-Foulkes estimate = -314.09155641 Ry estimated scf accuracy < 1.00720904 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.5 total cpu time spent up to now is 295.6 secs total energy = -313.53961360 Ry Harris-Foulkes estimate = -314.09280726 Ry estimated scf accuracy < 1.15606075 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 298.3 secs total energy = -313.78414962 Ry Harris-Foulkes estimate = -313.78822977 Ry estimated scf accuracy < 0.00858431 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.1 total cpu time spent up to now is 301.1 secs total energy = -313.78620323 Ry Harris-Foulkes estimate = -313.78632745 Ry estimated scf accuracy < 0.00039476 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 303.9 secs total energy = -313.78620704 Ry Harris-Foulkes estimate = -313.78625383 Ry estimated scf accuracy < 0.00008731 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 306.6 secs total energy = -313.78621529 Ry Harris-Foulkes estimate = -313.78621758 Ry estimated scf accuracy < 0.00000368 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 309.4 secs total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621655 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 312.1 secs total energy = -313.78621645 Ry Harris-Foulkes estimate = -313.78621649 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 314.9 secs total energy = -313.78621646 Ry Harris-Foulkes estimate = -313.78621646 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-13, avg # of iterations = 3.5 total cpu time spent up to now is 317.8 secs total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 5.9E-12 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.4 total cpu time spent up to now is 320.5 secs total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 323.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2469 PWs) bands (ev): -13.0320 -13.0320 -13.0092 -13.0092 -13.0092 -10.2796 -6.2228 -6.2228 2.8762 2.8762 2.8762 5.3671 8.7941 8.7941 8.7941 9.0323 9.0323 9.0323 14.6762 18.1672 18.1672 18.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1683 ( 2425 PWs) bands (ev): -13.0301 -13.0273 -13.0111 -13.0111 -13.0090 -10.0922 -6.5284 -6.2112 2.7871 3.0400 3.0400 5.4862 8.4851 8.4851 8.8341 8.8438 9.0025 9.0025 15.4561 16.7906 17.6648 17.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3365 ( 2420 PWs) bands (ev): -13.0266 -13.0184 -13.0153 -13.0153 -13.0087 -9.5882 -7.2671 -6.1877 2.9464 3.4341 3.4341 4.9408 7.6670 7.6670 8.4683 9.1284 9.1284 9.8552 14.7074 16.9683 16.9683 17.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 2416 PWs) bands (ev): -13.0247 -13.0173 -13.0173 -13.0141 -13.0085 -9.1633 -7.8077 -6.1759 3.3154 3.6851 3.6851 4.2913 7.2153 7.2153 8.2981 9.2026 9.2026 10.9681 13.3566 16.6820 16.6820 18.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 2420 PWs) bands (ev): -13.0273 -13.0240 -13.0144 -13.0111 -13.0109 -9.9062 -6.6246 -6.3666 2.2620 3.1987 3.8269 5.1091 8.0531 8.4999 8.5270 8.6789 9.2589 9.3356 16.0185 16.2623 17.1679 17.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 2414 PWs) bands (ev): -13.0242 -13.0206 -13.0153 -13.0150 -13.0106 -9.4056 -7.2386 -6.3909 2.2425 3.5791 3.8985 4.8913 7.3319 7.7799 8.5405 8.7703 9.2718 10.1972 14.8654 16.4989 16.7087 17.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 2424 PWs) bands (ev): -13.0246 -13.0219 -13.0171 -13.0110 -13.0105 -8.9774 -7.7529 -6.3757 2.7686 2.9887 3.8198 5.3719 6.7984 7.3462 8.6588 8.8629 9.1833 10.7847 14.1230 16.1867 16.4860 18.