#------------------------------------------------------------------------------ #$Date: 2016-11-16 15:29:20 +0200 (Wed, 16 Nov 2016) $ #$Revision: 1658 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000015.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_10000015 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 'O3 Si Sr' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.6528998814 _cell_length_b 3.6528998814 _cell_length_c 3.6528998814 _cod_data_source_file deposit.cif _cod_data_source_block 0 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 170.94 _tcod_database_code 10000015 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -2407.19815523 _dft_1e_energy -102.024332909 _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 32.0 _dft_correlation_energy -610.135626296 _dft_ewald_energy -2067.67715595 _dft_fermi_energy 12.564832322 _dft_hartree_energy 372.638959918 _dft_kinetic_energy_cutoff_charge_density 8163.41503518 _dft_kinetic_energy_cutoff_EEX 8163.41503518 _dft_kinetic_energy_cutoff_wavefunctions 816.341503518 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x,z y,-x,-z -x,-y,z x,y,-z y,-x,z -y,x,-z x,-y,-z -x,y,z -y,-x,-z y,x,z -x,y,-z x,-y,z y,x,-z -y,-x,z z,x,y -z,-x,-y z,-y,x -z,y,-x z,-x,-y -z,x,y z,y,-x -z,-y,x -z,x,-y z,-x,y -z,-y,-x z,y,x -z,-x,y z,x,-y -z,y,x z,-y,-x y,z,x -y,-z,-x x,z,-y -x,-z,y -y,z,-x y,-z,x -x,z,y x,-z,-y -y,-z,x y,z,-x -x,-z,-y x,z,y y,-z,-x -y,z,x x,-z,y -x,z,-y loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Sr1 0.0 0.0 0.0 Sr 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' 3972adc6-7166-4e6c-8f1e-7078d4b2bbfd ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' b5d0c8e9-7a1b-4aef-aa9c-b32ae4c3127e ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' d8895d22-89ee-40cb-8437-7ee4162db4db ; ; ; ; ; ; 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 77198d336e387c07e320b2b1b757edae 64d75b31b8c0e2870e7789513f3a3922689d9d39 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "3972adc6-7166-4e6c-8f1e-7078d4b2bbfd"}' . 3 0/.aiida/job_tmpl.json 848331127462287bfe1c444250cff6de b61262be02365177230b6d57508b04d7c1863b33 ? 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-34174", "stdin_name": null}' . 4 0/_aiidasubmit.sh 8e2a760b1ef56cc091e7f1410f444960 ac4a209ca6d88ad7c890e7bf9554733fe04dc2ea ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34174" #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 47c1bd9837342f26cb03f2444e487aaa 4ea2d34eabc5a7fd1bb7f4674d5611d2911b3d02 ? 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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Si 1.8474379850 1.8474379850 1.8474379850 O 1.8474379850 1.8474379850 0.0000000000 O 1.8474379850 0.0000000000 1.8474379850 O 0.0000000000 1.8474379850 1.8474379850 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6948759700 0.0000000000 0.0000000000 0.0000000000 3.6948759700 0.0000000000 0.0000000000 0.0000000000 3.6948759700 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out eae7fb0a8d70931816fc9b52312146e8 9ecf6f829c30ccca692227da5a9b7d6ee2e64985 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:37:27 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 2337 941 285 84439 21367 3575 bravais-lattice index = 0 lattice parameter (alat) = 6.9823 a.u. unit-cell volume = 340.4052 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.982304 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr 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 Sr 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: 84439 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21367 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2721, 20) NL pseudopotentials 3.11 Mb ( 2721, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 84439) G-vector shells 0.64 Mb ( 84439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2721, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063623 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.369E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 6.463E-02 0.000E+00 total cpu time spent up to now is 13.3 secs total energy = -176.49530336 Ry Harris-Foulkes estimate = -177.22175505 Ry estimated scf accuracy < 0.97115129 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 3.2 negative rho (up, down): 6.567E-02 0.000E+00 total cpu time spent up to now is 16.7 secs total energy = -176.73299588 Ry Harris-Foulkes estimate = -177.18577363 Ry estimated scf accuracy < 0.92541771 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 2.0 negative rho (up, down): 6.653E-02 0.000E+00 total cpu time spent up to now is 20.0 secs total energy = -176.92088323 Ry Harris-Foulkes estimate = -176.92188835 Ry estimated scf accuracy < 0.00361462 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 6.5 negative rho (up, down): 6.644E-02 0.000E+00 total cpu time spent up to now is 23.7 secs total energy = -176.92306359 Ry Harris-Foulkes estimate = -176.92309070 Ry estimated scf accuracy < 0.00009541 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.5 negative rho (up, down): 6.634E-02 0.000E+00 total cpu time spent up to now is 27.0 secs total energy = -176.92307770 Ry Harris-Foulkes estimate = -176.92307868 Ry estimated scf accuracy < 0.00000791 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.1 negative rho (up, down): 6.636E-02 0.000E+00 total cpu time spent up to now is 30.4 secs total energy = -176.92307892 Ry Harris-Foulkes estimate = -176.92307967 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 1.4 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 33.6 secs total energy = -176.92307892 Ry Harris-Foulkes estimate = -176.92307904 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 2.0 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 36.9 secs total energy = -176.92307897 Ry Harris-Foulkes estimate = -176.92307898 Ry estimated scf accuracy < 8.8E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 2.6 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 40.3 secs total energy = -176.92307897 Ry Harris-Foulkes estimate = -176.92307897 Ry estimated scf accuracy < 5.6E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 2.1 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 43.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -21.1627 -8.8376 -5.7891 -5.7891 -3.3126 -3.3126 -3.3126 4.2637 4.2637 4.2637 9.3298 9.3298 9.3298 10.0741 10.0741 10.0741 13.2914 16.4081 16.4081 18.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -21.1474 -8.7972 -6.1239 -5.7721 -3.2719 -3.2719 -3.0416 4.2607 4.2607 4.2723 9.0244 9.1178 9.1178 9.4039 9.8945 9.8945 14.1344 16.9520 17.0079 18.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -21.1165 -8.7157 -6.6375 -5.7377 -3.1880 -3.1880 -2.6907 4.2404 4.2404 4.4463 8.2640 8.5018 8.8056 8.8056 9.5110 9.5110 15.8524 18.1990 18.2773 19.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2666 PWs) bands (ev): -21.1010 -8.6751 -6.8496 -5.7203 -3.1447 -3.1447 -2.5776 4.2219 4.2219 4.6457 7.6812 8.2718 8.7159 8.7159 9.2886 9.2886 17.0134 18.8166 19.1063 19.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2690 PWs) bands (ev): -21.1328 -8.7304 -6.2722 -5.9160 -3.2338 -3.1004 -2.9985 3.6058 4.2901 5.0323 8.3365 8.8755 8.9032 9.3423 9.6832 10.0522 14.7371 17.3002 17.5093 19.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2664 PWs) bands (ev): -21.1033 -8.5819 -6.7354 -5.9239 -3.1553 -3.0742 -2.7613 3.3088 4.3408 5.6347 7.4462 8.4011 8.5808 9.2308 9.2622 9.8305 16.2234 18.2940 18.7972 19.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2680 PWs) bands (ev): -21.0885 -8.4964 -6.9607 -5.9063 -3.1149 -3.0787 -2.6832 3.2819 4.3606 5.8752 7.0150 8.2756 8.4968 8.9593 9.2512 9.5558 17.3553 18.9878 19.6387 19.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2682 PWs) bands (ev): -21.0767 -8.2419 -6.9865 -6.2765 -3.0882 -2.9146 -2.8756 2.7275 4.5659 6.5245 6.7839 8.1994 8.4782 8.6404 9.2788 10.2687 17.2671 18.8102 20.1294 20.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -21.0633 -7.9886 -7.1739 -6.4640 -3.0539 -2.9465 -2.8327 2.5571 4.6943 6.1578 7.2580 8.0894 8.2741 8.6733 9.0983 10.3745 18.3456 19.3913 19.9763 20.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2680 PWs) bands (ev): -21.0506 -7.2765 -7.2765 -7.2166 -3.0228 -2.8797 -2.8797 2.2981 4.9067 5.8229 7.8983 7.8983 7.9931 8.8766 8.8766 10.6858 19.6532 19.7368 19.8407 20.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2683 PWs) bands (ev): -21.1188 -8.6474 -6.2165 -6.2165 -3.1465 -3.1465 -2.8956 3.0099 5.0576 5.0576 8.1187 8.3452 8.3452 9.6620 9.9405 9.9405 15.1707 17.6752 17.6752 19.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2667 PWs) bands (ev): -21.0907 -8.4505 -6.7485 -6.0974 -3.2483 -3.0155 -2.7879 2.5890 5.1045 5.9127 7.2557 7.8303 8.3266 9.6231 9.7047 9.7681 16.4519 18.5243 18.7532 19.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -21.0765 -8.3243 -7.0095 -6.0333 -3.3047 -2.9222 -2.8160 2.5071 5.1258 6.2382 6.8830 7.6636 8.5373 9.2823 9.5102 9.6840 17.5414 19.2522 19.4024 20.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -21.0652 -8.1105 -6.8952 -6.3793 -3.2938 -3.0768 -2.8390 1.9309 5.5699 6.6596 6.8320 7.7899 7.8878 9.5125 9.7025 10.2719 17.2749 18.9520 19.4300 19.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -21.0524 -7.8393 -7.1169 -6.4651 -3.3364 -3.0184 -2.9479 1.7138 5.7025 6.4112 7.2732 7.6469 8.0196 9.3902 9.5611 10.4021 18.2065 19.2683 19.6489 19.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2688 PWs) bands (ev): -21.0402 -7.1749 -7.1749 -7.1227 -3.2225 -3.0866 -3.0866 1.4140 5.9275 6.2144 7.6536 7.6536 8.0004 9.4384 9.4384 10.7131 19.0391 19.1583 19.1583 20.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2674 PWs) bands (ev): -21.0420 -7.7612 -6.6889 -6.6889 -3.4221 -3.4221 -3.0266 1.0310 6.8307 6.9493 6.9493 7.5390 7.5390 10.1090 10.1090 10.3918 17.4054 18.8488 18.8488 19.8470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2646 PWs) bands (ev): -21.0304 -7.4360 -7.0008 -6.5697 -3.6096 -3.3659 -3.2286 0.6893 6.8560 7.0335 7.3765 7.3964 7.8064 10.1525 10.1802 10.5358 17.7966 18.2865 18.7039 20.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2656 PWs) bands (ev): -21.0193 -6.9422 -6.9422 -6.9178 -3.5870 -3.5211 -3.5211 0.2830 6.9845 7.3765 7.4327 7.4327 8.0151 10.3470 10.3470 10.7689 17.8676 17.8817 17.8817 20.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2608 PWs) bands (ev): -21.0088 -6.8049 -6.8049 -6.8049 -3.7551 -3.7551 -3.7551 -0.1721 7.3679 7.3679 7.3679 8.0225 8.0225 10.7974 10.7974 10.7974 17.3030 17.3030 17.3030 21.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.1343 ev ! total energy = -176.92307897 Ry Harris-Foulkes estimate = -176.92307897 Ry estimated scf accuracy < 6.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -9.94661196 Ry hartree contribution = 27.98504674 Ry xc contribution = -44.71652079 Ry ewald contribution = -150.24499297 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.637E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.637E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -69.82 -0.00047464 0.00000000 0.00000000 -69.82 0.00 0.00 0.00000000 -0.00047464 0.00000000 0.00 -69.82 0.00 0.00000000 0.00000000 -0.00047464 0.00 0.00 -69.82 kinetic stress (kbar) 19963.86 0.00 0.00 0.00 19963.86 0.00 0.00 0.00 19963.86 local stress (kbar) -4561.15 -0.00 0.00 -0.00 -4561.15 -0.00 0.00 -0.00 -4561.15 nonloc. stress (kbar) 7294.94 0.00 0.00 0.00 7294.94 0.00 0.00 0.00 7294.94 hartree stress (kbar) 4031.22 0.00 -0.00 0.00 4031.22 0.00 -0.00 0.00 4031.22 exc-cor stress (kbar) 300.22 -0.00 0.00 -0.00 300.22 0.00 0.00 0.00 300.22 corecor stress (kbar) -5456.28 -0.00 -0.00 -0.00 -5456.28 -0.00 -0.00 -0.00 -5456.28 ewald stress (kbar) -21642.64 0.00 -0.00 0.00 -21642.64 -0.00 -0.00 -0.00 -21642.64 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -176.9230789746 Ry new trust radius = 0.0437855214 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 328.43074 a.u.^3 ( 48.66841 Ang^3 ) CELL_PARAMETERS (angstrom) 3.651032764 0.000000000 0.000000000 0.000000000 3.651032764 0.000000000 0.000000000 0.000000000 3.651032764 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.825516382 1.825516382 1.825516382 O 1.825516382 1.825516382 0.000000000 O 1.825516382 0.000000000 1.825516382 O 0.000000000 1.825516382 1.825516382 Writing output data file aiida.save Check: negative starting charge= -0.063623 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.063354 negative rho (up, down): 6.382E-02 0.000E+00 extrapolated charge 30.83444, renormalised to 32.00000 total cpu time spent up to now is 81.8 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 negative rho (up, down): 6.748E-02 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = -176.80481451 Ry Harris-Foulkes estimate = -177.33847488 Ry estimated scf accuracy < 0.09344382 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.9 negative rho (up, down): 6.711E-02 0.000E+00 total cpu time spent up to now is 89.2 secs total energy = -176.90737502 Ry Harris-Foulkes estimate = -177.03685089 Ry estimated scf accuracy < 0.38120826 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 2.3 negative rho (up, down): 6.653E-02 0.000E+00 total cpu time spent up to now is 92.5 secs total energy = -176.92619011 Ry Harris-Foulkes estimate = -176.93886034 Ry estimated scf accuracy < 0.04537120 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.1 negative rho (up, down): 6.627E-02 0.000E+00 total cpu time spent up to now is 95.8 secs total energy = -176.92527898 Ry Harris-Foulkes estimate = -176.92849255 Ry estimated scf accuracy < 0.01195630 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 2.4 negative rho (up, down): 6.621E-02 0.000E+00 total cpu time spent up to now is 99.1 secs total energy = -176.92602220 Ry Harris-Foulkes estimate = -176.92649268 Ry estimated scf accuracy < 0.00203104 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-06, avg # of iterations = 1.6 negative rho (up, down): 6.612E-02 0.000E+00 total cpu time spent up to now is 102.4 secs total energy = -176.92564150 Ry Harris-Foulkes estimate = -176.92608448 Ry estimated scf accuracy < 0.00079311 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 2.5 negative rho (up, down): 6.613E-02 0.000E+00 total cpu time spent up to now is 105.8 secs total energy = -176.92587775 Ry Harris-Foulkes estimate = -176.92587875 Ry estimated scf accuracy < 0.00004426 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.8 negative rho (up, down): 6.615E-02 0.000E+00 total cpu time spent up to now is 109.0 secs total energy = -176.92587170 Ry Harris-Foulkes estimate = -176.92587999 Ry estimated scf accuracy < 0.00003999 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 negative rho (up, down): 6.616E-02 0.000E+00 total cpu time spent up to now is 112.3 secs total energy = -176.92586665 Ry Harris-Foulkes estimate = -176.92587269 Ry estimated scf accuracy < 0.00001801 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 2.0 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 115.6 secs total energy = -176.92586752 Ry Harris-Foulkes estimate = -176.92586837 Ry estimated scf accuracy < 0.00000196 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.0 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 118.9 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586785 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 2.8 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 122.3 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 5.1E-09 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 1.6 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 125.6 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-12, avg # of iterations = 2.0 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 128.9 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-13, avg # of iterations = 2.2 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 132.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -20.5407 -8.5301 -5.3380 -5.3380 -2.7200 -2.7200 -2.7200 4.6667 4.6667 4.6667 9.8039 9.8039 9.8039 10.6320 10.6320 10.6320 14.3564 16.9725 16.9725 18.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1687 ( 2677 PWs) bands (ev): -20.5222 -8.4952 -5.6995 -5.3190 -2.6721 -2.6721 -2.4140 4.6543 4.6543 4.6836 9.4780 9.5811 9.5811 9.9706 10.4397 10.4397 15.1727 17.5403 17.6044 19.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3373 ( 2677 PWs) bands (ev): -20.4848 -8.4295 -6.2409 -5.2806 -2.5727 -2.5727 -2.0222 4.6104 4.6104 4.8967 8.7911 8.9233 9.2672 9.2672 10.0234 10.0234 16.8885 18.8559 18.9382 19.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5060 ( 2666 PWs) bands (ev): -20.4659 -8.4000 -6.4587 -5.2612 -2.5211 -2.5211 -1.8982 4.5776 4.5776 5.1366 8.1670 8.6800 9.1911 9.1911 9.7752 9.7752 18.0733 19.5049 19.8205 20.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1687 0.1687 ( 2690 PWs) bands (ev): -20.5046 -8.4307 -5.8599 -5.4741 -2.6273 -2.4783 -2.3642 3.9975 4.6783 5.4509 8.7895 9.3524 9.3916 9.8191 10.2147 10.6056 15.7691 17.8995 18.1218 19.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1687 0.3373 ( 2664 PWs) bands (ev): -20.4690 -8.2905 -6.3490 -5.4815 -2.5345 -2.4467 -2.1016 3.7144 4.7139 6.0685 7.8913 8.8692 9.0218 9.7269 9.7421 10.3619 17.2584 18.9414 19.4721 20.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1687-0.5060 ( 2680 PWs) bands (ev): -20.4510 -8.2127 -6.5809 -5.4621 -2.4864 -2.4506 -2.0185 3.7056 4.7234 6.3194 7.4377 8.7366 8.9511 9.4257 9.7455 10.0547 18.4140 19.6731 20.3709 20.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373 0.3373 ( 2682 PWs) bands (ev): -20.4371 -7.9384 -6.6210 -5.8591 -2.4558 -2.2717 -2.2305 3.1532 4.9453 6.9197 7.2403 8.6127 8.9601 9.0982 9.7923 10.8001 18.2846 19.4895 20.8474 21.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373-0.5060 ( 2672 PWs) bands (ev): -20.4209 -7.6790 -6.8151 -6.0616 -2.4154 -2.3077 -2.1846 2.9960 5.0767 6.5300 7.7215 8.5060 8.6984 9.1804 9.6095 10.9039 19.3919 20.0846 20.7469 21.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5060-0.5060 ( 2680 PWs) bands (ev): -20.4058 -6.9278 -6.9278 -6.8626 -2.3790 -2.2346 -2.2346 2.7388 5.3044 6.1754 8.2976 8.2976 8.4629 9.4031 9.4031 11.2278 20.3863 20.4308 20.9634 21.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.1687 0.1687 ( 2683 PWs) bands (ev): -20.4878 -8.3479 -5.7990 -5.7990 -2.5290 -2.5290 -2.2463 3.3859 5.4710 5.4710 8.6179 8.7803 8.7803 10.1519 10.4822 10.4822 16.1968 18.2839 18.2839 20.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.1687 0.3373 ( 2667 PWs) bands (ev): -20.4539 -8.1538 -6.3641 -5.6685 -2.6417 -2.3822 -2.1281 2.9777 5.5053 6.3533 7.6957 8.2661 8.7724 10.1212 10.2364 10.2735 17.4802 19.1734 19.4145 20.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.1687-0.5060 ( 2672 PWs) bands (ev): -20.4367 -8.0319 -6.6349 -5.5981 -2.7047 -2.2722 -2.1699 2.9146 5.5194 6.6876 7.2947 8.1063 9.0039 9.7894 10.0040 10.1736 18.5881 19.9377 20.1301 21.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.3373 0.3373 ( 2677 PWs) bands (ev): -20.4234 -7.8009 -6.5227 -5.9689 -2.6948 -2.4542 -2.1852 2.3254 5.9884 7.0657 7.2895 8.2458 8.3233 10.0135 10.2179 10.7993 18.2882 19.6302 20.1599 20.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.3373-0.5060 ( 2672 PWs) bands (ev): -20.4080 -7.5213 -6.7542 -6.0611 -2.7420 -2.3951 -2.3048 2.1152 6.1242 6.8052 7.7367 8.0993 8.4731 9.8939 10.0650 10.9316 19.2162 20.0821 20.4127 20.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687-0.5060-0.5060 ( 2688 PWs) bands (ev): -20.3935 -6.8188 -6.8188 -6.7620 -2.6099 -2.4679 -2.4679 1.8100 6.3628 6.6079 8.0993 8.0993 8.4707 9.9493 9.9493 11.2569 19.8637 20.0380 20.0380 20.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373 0.3373 ( 2674 PWs) bands (ev): -20.3958 -7.4349 -6.2996 -6.2996 -2.8416 -2.8416 -2.4008 1.4057 7.2558 7.4076 7.4076 8.0027 8.0027 10.6336 10.6336 10.9188 18.3520 19.6151 19.6151 20.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373-0.5060 ( 2646 PWs) bands (ev): -20.3819 -7.0939 -6.6303 -6.1698 -3.0516 -2.7842 -2.6241 1.0556 7.2940 7.4877 7.8506 7.8774 8.2767 10.6724 10.7098 11.0700 18.6793 19.1091 19.5007 21.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373-0.5060-0.5060 ( 2656 PWs) bands (ev): -20.3688 -6.5680 -6.5680 -6.5414 -3.0260 -2.9547 -2.9547 0.6329 7.4509 7.8403 7.9188 7.9188 8.4864 10.8786 10.8786 11.3162 18.6749 18.7007 18.7007 21.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5060-0.5060-0.5060 ( 2608 PWs) bands (ev): -20.3564 -6.4190 -6.4190 -6.4190 -3.2159 -3.2159 -3.2159 0.1585 7.8678 7.8678 7.8678 8.4942 8.4942 11.3465 11.3465 11.3465 18.0971 18.0971 18.0971 22.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.6000 ev ! total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 7.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.38870252 Ry hartree contribution = 27.36202317 Ry xc contribution = -44.84998763 Ry ewald contribution = -152.04920086 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.618E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.618E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 3.76 0.00002557 0.00000000 0.00000000 3.76 0.00 0.00 0.00000000 0.00002557 0.00000000 0.00 3.76 0.00 0.00000000 0.00000000 0.00002557 0.00 0.00 3.76 kinetic stress (kbar) 20796.51 0.00 0.00 0.00 20796.51 0.00 0.00 0.00 20796.51 local stress (kbar) -4376.55 0.00 -0.00 0.00 -4376.55 -0.00 -0.00 -0.00 -4376.55 nonloc. stress (kbar) 7563.59 0.00 0.00 0.00 7563.59 0.00 0.00 0.00 7563.59 hartree stress (kbar) 4085.18 0.00 -0.00 0.00 4085.18 0.00 -0.00 0.00 4085.18 exc-cor stress (kbar) 294.59 0.00 -0.00 0.00 294.59 0.00 -0.00 0.00 294.59 corecor stress (kbar) -5658.47 0.00 0.00 0.00 -5658.47 -0.00 0.00 -0.00 -5658.47 ewald stress (kbar) -22701.09 -0.00 -0.00 -0.00 -22701.09 -0.00 -0.00 -0.00 -22701.09 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 = -176.9230789746 Ry enthalpy new = -176.9258678413 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0021754049 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 329.02246 a.u.