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 2398 PWs) bands (ev): -13.0330 -13.0191 -13.0146 -13.0145 -13.0073 -8.9114 -7.2916 -6.8264 1.8832 3.0592 3.9236 5.7348 7.1497 7.9044 7.9947 8.0671 10.0129 10.3803 15.1974 15.6578 16.4283 18.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 2412 PWs) bands (ev): -13.0385 -13.0177 -13.0166 -13.0143 -13.0030 -8.4604 -7.6385 -6.9320 2.0626 2.3528 4.1380 6.4077 6.7004 7.6351 7.8431 8.1678 10.2052 10.3470 15.2628 15.5056 16.2554 19.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 2408 PWs) bands (ev): -13.0452 -13.0163 -13.0163 -13.0161 -12.9986 -7.8389 -7.5785 -7.5785 1.8416 2.0504 4.3344 6.7755 6.7755 7.5260 7.7968 7.7968 10.0723 10.6016 14.8195 16.2007 16.2007 21.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 2394 PWs) bands (ev): -13.0229 -13.0229 -13.0150 -13.0134 -13.0134 -9.7227 -6.5991 -6.5991 1.8072 3.9612 3.9612 4.7114 7.5183 7.5183 9.1826 9.1826 9.3928 9.4254 15.2536 16.4870 17.2092 17.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 2418 PWs) bands (ev): -13.0219 -13.0217 -13.0178 -13.0153 -13.0116 -9.2285 -7.2066 -6.5473 1.6700 3.6150 4.3244 5.0743 6.4249 7.4906 8.7928 9.3462 9.4929 10.1514 14.4709 16.3764 17.1424 17.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 2428 PWs) bands (ev): -13.0253 -13.0229 -13.0183 -13.0141 -13.0082 -8.8004 -7.6980 -6.5210 1.9134 2.8998 4.6343 5.6066 5.8509 7.6424 8.3752 9.4145 9.4627 10.3441 14.6632 15.5743 17.0549 18.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 2424 PWs) bands (ev): -13.0323 -13.0205 -13.0198 -13.0143 -13.0064 -8.7508 -7.2455 -6.8964 1.1890 2.9883 4.8974 5.4908 6.0435 6.9406 9.1640 9.2103 9.7555 10.0455 14.6521 16.6787 16.7925 18.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 2416 PWs) bands (ev): -13.0376 -13.0229 -13.0197 -13.0131 -13.0023 -8.3125 -7.5837 -6.9591 1.1172 2.5595 5.1990 5.5039 5.8701 7.2111 8.8883 9.2810 9.3680 10.2403 15.5603 15.8440 16.9184 19.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 2432 PWs) bands (ev): -13.0441 -13.0225 -13.0225 -13.0116 -12.9984 -7.7300 -7.5240 -7.5240 0.8528 2.3328 5.4334 5.5990 5.5990 7.5339 8.8166 9.0102 9.0102 10.6085 15.8983 16.4911 16.4911 20.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 2419 PWs) bands (ev): -13.0322 -13.0297 -13.0297 -13.0051 -13.0051 -8.3235 -7.1509 -7.1509 0.3304 3.0956 4.8506 4.8506 6.6156 6.6156 8.4168 9.9289 9.9289 10.1869 15.2758 17.2534 17.2534 18.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 2400 PWs) bands (ev): -13.0366 -13.0343 -13.0296 -13.0046 -13.0006 -7.9233 -7.4705 -7.1024 0.0271 3.0098 4.5333 4.8630 6.5815 7.2349 7.6720 10.0022 10.0347 10.3613 16.3425 16.6794 17.5834 19.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 2408 PWs) bands (ev): -13.0417 -13.0345 -13.0345 -13.0023 -12.9979 -7.4891 -7.4118 -7.4118 -0.3854 3.1523 4.4697 4.4697 6.7425 6.9176 7.5499 10.1938 10.1938 10.6226 17.2300 17.2300 17.2810 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 2440 PWs) bands (ev): -13.0406 -13.0406 -13.0406 -12.9978 -12.9978 -7.3540 -7.3540 -7.3540 -0.8861 4.0512 4.0512 4.0512 5.3666 7.5578 7.5578 10.6297 10.6297 10.6297 17.7809 17.7809 17.7809 19.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1289 ev ! total energy = -313.78621647 Ry Harris-Foulkes estimate = -313.78621647 Ry estimated scf accuracy < 2.2E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -106.73044605 Ry hartree contribution = 85.28371637 Ry xc contribution = -80.51616628 Ry ewald contribution = -211.82332049 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... 