^3 ( 48.75610 Ang^3 ) CELL_PARAMETERS (angstrom) 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.826612038 1.826612038 1.826612038 O 1.826612038 1.826612038 0.000000000 O 1.826612038 -0.000000000 1.826612038 O 0.000000000 1.826612038 1.826612038 Writing output data file aiida.save Check: negative starting charge= -0.063354 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.063370 negative rho (up, down): 6.630E-02 0.000E+00 extrapolated charge 32.05749, renormalised to 32.00000 total cpu time spent up to now is 170.8 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 6.613E-02 0.000E+00 total cpu time spent up to now is 174.2 secs total energy = -176.92557939 Ry Harris-Foulkes estimate = -176.90656104 Ry estimated scf accuracy < 0.00022392 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 3.5 negative rho (up, down): 6.615E-02 0.000E+00 total cpu time spent up to now is 177.7 secs total energy = -176.92583448 Ry Harris-Foulkes estimate = -176.92614569 Ry estimated scf accuracy < 0.00091727 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 2.1 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 181.0 secs total energy = -176.92587508 Ry Harris-Foulkes estimate = -176.92590799 Ry estimated scf accuracy < 0.00011585 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.1 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 184.2 secs total energy = -176.92587490 Ry Harris-Foulkes estimate = -176.92588125 Ry estimated scf accuracy < 0.00002888 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-08, avg # of iterations = 1.9 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 187.5 secs total energy = -176.92587482 Ry Harris-Foulkes estimate = -176.92587719 Ry estimated scf accuracy < 0.00000799 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.9 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 190.8 secs total energy = -176.92587467 Ry Harris-Foulkes estimate = -176.92587530 Ry estimated scf accuracy < 0.00000176 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 194.1 secs total energy = -176.92587484 Ry Harris-Foulkes estimate = -176.92587490 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 197.4 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 3.1 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 200.8 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 204.1 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 207.4 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 6.3E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-13, avg # of iterations = 1.2 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 210.6 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 6.1E-11 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 213.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -20.5722 -8.5459 -5.3610 -5.3610 -2.7499 -2.7499 -2.7499 4.6460 4.6460 4.6460 9.7797 9.7797 9.7797 10.6035 10.6035 10.6035 14.3020 16.9438 16.9438 18.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2677 PWs) bands (ev): -20.5539 -8.5107 -5.7211 -5.3421 -2.7024 -2.7024 -2.4458 4.6341 4.6341 4.6625 9.4549 9.5575 9.5575 9.9416 10.4118 10.4118 15.1196 17.5103 17.5740 18.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -20.5168 -8.4441 -6.2612 -5.3039 -2.6039 -2.6039 -2.0562 4.5915 4.5915 4.8738 8.7641 8.9018 9.2436 9.2436 9.9972 9.9972 16.8356 18.8224 18.9046 19.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2666 PWs) bands (ev): -20.4981 -8.4140 -6.4787 -5.2846 -2.5527 -2.5527 -1.9328 4.5594 4.5594 5.1116 8.1421 8.6592 9.1668 9.1668 9.7503 9.7503 18.0191 19.4698 19.7842 20.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2690 PWs) bands (ev): -20.5364 -8.4461 -5.8809 -5.4966 -2.6579 -2.5099 -2.3964 3.9775 4.6584 5.4295 8.7665 9.3295 9.3651 9.7948 10.1875 10.5773 15.7163 17.8690 18.0906 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2664 PWs) bands (ev): -20.5012 -8.3054 -6.3687 -5.5040 -2.5659 -2.4785 -2.1352 3.6937 4.6948 6.0463 7.8686 8.8453 8.9993 9.7015 9.7176 10.3347 17.2056 18.9084 19.4377 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2680 PWs) bands (ev): -20.4833 -8.2271 -6.6002 -5.4848 -2.5183 -2.4825 -2.0522 3.6840 4.7049 6.2967 7.4161 8.7130 8.9279 9.4019 9.7203 10.0292 18.3598 19.6382 20.3337 20.6346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2682 PWs) bands (ev): -20.4695 -7.9539 -6.6396 -5.8804 -2.4879 -2.3044 -2.2632 3.1314 4.9258 6.8995 7.2169 8.5916 8.9355 9.0748 9.7661 10.7729 18.2330 19.4546 20.8109 20.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2672 PWs) bands (ev): -20.4535 -7.6948 -6.8333 -6.0821 -2.4478 -2.3401 -2.2175 2.9736 5.0572 6.5109 7.6978 8.4848 8.6768 9.1545 9.5833 10.8769 19.3386 20.0494 20.7074 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2680 PWs) bands (ev): -20.4385 -6.9455 -6.9455 -6.8806 -2.4117 -2.2674 -2.2674 2.7163 5.2841 6.1574 8.2773 8.2773 8.4389 9.3761 9.3761 11.2002 20.3490 20.3955 20.9060 20.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 2683 PWs) bands (ev): -20.5198 -8.3632 -5.8203 -5.8203 -2.5603 -2.5603 -2.2793 3.3667 5.4498 5.4498 8.5925 8.7581 8.7581 10.1269 10.4545 10.4545 16.1443 18.2529 18.2529 20.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2667 PWs) bands (ev): -20.4862 -8.1689 -6.3837 -5.6904 -2.6725 -2.4143 -2.1617 2.9578 5.4848 6.3307 7.6733 8.2438 8.7497 10.0958 10.2092 10.2476 17.4277 19.1404 19.3809 20.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2672 PWs) bands (ev): -20.4692 -8.0467 -6.6540 -5.6203 -2.7351 -2.3053 -2.2027 2.8938 5.4993 6.6646 7.2737 8.0836 8.9800 9.7634 9.9788 10.1486 18.5346 19.9027 20.0933 21.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2677 PWs) bands (ev): -20.4560 -7.8167 -6.5417 -5.9898 -2.7251 -2.4858 -2.2185 2.3052 5.9670 7.0449 7.2661 8.2225 8.3010 9.9880 10.1916 10.7723 18.2365 19.5957 20.1229 20.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2672 PWs) bands (ev): -20.4407 -7.5375 -6.7727 -6.0816 -2.7720 -2.4267 -2.3375 2.0946 6.1026 6.7850 7.7130 8.0761 8.4499 9.8682 10.0393 10.9045 19.1648 20.0413 20.3738 20.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2688 PWs) bands (ev): -20.4263 -6.8369 -6.8369 -6.7804 -2.6410 -2.4992 -2.4992 1.7898 6.3406 6.5877 8.0765 8.0765 8.4467 9.9232 9.9232 11.2291 19.8226 19.9933 19.9933 20.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2674 PWs) bands (ev): -20.4286 -7.4515 -6.3195 -6.3195 -2.8710 -2.8710 -2.4325 1.3865 7.2340 7.3841 7.3841 7.9789 7.9789 10.6068 10.6068 10.8919 18.3039 19.5762 19.5762 20.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2646 PWs) bands (ev): -20.4149 -7.1113 -6.6491 -6.1902 -3.0798 -2.8136 -2.6547 1.0368 7.2715 7.4645 7.8263 7.8526 8.2526 10.6459 10.6827 11.0427 18.6346 19.0673 19.4601 21.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2656 PWs) bands (ev): -20.4018 -6.5870 -6.5870 -6.5606 -3.0543 -2.9833 -2.9833 0.6150 7.4269 7.8166 7.8937 7.8937 8.4623 10.8515 10.8515 11.2883 18.6339 18.6590 18.6590 21.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2608 PWs) bands (ev): -20.3895 -6.4386 -6.4386 -6.4386 -3.2431 -3.2431 -3.2431 0.1416 7.8421 7.8421 7.8421 8.4702 8.4702 11.3185 11.3185 11.3185 18.0567 18.0567 18.0567 22.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5588 ev ! total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 5.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -7.51784549 Ry hartree contribution = 27.39312603 Ry xc contribution = -44.84315810 Ry ewald contribution = -151.95799730 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.619E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.619E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000165 0.00000000 0.00000000 -0.24 0.00 0.00 0.00000000 -0.00000165 0.00000000 0.00 -0.24 0.00 0.00000000 0.00000000 -0.00000165 0.00 0.00 -0.24 kinetic stress (kbar) 20753.72 0.00 0.00 0.00 20753.72 0.00 0.00 0.00 20753.72 local stress (kbar) -4386.34 0.00 -0.00 0.00 -4386.34 -0.00 -0.00 -0.00 -4386.34 nonloc. stress (kbar) 7549.79 0.00 0.00 0.00 7549.79 0.00 0.00 0.00 7549.79 hartree stress (kbar) 4082.46 -0.00 -0.00 -0.00 4082.46 0.00 -0.00 0.00 4082.46 exc-cor stress (kbar) 294.91 0.00 0.00 0.00 294.91 -0.00 0.00 -0.00 294.91 corecor stress (kbar) -5648.12 -0.00 -0.00 -0.00 -5648.12 -0.00 -0.00 -0.00 -5648.12 ewald stress (kbar) -22646.67 -0.00 -0.00 -0.00 -22646.67 -0.00 -0.00 -0.00 -22646.67 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -176.9258748677 Ry Begin final coordinates new unit-cell volume = 329.02246 a.u.^3 ( 48.75610 Ang^3 ) CELL_PARAMETERS (angstrom) 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.826612038 1.826612038 1.826612038 O 1.826612038 1.826612038 0.000000000 O 1.826612038 -0.000000000 1.826612038 O 0.000000000 1.826612038 1.826612038 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 2261 901 277 81433 20479 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.9823 a.u. unit-cell volume = 329.0225 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.982304 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) = ( 0.988727 0.000000 0.000000 ) a(2) = ( 0.000000 0.988727 0.000000 ) a(3) = ( 0.000000 0.000000 0.988727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.011401 0.000000 0.000000 ) b(2) = ( 0.000000 1.011401 0.000000 ) b(3) = ( 0.000000 0.000000 1.011401 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4943636 0.4943636 0.4943636 ) 3 O tau( 3) = ( 0.4943636 0.4943636 0.0000000 ) 4 O tau( 4) = ( 0.4943636 -0.0000000 0.4943636 ) 5 O tau( 5) = ( 0.0000000 0.4943636 0.4943636 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr 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 0.1685669), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3371338), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5057007), wk = 0.0277778 k( 5) = ( 0.0000000 0.1685669 0.1685669), wk = 0.1111111 k( 6) = ( 0.0000000 0.1685669 0.3371338), wk = 0.2222222 k( 7) = ( 0.0000000 0.1685669 -0.5057007), wk = 0.1111111 k( 8) = ( 0.0000000 0.3371338 0.3371338), wk = 0.1111111 k( 9) = ( 0.0000000 0.3371338 -0.5057007), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5057007 -0.5057007), wk = 0.0277778 k( 11) = ( 0.1685669 0.1685669 0.1685669), wk = 0.0740741 k( 12) = ( 0.1685669 0.1685669 0.3371338), wk = 0.2222222 k( 13) = ( 0.1685669 0.1685669 -0.5057007), wk = 0.1111111 k( 14) = ( 0.1685669 0.3371338 0.3371338), wk = 0.2222222 k( 15) = ( 0.1685669 0.3371338 -0.5057007), wk = 0.2222222 k( 16) = ( 0.1685669 -0.5057007 -0.5057007), wk = 0.0555556 k( 17) = ( 0.3371338 0.3371338 0.3371338), wk = 0.0740741 k( 18) = ( 0.3371338 0.3371338 -0.5057007), wk = 0.1111111 k( 19) = ( 0.3371338 -0.5057007 -0.5057007), wk = 0.0555556 k( 20) = ( -0.5057007 -0.5057007 -0.5057007), 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063023 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.309E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 245.7 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.2 negative rho (up, down): 6.391E-02 0.000E+00 total cpu time spent up to now is 249.5 secs total energy = -176.50662236 Ry Harris-Foulkes estimate = -177.22905769 Ry estimated scf accuracy < 0.96580400 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.0 negative rho (up, down): 6.509E-02 0.000E+00 total cpu time spent up to now is 252.6 secs total energy = -176.74721391 Ry Harris-Foulkes estimate = -177.17617944 Ry estimated scf accuracy < 0.86680155 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 2.0 negative rho (up, down): 6.613E-02 0.000E+00 total cpu time spent up to now is 255.7 secs total energy = -176.92381185 Ry Harris-Foulkes estimate = -176.92474127 Ry estimated scf accuracy < 0.00346542 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.3 negative rho (up, down): 6.601E-02 0.000E+00 total cpu time spent up to now is 258.9 secs total energy = -176.92580450 Ry Harris-Foulkes estimate = -176.92584297 Ry estimated scf accuracy < 0.00011358 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.4 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 261.9 secs total energy = -176.92581719 Ry Harris-Foulkes estimate = -176.92581986 Ry estimated scf accuracy < 0.00001003 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.0 negative rho (up, down): 6.590E-02 0.000E+00 total cpu time spent up to now is 265.0 secs total energy = -176.92581897 Ry Harris-Foulkes estimate = -176.92582013 Ry estimated scf accuracy < 0.00000286 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-09, avg # of iterations = 1.9 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 267.9 secs total energy = -176.92581907 Ry Harris-Foulkes estimate = -176.92581919 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 271.0 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581914 Ry estimated scf accuracy < 9.2E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 274.0 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-13, avg # of iterations = 3.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 277.1 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-13, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 280.1 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 3.2E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 283.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5722 -8.5459 -5.3610 -5.3610 -2.7499 -2.7499 -2.7499 4.6460 4.6460 4.6460 9.7798 9.7798 9.7798 10.6035 10.6035 10.6035 14.3020 16.9438 16.9438 18.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2577 PWs) bands (ev): -20.5539 -8.5107 -5.7211 -5.3421 -2.7024 -2.7024 -2.4458 4.6341 4.6341 4.6625 9.4548 9.5575 9.5575 9.9417 10.4119 10.4119 15.1196 17.5104 17.5740 18.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5168 -8.4441 -6.2612 -5.3040 -2.6039 -2.6039 -2.0562 4.5915 4.5915 4.8738 8.7641 8.9018 9.2436 9.2436 9.9972 9.9972 16.8356 18.8224 18.9046 19.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2594 PWs) bands (ev): -20.4981 -8.4140 -6.4787 -5.2846 -2.5527 -2.5527 -1.9328 4.5594 4.5594 5.1116 8.1421 8.6592 9.1668 9.1668 9.7503 9.7503 18.0191 19.4699 19.7842 20.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2594 PWs) bands (ev): -20.5364 -8.4461 -5.8809 -5.4966 -2.6579 -2.5099 -2.3963 3.9775 4.6584 5.4295 8.7665 9.3295 9.3651 9.7948 10.1876 10.5773 15.7163 17.8690 18.0907 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2579 PWs) bands (ev): -20.5011 -8.3054 -6.3687 -5.5041 -2.5659 -2.4785 -2.1352 3.6937 4.6948 6.0463 7.8686 8.8453 8.9993 9.7016 9.7176 10.3347 17.2056 18.9084 19.4377 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2578 PWs) bands (ev): -20.4833 -8.2271 -6.6003 -5.4848 -2.5183 -2.4825 -2.0522 3.6840 4.7049 6.2967 7.4161 8.7131 8.9279 9.4019 9.7203 10.0292 18.3598 19.6382 20.3337 20.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2592 PWs) bands (ev): -20.4695 -7.9539 -6.6396 -5.8804 -2.4879 -2.3044 -2.2632 3.1314 4.9259 6.8995 7.2169 8.5916 8.9355 9.0748 9.7661 10.7730 18.2330 19.4546 20.8109 20.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2590 PWs) bands (ev): -20.4535 -7.6948 -6.8334 -6.0822 -2.4478 -2.3401 -2.2175 2.9736 5.0572 6.5109 7.6978 8.4847 8.6768 9.1545 9.5833 10.8769 19.3387 20.0494 20.7074 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2544 PWs) bands (ev): -20.4385 -6.9455 -6.9455 -6.8806 -2.4117 -2.2674 -2.2674 2.7163 5.2841 6.1574 8.2773 8.2773 8.4390 9.3761 9.3761 11.2002 20.3491 20.3955 20.9060 20.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 2593 PWs) bands (ev): -20.5198 -8.3632 -5.8203 -5.8203 -2.5603 -2.5603 -2.2793 3.3667 5.4498 5.4498 8.5924 8.7581 8.7581 10.1270 10.4545 10.4545 16.1443 18.2529 18.2529 20.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2584 PWs) bands (ev): -20.4862 -8.1690 -6.3837 -5.6904 -2.6724 -2.4143 -2.1617 2.9578 5.4848 6.3307 7.6733 8.2438 8.7497 10.0958 10.2092 10.2476 17.4277 19.1404 19.3809 20.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2596 PWs) bands (ev): -20.4692 -8.0468 -6.6540 -5.6203 -2.7351 -2.3052 -2.2027 2.8938 5.4993 6.6646 7.2737 8.0836 8.9800 9.7634 9.9788 10.1486 18.5346 19.9028 20.0933 21.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2577 PWs) bands (ev): -20.4559 -7.8167 -6.5417 -5.9898 -2.7251 -2.4858 -2.2185 2.3052 5.9670 7.0449 7.2662 8.2225 8.3010 9.9880 10.1916 10.7724 18.2365 19.5957 20.1229 20.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2586 PWs) bands (ev): -20.4407 -7.5375 -6.7727 -6.0817 -2.7720 -2.4267 -2.3375 2.0946 6.1026 6.7850 7.7130 8.0761 8.4499 9.8682 10.0393 10.9045 19.1648 20.0413 20.3739 20.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2556 PWs) bands (ev): -20.4263 -6.8370 -6.8370 -6.7804 -2.6410 -2.4992 -2.4992 1.7898 6.3406 6.5877 8.0765 8.0765 8.4467 9.9232 9.9232 11.2292 19.8226 19.9933 19.9933 20.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4286 -7.4515 -6.3195 -6.3195 -2.8710 -2.8710 -2.4325 1.3865 7.2340 7.3841 7.3841 7.9789 7.9789 10.6068 10.6068 10.8919 18.3039 19.5762 19.5762 20.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2560 PWs) bands (ev): -20.4148 -7.1114 -6.6491 -6.1902 -3.0798 -2.8136 -2.6547 1.0368 7.2715 7.4645 7.8263 7.8526 8.2526 10.6459 10.6827 11.0427 18.6346 19.0673 19.4602 21.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2548 PWs) bands (ev): -20.4018 -6.5870 -6.5870 -6.5606 -3.0543 -2.9832 -2.9832 0.6150 7.4269 7.8166 7.8937 7.8937 8.4624 10.8515 10.8515 11.2883 18.6339 18.6591 18.6591 21.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2512 PWs) bands (ev): -20.3895 -6.4386 -6.4386 -6.4386 -3.2431 -3.2431 -3.2431 0.1416 7.8421 7.8421 7.8421 8.4702 8.4702 11.3185 11.3185 11.3185 18.0567 18.0567 18.0567 22.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5587 ev ! total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 5.1E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -7.51775010 Ry hartree contribution = 27.39306457 Ry xc contribution = -44.84313630 Ry ewald contribution = -151.95799730 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.52 -0.00000355 0.00000000 0.00000000 -0.52 0.00 0.00 0.00000000 -0.00000355 0.00000000 0.00 -0.52 0.00 0.00000000 0.00000000 -0.00000355 0.00 0.00 -0.52 kinetic stress (kbar) 20753.90 0.00 0.00 0.00 20753.90 0.00 0.00 0.00 20753.90 local stress (kbar) -4386.25 0.00 0.00 0.00 -4386.25 -0.00 0.00 -0.00 -4386.25 nonloc. stress (kbar) 7549.25 0.00 0.00 0.00 7549.25 0.00 0.00 0.00 7549.25 hartree stress (kbar) 4082.46 -0.00 -0.00 -0.00 4082.46 -0.00 -0.00 -0.00 4082.46 exc-cor stress (kbar) 294.92 -0.00 0.00 -0.00 294.92 -0.00 0.00 -0.00 294.92 corecor stress (kbar) -5648.13 -0.00 0.00 -0.00 -5648.13 0.00 0.00 0.00 -5648.13 ewald stress (kbar) -22646.67 -0.00 -0.00 -0.00 -22646.67 -0.00 -0.00 -0.00 -22646.67 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 : 12.71s CPU 12.86s WALL ( 2 calls) electrons : 162.81s CPU 164.55s WALL ( 4 calls) update_pot : 16.27s CPU 16.38s WALL ( 2 calls) forces : 29.45s CPU 29.64s WALL ( 4 calls) stress : 68.40s CPU 68.89s WALL ( 4 calls) Called by init_run: wfcinit : 0.43s CPU 0.47s WALL ( 2 calls) potinit : 2.05s CPU 2.07s WALL ( 2 calls) Called by electrons: c_bands : 23.82s CPU 24.04s WALL ( 50 calls) sum_band : 57.14s CPU 57.72s WALL ( 50 calls) v_of_rho : 8.74s CPU 8.99s WALL ( 54 calls) v_h : 0.59s CPU 0.60s WALL ( 54 calls) v_xc : 9.24s CPU 9.52s WALL ( 62 calls) newd : 76.96s CPU 77.47s WALL ( 54 calls) mix_rho : 1.31s CPU 1.34s WALL ( 50 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.76s WALL ( 330 calls) cegterg : 20.63s CPU 20.76s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 150 calls) addusdens : 49.50s CPU 50.02s WALL ( 50 calls) Called by *egterg: h_psi : 17.19s CPU 17.27s WALL ( 527 calls) s_psi : 0.98s CPU 0.96s WALL ( 527 calls) g_psi : 0.13s CPU 0.14s WALL ( 371 calls) cdiaghg : 0.38s CPU 0.38s WALL ( 515 calls) cegterg:over : 0.68s CPU 0.69s WALL ( 371 calls) cegterg:upda : 0.62s CPU 0.55s WALL ( 371 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 15.26s CPU 15.29s WALL ( 527 calls) h_psi:vnl : 1.84s CPU 1.89s WALL ( 527 calls) add_vuspsi : 1.04s CPU 0.99s WALL ( 527 calls) General routines calbec : 1.20s CPU 1.29s WALL ( 701 calls) fft : 5.93s CPU 6.04s WALL ( 950 calls) ffts : 0.12s CPU 0.11s WALL ( 104 calls) fftw : 14.32s CPU 14.50s WALL ( 18730 calls) interpolate : 0.95s CPU 0.99s WALL ( 104 calls) Parallel routines fft_scatter : 2.51s CPU 2.63s WALL ( 19784 calls) PWSCF : 4m52.96s CPU 4m57.82s WALL This run was terminated on: 18:42:25 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915537 resources: utime ~2361s, stime ~13s, Rss ~133968, inblocks ~216526, outblocks ~150967 ; . 9 0/data-file.xml 50bd0b093f6918b0b6ce162b3eba1e21 86c339bc54d41b5feb37bbe83144fffff17cb527 ? output ;