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) 18999.23 0.00 0.00 0.00 18999.23 0.00 0.00 0.00 18999.23 local stress (kbar) 4229.52 -0.00 -0.00 -0.00 4229.52 0.00 -0.00 0.00 4229.52 nonloc. stress (kbar) 5346.67 0.00 0.00 0.00 5346.67 0.00 0.00 0.00 5346.67 hartree stress (kbar) 13564.11 0.00 -0.00 0.00 13564.11 -0.00 -0.00 -0.00 13564.11 exc-cor stress (kbar) 6202.84 0.00 -0.00 0.00 6202.84 -0.00 -0.00 -0.00 6202.84 corecor stress (kbar) -14653.07 0.00 0.00 0.00 -14653.07 0.00 0.00 0.00 -14653.07 ewald stress (kbar) -33689.85 -0.00 0.00 -0.00 -33689.85 -0.00 0.00 -0.00 -33689.85 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 11.59s CPU 11.73s WALL ( 2 calls) electrons : 177.30s CPU 179.38s WALL ( 5 calls) update_pot : 22.61s CPU 22.78s WALL ( 3 calls) forces : 35.02s CPU 35.21s WALL ( 5 calls) stress : 80.76s CPU 81.36s WALL ( 5 calls) Called by init_run: wfcinit : 0.36s CPU 0.36s WALL ( 2 calls) potinit : 1.92s CPU 1.94s WALL ( 2 calls) Called by electrons: c_bands : 28.53s CPU 28.93s WALL ( 62 calls) sum_band : 61.38s CPU 62.05s WALL ( 62 calls) v_of_rho : 8.36s CPU 8.58s WALL ( 66 calls) v_h : 0.50s CPU 0.51s WALL ( 66 calls) v_xc : 8.94s CPU 9.16s WALL ( 76 calls) newd : 83.06s CPU 83.71s WALL ( 66 calls) mix_rho : 1.27s CPU 1.29s WALL ( 62 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.86s WALL ( 408 calls) cegterg : 25.77s CPU 26.05s WALL ( 186 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 186 calls) addusdens : 53.17s CPU 53.78s WALL ( 62 calls) Called by *egterg: h_psi : 21.39s CPU 21.54s WALL ( 579 calls) s_psi : 1.19s CPU 1.17s WALL ( 579 calls) g_psi : 0.17s CPU 0.18s WALL ( 387 calls) cdiaghg : 0.42s CPU 0.45s WALL ( 561 calls) cegterg:over : 0.88s CPU 0.88s WALL ( 387 calls) cegterg:upda : 0.64s CPU 0.64s WALL ( 387 calls) cegterg:last : 0.37s CPU 0.36s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 19.03s CPU 19.16s WALL ( 579 calls) h_psi:vnl : 2.24s CPU 2.28s WALL ( 579 calls) add_vuspsi : 1.13s CPU 1.19s WALL ( 579 calls) General routines calbec : 1.60s CPU 1.58s WALL ( 795 calls) fft : 5.81s CPU 5.92s WALL ( 1168 calls) ffts : 0.12s CPU 0.14s WALL ( 128 calls) fftw : 19.20s CPU 19.30s WALL ( 25266 calls) interpolate : 1.00s CPU 1.00s WALL ( 128 calls) Parallel routines fft_scatter : 2.32s CPU 2.40s WALL ( 26562 calls) PWSCF : 5m31.69s CPU 5m36.96s WALL This run was terminated on: 18:45: 8 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915579 resources: utime ~2673s, stime ~15s, Rss ~123216, inblocks ~224263, outblocks ~156043 ; . 226 aiida/nodes/f1/f1/bc16-2a41-4f60-bee0-838bc037e243/path/data-file.xml 0d4fbafa49184508ed36d018f01f2397 d2b02eda32833fa72e87f2af9cea35486735b41d ? ? ;
T T F F None free 6.819877465274869E+000 6.819877465274869E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.755544070206178E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.755544070206178E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.755544070206178E+000 1.009523051644710E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009523051644710E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009523051644710E+000 5 3 Ge 7.264000000000000E+001 ge_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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