T T F F None free 6.982303678280190E+000 6.982303678280190E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.903593003940224E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.903593003940224E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.903593003940224E+000 1.011401407107146E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011401407107146E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011401407107146E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2601 F 81433 20479 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 29 20 3.200000000000000E+001 4.615252069847150E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.685669011845243E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.371338023690486E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.057007035535729E-001 2.777777777777777E-002 0.000000000000000E+000 1.685669011845243E-001 1.685669011845243E-001 1.111111111111111E-001 0.000000000000000E+000 1.685669011845243E-001 3.371338023690486E-001 2.222222222222222E-001 0.000000000000000E+000 1.685669011845243E-001 -5.057007035535729E-001 1.111111111111111E-001 0.000000000000000E+000 3.371338023690486E-001 3.371338023690486E-001 1.111111111111111E-001 0.000000000000000E+000 3.371338023690486E-001 -5.057007035535729E-001 1.111111111111111E-001 0.000000000000000E+000 -5.057007035535729E-001 -5.057007035535729E-001 2.777777777777777E-002 1.685669011845243E-001 1.685669011845243E-001 1.685669011845243E-001 7.407407407407406E-002 1.685669011845243E-001 1.685669011845243E-001 3.371338023690486E-001 2.222222222222222E-001 1.685669011845243E-001 1.685669011845243E-001 -5.057007035535729E-001 1.111111111111111E-001 1.685669011845243E-001 3.371338023690486E-001 3.371338023690486E-001 2.222222222222222E-001 1.685669011845243E-001 3.371338023690486E-001 -5.057007035535729E-001 2.222222222222222E-001 1.685669011845243E-001 -5.057007035535729E-001 -5.057007035535729E-001 5.555555555555554E-002 3.371338023690486E-001 3.371338023690486E-001 3.371338023690486E-001 7.407407407407406E-002 3.371338023690486E-001 3.371338023690486E-001 -5.057007035535729E-001 1.111111111111111E-001 3.371338023690486E-001 -5.057007035535729E-001 -5.057007035535729E-001 5.555555555555554E-002 -5.057007035535729E-001 -5.057007035535729E-001 -5.057007035535729E-001 9.259259259259257E-003 2601 2553 2577 2601 2594 2594 2579 2578 2592 2590 2544 2593 2584 2596 2577 2586 2556 2566 2560 2548 2512
; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json 33b336d83e2d9816f8c9859fcfac3a95 592e90631894147e2781e1ac0a47f0741aed10f9 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "b5d0c8e9-7a1b-4aef-aa9c-b32ae4c3127e"}' . 13 1/.aiida/job_tmpl.json 9f2bf713116962414aa16fbde20154ad be5b05cd409ab7b5593ae80f0b6e5e64dc416230 ? 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-34489", "stdin_name": null}' . 14 1/_aiidasubmit.sh 5ab58d1eceeba25912159ae6ddcb6e11 de1f22c7494572ebe4f8e92c2312dedd75160a16 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34489" #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 0ffb837b41860326823c27b126216b4d edba343e043bb5dc3e2cd2e2e7116addf8172505 ? 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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Si 1.8266120375 1.8266120375 1.8266120375 O 1.8266120375 1.8266120375 0.0000000000 O 1.8266120375 -0.0000000000 1.8266120375 O 0.0000000000 1.8266120375 1.8266120375 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6532240751 0.0000000000 0.0000000000 0.0000000000 3.6532240751 0.0000000000 0.0000000000 0.0000000000 3.6532240751 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out f3a5e5083da53d656eb25bb091cc3822 6b653d3ebefa3c5bd8ae255fe6cdb8c8ee554de1 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:47: 7 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 2261 901 277 81433 20479 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.9036 a.u. unit-cell volume = 329.0225 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.903593 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr 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 Sr 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.62 Mb ( 81433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063023 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.309E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 6.416E-02 0.000E+00 total cpu time spent up to now is 12.3 secs total energy = -176.50248796 Ry Harris-Foulkes estimate = -177.22580501 Ry estimated scf accuracy < 0.96737358 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.2 negative rho (up, down): 6.522E-02 0.000E+00 total cpu time spent up to now is 15.5 secs total energy = -176.74623825 Ry Harris-Foulkes estimate = -177.17693951 Ry estimated scf accuracy < 0.87099479 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 2.0 negative rho (up, down): 6.608E-02 0.000E+00 total cpu time spent up to now is 18.5 secs total energy = -176.92369657 Ry Harris-Foulkes estimate = -176.92462646 Ry estimated scf accuracy < 0.00342725 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.8 negative rho (up, down): 6.598E-02 0.000E+00 total cpu time spent up to now is 21.8 secs total energy = -176.92580511 Ry Harris-Foulkes estimate = -176.92583724 Ry estimated scf accuracy < 0.00010151 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 2.2 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 24.8 secs total energy = -176.92581769 Ry Harris-Foulkes estimate = -176.92581933 Ry estimated scf accuracy < 0.00000903 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.1 negative rho (up, down): 6.590E-02 0.000E+00 total cpu time spent up to now is 27.9 secs total energy = -176.92581905 Ry Harris-Foulkes estimate = -176.92582016 Ry estimated scf accuracy < 0.00000296 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-09, avg # of iterations = 1.3 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 30.8 secs total energy = -176.92581906 Ry Harris-Foulkes estimate = -176.92581923 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 33.9 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581914 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.8 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 36.9 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-12, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 39.9 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-13, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5722 -8.5459 -5.3610 -5.3610 -2.7499 -2.7499 -2.7499 4.6460 4.6460 4.6460 9.7798 9.7798 9.7798 10.6035 10.6035 10.6035 14.3020 16.9438 16.9438 18.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5539 -8.5107 -5.7211 -5.3421 -2.7024 -2.7024 -2.4458 4.6341 4.6341 4.6625 9.4548 9.5575 9.5575 9.9417 10.4119 10.4119 15.1196 17.5104 17.5740 18.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5168 -8.4441 -6.2612 -5.3040 -2.6039 -2.6039 -2.0562 4.5915 4.5915 4.8738 8.7641 8.9018 9.2436 9.2436 9.9972 9.9972 16.8356 18.8224 18.9046 19.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4981 -8.4140 -6.4787 -5.2846 -2.5527 -2.5527 -1.9328 4.5594 4.5594 5.1116 8.1421 8.6592 9.1668 9.1668 9.7503 9.7503 18.0191 19.4699 19.7842 20.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5364 -8.4461 -5.8809 -5.4966 -2.6579 -2.5099 -2.3963 3.9775 4.6584 5.4295 8.7665 9.3295 9.3651 9.7948 10.1876 10.5773 15.7163 17.8690 18.0907 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.5011 -8.3054 -6.3687 -5.5041 -2.5659 -2.4785 -2.1352 3.6937 4.6948 6.0463 7.8686 8.8453 8.9993 9.7016 9.7176 10.3347 17.2056 18.9084 19.4377 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4833 -8.2271 -6.6003 -5.4848 -2.5183 -2.4825 -2.0522 3.6840 4.7049 6.2967 7.4161 8.7131 8.9279 9.4019 9.7203 10.0292 18.3599 19.6382 20.3337 20.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2592 PWs) bands (ev): -20.4695 -7.9539 -6.6396 -5.8804 -2.4879 -2.3044 -2.2632 3.1314 4.9259 6.8995 7.2169 8.5916 8.9355 9.0748 9.7661 10.7730 18.2330 19.4546 20.8109 20.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4535 -7.6948 -6.8334 -6.0822 -2.4478 -2.3401 -2.2175 2.9736 5.0572 6.5109 7.6978 8.4847 8.6768 9.1545 9.5833 10.8769 19.3387 20.0494 20.7074 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4385 -6.9455 -6.9455 -6.8806 -2.4117 -2.2674 -2.2674 2.7163 5.2841 6.1574 8.2773 8.2773 8.4390 9.3761 9.3761 11.2002 20.3491 20.3955 20.9060 20.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2593 PWs) bands (ev): -20.5198 -8.3632 -5.8203 -5.8203 -2.5603 -2.5603 -2.2793 3.3667 5.4498 5.4498 8.5925 8.7581 8.7581 10.1270 10.4545 10.4545 16.1443 18.2529 18.2529 20.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4862 -8.1690 -6.3837 -5.6904 -2.6724 -2.4143 -2.1617 2.9578 5.4848 6.3307 7.6733 8.2438 8.7497 10.0958 10.2092 10.2476 17.4277 19.1404 19.3809 20.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4692 -8.0468 -6.6540 -5.6203 -2.7351 -2.3052 -2.2027 2.8938 5.4993 6.6646 7.2737 8.0836 8.9800 9.7634 9.9788 10.1486 18.5346 19.9028 20.0933 21.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4559 -7.8167 -6.5417 -5.9898 -2.7251 -2.4858 -2.2185 2.3052 5.9670 7.0449 7.2662 8.2225 8.3010 9.9880 10.1916 10.7724 18.2365 19.5957 20.1229 20.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4407 -7.5375 -6.7727 -6.0817 -2.7720 -2.4267 -2.3375 2.0946 6.1026 6.7850 7.7130 8.0761 8.4499 9.8682 10.0393 10.9045 19.1648 20.0413 20.3739 20.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4263 -6.8370 -6.8370 -6.7804 -2.6410 -2.4992 -2.4992 1.7898 6.3406 6.5877 8.0765 8.0765 8.4467 9.9232 9.9232 11.2292 19.8226 19.9933 19.9933 20.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4286 -7.4515 -6.3195 -6.3195 -2.8710 -2.8710 -2.4325 1.3865 7.2340 7.3841 7.3841 7.9789 7.9789 10.6068 10.6068 10.8920 18.3039 19.5762 19.5762 20.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4148 -7.1114 -6.6491 -6.1902 -3.0798 -2.8136 -2.6547 1.0368 7.2715 7.4645 7.8263 7.8526 8.2526 10.6459 10.6827 11.0427 18.6346 19.0673 19.4602 21.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.4018 -6.5870 -6.5870 -6.5606 -3.0543 -2.9832 -2.9832 0.6150 7.4269 7.8166 7.8937 7.8937 8.4624 10.8515 10.8515 11.2883 18.6339 18.6591 18.6591 21.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3895 -6.4386 -6.4386 -6.4386 -3.2431 -3.2431 -3.2431 0.1416 7.8421 7.8421 7.8421 8.4702 8.4702 11.3185 11.3185 11.3185 18.0567 18.0567 18.0567 22.3234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5589 ev ! total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 3.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -7.51774859 Ry hartree contribution = 27.39306270 Ry xc contribution = -44.84313594 Ry ewald contribution = -151.95799730 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.52 -0.00000355 0.00000000 0.00000000 -0.52 0.00 0.00 0.00000000 -0.00000355 0.00000000 0.00 -0.52 0.00 0.00000000 0.00000000 -0.00000355 0.00 0.00 -0.52 kinetic stress (kbar) 20753.90 0.00 0.00 0.00 20753.90 0.00 0.00 0.00 20753.90 local stress (kbar) -4386.25 -0.00 -0.00 -0.00 -4386.25 -0.00 -0.00 -0.00 -4386.25 nonloc. stress (kbar) 7549.25 0.00 0.00 0.00 7549.25 0.00 0.00 0.00 7549.25 hartree stress (kbar) 4082.45 0.00 -0.00 0.00 4082.45 0.00 -0.00 0.00 4082.45 exc-cor stress (kbar) 294.92 0.00 0.00 0.00 294.92 0.00 0.00 0.00 294.92 corecor stress (kbar) -5648.13 -0.00 -0.00 -0.00 -5648.13 -0.00 -0.00 -0.00 -5648.13 ewald stress (kbar) -22646.67 -0.00 0.00 -0.00 -22646.67 0.00 0.00 0.00 -22646.67 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 = -176.9258191345 Ry new trust radius = 0.0003219371 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 328.93487 a.u.^3 ( 48.74312 Ang^3 ) CELL_PARAMETERS (angstrom) 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Si 1.826449941 1.826449941 1.826449941 O 1.826449941 1.826449941 0.000000000 O 1.826449941 0.000000000 1.826449941 O 0.000000000 1.826449941 1.826449941 Writing output data file aiida.save Check: negative starting charge= -0.063023 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.063020 negative rho (up, down): 6.589E-02 0.000E+00 extrapolated charge 31.99149, renormalised to 32.00000 total cpu time spent up to now is 79.4 secs per-process dynamical memory: 49.0 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 = 1.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.592E-02 0.000E+00 total cpu time spent up to now is 83.8 secs total energy = -176.92581296 Ry Harris-Foulkes estimate = -176.92868520 Ry estimated scf accuracy < 0.00000478 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.5 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 87.0 secs total energy = -176.92581840 Ry Harris-Foulkes estimate = -176.92582507 Ry estimated scf accuracy < 0.00001966 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.1 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 90.0 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581998 Ry estimated scf accuracy < 0.00000248 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 1.1 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 93.0 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581941 Ry estimated scf accuracy < 0.00000062 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 1.9 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 95.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581932 Ry estimated scf accuracy < 0.00000018 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 98.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581928 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 101.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 5.6E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 104.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6979 -2.6979 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4777 -2.0472 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3679 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2995 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0600 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5556 -2.5556 -2.2744 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1978 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2135 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2586 PWs) bands (ev): -20.4358 -7.5351 -6.7700 -6.0786 -2.7676 -2.4220 -2.3326 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4214 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4491 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2548 PWs) bands (ev): -20.3969 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2390 -3.2390 -3.2390 0.1441 7.8459 7.8459 7.8459 8.4738 8.4738 11.3226 11.3226 11.3226 18.0627 18.0627 18.0627 22.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5650 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49864215 Ry hartree contribution = 27.38844886 Ry xc contribution = -44.84414246 Ry ewald contribution = -151.97148353 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.06 0.00000041 0.00000000 0.00000000 0.06 0.00 0.00 0.00000000 0.00000041 0.00000000 0.00 0.06 0.00 0.00000000 0.00000000 0.00000041 0.00 0.00 0.06 kinetic stress (kbar) 20760.22 0.00 0.00 0.00 20760.22 0.00 0.00 0.00 20760.22 local stress (kbar) -4384.81 -0.00 -0.00 -0.00 -4384.81 -0.00 -0.00 -0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.85 -0.00 -0.00 -0.00 4082.85 0.00 -0.00 0.00 4082.85 exc-cor stress (kbar) 294.87 -0.00 -0.00 -0.00 294.87 0.00 -0.00 0.00 294.87 corecor stress (kbar) -5649.66 0.00 -0.00 0.00 -5649.66 0.00 0.00 0.00 -5649.66 ewald stress (kbar) -22654.71 -0.00 0.00 -0.00 -22654.71 0.00 0.00 0.00 -22654.71 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 = -176.9258192701 Ry Begin final coordinates new unit-cell volume = 328.93487 a.u.^3 ( 48.74312 Ang^3 ) CELL_PARAMETERS (angstrom) 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Si 1.826449941 1.826449941 1.826449941 O 1.826449941 1.826449941 0.000000000 O 1.826449941 0.000000000 1.826449941 O 0.000000000 1.826449941 1.826449941 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 2261 901 277 81433 20479 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.9036 a.u. unit-cell volume = 328.9349 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.903593 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) = ( 0.999911 0.000000 0.000000 ) a(2) = ( 0.000000 0.999911 0.000000 ) a(3) = ( 0.000000 0.000000 0.999911 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000089 0.000000 0.000000 ) b(2) = ( 0.000000 1.000089 0.000000 ) b(3) = ( 0.000000 0.000000 1.000089 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4999556 0.4999556 0.4999556 ) 3 O tau( 3) = ( 0.4999556 0.4999556 0.0000000 ) 4 O tau( 4) = ( 0.4999556 0.0000000 0.4999556 ) 5 O tau( 5) = ( 0.0000000 0.4999556 0.4999556 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr 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 0.1666815), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333629), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000444), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666815 0.1666815), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666815 0.3333629), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666815 -0.5000444), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333629 0.3333629), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333629 -0.5000444), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000444 -0.5000444), wk = 0.0277778 k( 11) = ( 0.1666815 0.1666815 0.1666815), wk = 0.0740741 k( 12) = ( 0.1666815 0.1666815 0.3333629), wk = 0.2222222 k( 13) = ( 0.1666815 0.1666815 -0.5000444), wk = 0.1111111 k( 14) = ( 0.1666815 0.3333629 0.3333629), wk = 0.2222222 k( 15) = ( 0.1666815 0.3333629 -0.5000444), wk = 0.2222222 k( 16) = ( 0.1666815 -0.5000444 -0.5000444), wk = 0.0555556 k( 17) = ( 0.3333629 0.3333629 0.3333629), wk = 0.0740741 k( 18) = ( 0.3333629 0.3333629 -0.5000444), wk = 0.1111111 k( 19) = ( 0.3333629 -0.5000444 -0.5000444), wk = 0.0555556 k( 20) = ( -0.5000444 -0.5000444 -0.5000444), 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063020 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.308E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 135.8 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.4 negative rho (up, down): 6.391E-02 0.000E+00 total cpu time spent up to now is 139.6 secs total energy = -176.50664853 Ry Harris-Foulkes estimate = -177.22907166 Ry estimated scf accuracy < 0.96579015 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.0 negative rho (up, down): 6.509E-02 0.000E+00 total cpu time spent up to now is 142.8 secs total energy = -176.74729762 Ry Harris-Foulkes estimate = -177.17608058 Ry estimated scf accuracy < 0.86636250 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 2.0 negative rho (up, down): 6.614E-02 0.000E+00 total cpu time spent up to now is 145.8 secs total energy = -176.92382467 Ry Harris-Foulkes estimate = -176.92475212 Ry estimated scf accuracy < 0.00346130 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.3 negative rho (up, down): 6.601E-02 0.000E+00 total cpu time spent up to now is 149.0 secs total energy = -176.92580470 Ry Harris-Foulkes estimate = -176.92584270 Ry estimated scf accuracy < 0.00011229 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 2.4 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 152.1 secs total energy = -176.92581736 Ry Harris-Foulkes estimate = -176.92581998 Ry estimated scf accuracy < 0.00000987 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.0 negative rho (up, down): 6.590E-02 0.000E+00 total cpu time spent up to now is 155.1 secs total energy = -176.92581910 Ry Harris-Foulkes estimate = -176.92582025 Ry estimated scf accuracy < 0.00000282 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 1.9 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 158.1 secs total energy = -176.92581920 Ry Harris-Foulkes estimate = -176.92581932 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 161.2 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 9.3E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 164.2 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-13, avg # of iterations = 3.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 167.3 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-13, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 170.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6979 -2.6979 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9459 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6613 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4777 -2.0472 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3679 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2995 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0600 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8780 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5556 -2.5556 -2.2744 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1978 2.8969 5.5022 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2135 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9917 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2586 PWs) bands (ev): -20.4358 -7.5351 -6.7700 -6.0786 -2.7676 -2.4220 -2.3326 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4491 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2548 PWs) bands (ev): -20.3969 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2390 -3.2390 -3.2390 0.1441 7.8459 7.8459 7.8459 8.4737 8.4737 11.3226 11.3226 11.3226 18.0626 18.0626 18.0626 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5648 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 2.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49865393 Ry hartree contribution = 27.38846399 Ry xc contribution = -44.84414581 Ry ewald contribution = -151.97148353 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000047 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000047 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000047 0.00 0.00 0.07 kinetic stress (kbar) 20760.23 0.00 0.00 0.00 20760.23 0.00 0.00 0.00 20760.23 local stress (kbar) -4384.81 -0.00 -0.00 -0.00 -4384.81 0.00 -0.00 0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.86 0.00 -0.00 0.00 4082.86 -0.00 -0.00 -0.00 4082.86 exc-cor stress (kbar) 294.87 0.00 -0.00 0.00 294.87 -0.00 -0.00 -0.00 294.87 corecor stress (kbar) -5649.66 -0.00 0.00 -0.00 -5649.66 0.00 0.00 0.00 -5649.66 ewald stress (kbar) -22654.71 -0.00 0.00 -0.00 -22654.71 0.00 0.00 0.00 -22654.71 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 : 12.22s CPU 12.36s WALL ( 2 calls) electrons : 92.66s CPU 93.85s WALL ( 3 calls) update_pot : 7.77s CPU 7.83s WALL ( 1 calls) forces : 19.85s CPU 19.96s WALL ( 3 calls) stress : 47.35s CPU 47.73s WALL ( 3 calls) Called by init_run: wfcinit : 0.41s CPU 0.43s WALL ( 2 calls) potinit : 1.90s CPU 1.93s WALL ( 2 calls) Called by electrons: c_bands : 14.29s CPU 14.48s WALL ( 31 calls) sum_band : 32.67s CPU 33.08s WALL ( 31 calls) v_of_rho : 4.21s CPU 4.33s WALL ( 33 calls) v_h : 0.28s CPU 0.27s WALL ( 33 calls) v_xc : 4.57s CPU 4.71s WALL ( 39 calls) newd : 44.45s CPU 44.81s WALL ( 33 calls) mix_rho : 0.58s CPU 0.60s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.45s WALL ( 210 calls) cegterg : 12.26s CPU 12.39s WALL ( 93 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 93 calls) addusdens : 28.63s CPU 28.99s WALL ( 31 calls) Called by *egterg: h_psi : 10.35s CPU 10.35s WALL ( 347 calls) s_psi : 0.50s CPU 0.59s WALL ( 347 calls) g_psi : 0.08s CPU 0.09s WALL ( 248 calls) cdiaghg : 0.25s CPU 0.26s WALL ( 335 calls) cegterg:over : 0.49s CPU 0.44s WALL ( 248 calls) cegterg:upda : 0.33s CPU 0.35s WALL ( 248 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 96 calls) Called by h_psi: h_psi:vloc : 9.15s CPU 9.12s WALL ( 347 calls) h_psi:vnl : 1.16s CPU 1.17s WALL ( 347 calls) add_vuspsi : 0.68s CPU 0.62s WALL ( 347 calls) General routines calbec : 0.72s CPU 0.79s WALL ( 458 calls) fft : 3.02s CPU 3.05s WALL ( 596 calls) ffts : 0.06s CPU 0.07s WALL ( 64 calls) fftw : 9.14s CPU 9.12s WALL ( 11888 calls) interpolate : 0.45s CPU 0.46s WALL ( 64 calls) Parallel routines fft_scatter : 1.07s CPU 1.17s WALL ( 12548 calls) PWSCF : 3m 1.62s CPU 3m 4.98s WALL This run was terminated on: 18:50:12 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915692 resources: utime ~1466s, stime ~9s, Rss ~127240, inblocks ~195151, outblocks ~133488 ; . 19 1/data-file.xml aaa54f76cbd109b3c3cbb441254d809b 7218055ddf62c117e4c3c158ab8315adf6c82389 ? output ;
T T F F None free 6.903593004003453E+000 6.903593004003453E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366633535E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366633535E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366633535E+000 1.000088749690334E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000088749690334E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000088749690334E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2601 F 81433 20479 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 29 20 3.200000000000000E+001 4.617492267086407E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666814582817223E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333629165634445E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000443748451668E-001 2.777777777777777E-002 0.000000000000000E+000 1.666814582817223E-001 1.666814582817223E-001 1.111111111111111E-001 0.000000000000000E+000 1.666814582817223E-001 3.333629165634445E-001 2.222222222222222E-001 0.000000000000000E+000 1.666814582817223E-001 -5.000443748451668E-001 1.111111111111111E-001 0.000000000000000E+000 3.333629165634445E-001 3.333629165634445E-001 1.111111111111111E-001 0.000000000000000E+000 3.333629165634445E-001 -5.000443748451668E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000443748451668E-001 -5.000443748451668E-001 2.777777777777777E-002 1.666814582817223E-001 1.666814582817223E-001 1.666814582817223E-001 7.407407407407406E-002 1.666814582817223E-001 1.666814582817223E-001 3.333629165634445E-001 2.222222222222222E-001 1.666814582817223E-001 1.666814582817223E-001 -5.000443748451668E-001 1.111111111111111E-001 1.666814582817223E-001 3.333629165634445E-001 3.333629165634445E-001 2.222222222222222E-001 1.666814582817223E-001 3.333629165634445E-001 -5.000443748451668E-001 2.222222222222222E-001 1.666814582817223E-001 -5.000443748451668E-001 -5.000443748451668E-001 5.555555555555554E-002 3.333629165634445E-001 3.333629165634445E-001 3.333629165634445E-001 7.407407407407406E-002 3.333629165634445E-001 3.333629165634445E-001 -5.000443748451668E-001 1.111111111111111E-001 3.333629165634445E-001 -5.000443748451668E-001 -5.000443748451668E-001 5.555555555555554E-002 -5.000443748451668E-001 -5.000443748451668E-001 -5.000443748451668E-001 9.259259259259257E-003 2601 2553 2577 2601 2594 2594 2579 2578 2592 2590 2544 2593 2584 2596 2577 2586 2556 2566 2560 2548 2512
; . 20 2/ . . ? ? . . 21 2/.aiida/ . . ? input . . 22 2/.aiida/calcinfo.json 10e8b03c43a2e44068da2ae25e7a1e6e df626b1b976a301eaaeb7283cb13bad73247142d ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "d8895d22-89ee-40cb-8437-7ee4162db4db"}' . 23 2/.aiida/job_tmpl.json 2855682e2566a61ca2c1bb262f34ab15 f9d9cc08a155bd3bb65f904009c8e4ba8897fe41 ? 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-34868", "stdin_name": null}' . 24 2/_aiidasubmit.sh 7a5812f6c09f50153c6eb45381ead9cb 6df759a2f7945714c30609b8dcd9151dfd1f08a8 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34868" #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 37a5b10010930a30bd25eea5fa57c404 e28e7d6c655d20d20907d8f8ba55cd6347e34d10 ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 5.0000000000d-01 starting_magnetization(2) = 5.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 -0.0000000000 0.0000000000 Si 1.8264499406 1.8264499406 1.8264499406 O 1.8264499406 1.8264499406 0.0000000000 O 1.8264499406 0.0000000000 1.8264499406 O 0.0000000000 1.8264499406 1.8264499406 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6528998814 0.0000000000 0.0000000000 0.0000000000 3.6528998814 0.0000000000 0.0000000000 0.0000000000 3.6528998814 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out d1bfddee324e14ad001db1a9c86890c0 577c3b1cec362d7fcd95f7c01397d6c9b0e5ba8a ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:54:15 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 2261 901 277 81433 20479 3407 Generating pointlists ... new r_m : 0.2062 (alat units) 1.4237 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.4237 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.0135 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 6.9030 a.u. unit-cell volume = 328.9349 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.902980 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Si 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 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 Sr 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.62 Mb ( 81433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.034563 Check: negative starting charge=(component2): -0.028457 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 3.460E-02 2.848E-02 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.294E-02 3.123E-02 Magnetic moment per site: atom: 1 charge: 7.3242 magn: 0.1986 constr: 0.0000 atom: 2 charge: 0.7001 magn: 0.0997 constr: 0.0000 atom: 3 charge: 5.3234 magn: 0.8665 constr: 0.0000 atom: 4 charge: 5.3234 magn: 0.8665 constr: 0.0000 atom: 5 charge: 5.3234 magn: 0.8665 constr: 0.0000 total cpu time spent up to now is 14.6 secs total energy = -176.46352543 Ry Harris-Foulkes estimate = -176.28136321 Ry estimated scf accuracy < 1.34365957 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.31 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 2.6 negative rho (up, down): 3.317E-02 3.213E-02 Magnetic moment per site: atom: 1 charge: 7.4069 magn: 0.0983 constr: 0.0000 atom: 2 charge: 0.7652 magn: 0.0478 constr: 0.0000 atom: 3 charge: 5.1046 magn: 0.5524 constr: 0.0000 atom: 4 charge: 5.1046 magn: 0.5524 constr: 0.0000 atom: 5 charge: 5.1046 magn: 0.5524 constr: 0.0000 total cpu time spent up to now is 19.2 secs total energy = -176.70643947 Ry Harris-Foulkes estimate = -177.03418456 Ry estimated scf accuracy < 0.75179050 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 2.0 negative rho (up, down): 3.308E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.3798 magn: -0.0363 constr: 0.0000 atom: 2 charge: 0.7337 magn: -0.0276 constr: 0.0000 atom: 3 charge: 5.1649 magn: 0.0397 constr: 0.0000 atom: 4 charge: 5.1649 magn: 0.0397 constr: 0.0000 atom: 5 charge: 5.1649 magn: 0.0397 constr: 0.0000 total cpu time spent up to now is 23.7 secs total energy = -176.91637714 Ry Harris-Foulkes estimate = -176.89494151 Ry estimated scf accuracy < 0.04814617 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 = 1.50E-04, avg # of iterations = 2.4 negative rho (up, down): 3.302E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.3814 magn: -0.0171 constr: 0.0000 atom: 2 charge: 0.7325 magn: -0.0144 constr: 0.0000 atom: 3 charge: 5.1622 magn: 0.0190 constr: 0.0000 atom: 4 charge: 5.1622 magn: 0.0190 constr: 0.0000 atom: 5 charge: 5.1622 magn: 0.0190 constr: 0.0000 total cpu time spent up to now is 28.3 secs total energy = -176.92529422 Ry Harris-Foulkes estimate = -176.92468540 Ry estimated scf accuracy < 0.00036695 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.7 negative rho (up, down): 3.295E-02 3.293E-02 Magnetic moment per site: atom: 1 charge: 7.3800 magn: 0.0006 constr: 0.0000 atom: 2 charge: 0.7338 magn: -0.0016 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 33.3 secs total energy = -176.92574102 Ry Harris-Foulkes estimate = -176.92558091 Ry estimated scf accuracy < 0.00007334 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 = 2.29E-07, avg # of iterations = 3.3 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3806 magn: 0.0006 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0006 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 38.0 secs total energy = -176.92581853 Ry Harris-Foulkes estimate = -176.92581800 Ry estimated scf accuracy < 0.00000128 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 = 4.01E-09, avg # of iterations = 2.9 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1609 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 42.7 secs total energy = -176.92581923 Ry Harris-Foulkes estimate = -176.92581909 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.6 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1610 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 47.3 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581926 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-12, avg # of iterations = 3.1 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 51.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.0E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-13, avg # of iterations = 2.7 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 56.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7834 9.7834 9.7834 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6980 -2.6980 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8720 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7166 8.9313 9.4055 9.7240 10.0330 18.3679 19.6433 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0601 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7197 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5557 -2.5557 -2.2745 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1979 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4221 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1725 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3165 -6.3165 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3111 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2925 18.6400 18.6652 18.6652 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2391 -3.2391 -3.2391 0.1441 7.8459 7.8459 7.8459 8.4737 8.4737 11.3226 11.3226 11.3226 18.0627 18.0627 18.0627 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9481 16.9481 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6979 -2.6979 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3678 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0600 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5556 -2.5556 -2.2744 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4354 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1978 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4220 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2390 -3.2390 -3.2390 0.1441 7.8459 7.8459 7.8459 8.4738 8.4738 11.3226 11.3226 11.3226 18.0626 18.0626 18.0626 22.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5651 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49864842 Ry hartree contribution = 27.38845768 Ry xc contribution = -44.84414500 Ry ewald contribution = -151.97148353 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 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.295E-02 3.295E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000001 0.00000001 0.00000000 atom 4 type 1 force = 0.00000001 0.00000000 0.00000001 atom 5 type 1 force = 0.00000000 0.00000001 0.00000001 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 3.295E-02 3.295E-02 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000045 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000045 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000045 0.00 0.00 0.07 kinetic stress (kbar) 20760.23 0.00 0.00 0.00 20760.23 0.00 0.00 0.00 20760.23 local stress (kbar) -4384.81 0.00 0.00 0.00 -4384.81 0.00 0.00 0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.86 -0.00 -0.00 -0.00 4082.86 -0.00 -0.00 -0.00 4082.86 exc-cor stress (kbar) 294.87 -0.00 -0.00 -0.00 294.87 -0.00 -0.00 -0.00 294.87 corecor stress (kbar) -5649.66 0.00 -0.00 0.00 -5649.66 0.00 -0.00 0.00 -5649.66 ewald stress (kbar) -22654.71 0.00 0.00 0.00 -22654.71 0.00 0.00 0.00 -22654.71 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 = -176.9258192701 Ry Begin final coordinates new unit-cell volume = 328.93487 a.u.^3 ( 48.74312 Ang^3 ) CELL_PARAMETERS (angstrom) 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.826449941 1.826449941 1.826449941 O 1.826449941 1.826449941 0.000000000 O 1.826449941 0.000000000 1.826449941 O 0.000000000 1.826449941 1.826449941 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 2261 901 277 81433 20479 3407 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 6.9030 a.u. unit-cell volume = 328.9349 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.902980 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Si 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 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 Sr 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.034563 Check: negative starting charge=(component2): -0.028457 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 3.460E-02 2.848E-02 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 97.5 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.0 negative rho (up, down): 3.285E-02 3.108E-02 Magnetic moment per site: atom: 1 charge: 7.3221 magn: 0.1986 constr: 0.0000 atom: 2 charge: 0.7006 magn: 0.1006 constr: 0.0000 atom: 3 charge: 5.3227 magn: 0.8642 constr: 0.0000 atom: 4 charge: 5.3227 magn: 0.8642 constr: 0.0000 atom: 5 charge: 5.3227 magn: 0.8642 constr: 0.0000 total cpu time spent up to now is 103.5 secs total energy = -176.47170419 Ry Harris-Foulkes estimate = -176.28480563 Ry estimated scf accuracy < 1.33945244 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.29 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 2.4 negative rho (up, down): 3.314E-02 3.203E-02 Magnetic moment per site: atom: 1 charge: 7.4060 magn: 0.0974 constr: 0.0000 atom: 2 charge: 0.7647 magn: 0.0478 constr: 0.0000 atom: 3 charge: 5.1047 magn: 0.5495 constr: 0.0000 atom: 4 charge: 5.1047 magn: 0.5495 constr: 0.0000 atom: 5 charge: 5.1047 magn: 0.5495 constr: 0.0000 total cpu time spent up to now is 108.1 secs total energy = -176.70971026 Ry Harris-Foulkes estimate = -177.03091936 Ry estimated scf accuracy < 0.73771577 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.0 negative rho (up, down): 3.315E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.3805 magn: -0.0363 constr: 0.0000 atom: 2 charge: 0.7337 magn: -0.0274 constr: 0.0000 atom: 3 charge: 5.1647 magn: 0.0405 constr: 0.0000 atom: 4 charge: 5.1647 magn: 0.0405 constr: 0.0000 atom: 5 charge: 5.1647 magn: 0.0405 constr: 0.0000 total cpu time spent up to now is 112.6 secs total energy = -176.91667850 Ry Harris-Foulkes estimate = -176.89554011 Ry estimated scf accuracy < 0.04804186 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 = 1.50E-04, avg # of iterations = 2.0 negative rho (up, down): 3.306E-02 3.296E-02 Magnetic moment per site: atom: 1 charge: 7.3814 magn: -0.0173 constr: 0.0000 atom: 2 charge: 0.7325 magn: -0.0143 constr: 0.0000 atom: 3 charge: 5.1622 magn: 0.0189 constr: 0.0000 atom: 4 charge: 5.1622 magn: 0.0189 constr: 0.0000 atom: 5 charge: 5.1622 magn: 0.0189 constr: 0.0000 total cpu time spent up to now is 117.2 secs total energy = -176.92533514 Ry Harris-Foulkes estimate = -176.92473295 Ry estimated scf accuracy < 0.00036670 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.7 negative rho (up, down): 3.295E-02 3.293E-02 Magnetic moment per site: atom: 1 charge: 7.3800 magn: 0.0006 constr: 0.0000 atom: 2 charge: 0.7338 magn: -0.0017 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 122.2 secs total energy = -176.92574204 Ry Harris-Foulkes estimate = -176.92558488 Ry estimated scf accuracy < 0.00007331 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 = 2.29E-07, avg # of iterations = 3.0 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3806 magn: 0.0007 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0006 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 126.8 secs total energy = -176.92581844 Ry Harris-Foulkes estimate = -176.92581805 Ry estimated scf accuracy < 0.00000166 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 = 5.20E-09, avg # of iterations = 2.9 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0002 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1609 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 131.5 secs total energy = -176.92581922 Ry Harris-Foulkes estimate = -176.92581907 Ry estimated scf accuracy < 0.00000010 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 = 3.21E-10, avg # of iterations = 2.6 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1610 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 136.1 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581926 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 2.9 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 140.8 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-13, avg # of iterations = 2.6 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 145.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7834 9.7834 9.7834 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6980 -2.6980 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8720 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4786 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7166 8.9313 9.4055 9.7240 10.0330 18.3679 19.6433 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3354 -2.2126 2.9769 5.0601 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4337 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7197 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5557 -2.5557 -2.2745 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1979 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4221 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1725 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 21.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3165 -6.3165 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3111 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2925 18.6400 18.6652 18.6652 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2391 -3.2391 -3.2391 0.1441 7.8459 7.8459 7.8459 8.4737 8.4737 11.3226 11.3226 11.3226 18.0627 18.0627 18.0627 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9481 16.9481 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6980 -2.6980 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9459 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3678 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0601 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5557 -2.5557 -2.2745 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4354 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1979 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4221 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2391 -3.2391 -3.2391 0.1441 7.8459 7.8459 7.8459 8.4738 8.4738 11.3226 11.3226 11.3226 18.0626 18.0626 18.0626 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5648 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49865093 Ry hartree contribution = 27.38846120 Ry xc contribution = -44.84414601 Ry ewald contribution = -151.97148353 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 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.295E-02 3.295E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000001 0.00000001 0.00000000 atom 4 type 1 force = 0.00000001 0.00000000 0.00000001 atom 5 type 1 force = 0.00000000 0.00000001 0.00000001 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 3.295E-02 3.295E-02 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000047 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000047 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000047 0.00 0.00 0.07 kinetic stress (kbar) 20760.23 0.00 0.00 0.00 20760.23 0.00 0.00 0.00 20760.23 local stress (kbar) -4384.81 -0.00 0.00 -0.00 -4384.81 -0.00 0.00 -0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.86 0.00 -0.00 0.00 4082.86 0.00 -0.00 0.00 4082.86 exc-cor stress (kbar) 294.87 0.00 0.00 0.00 294.87 -0.00 0.00 -0.00 294.87 corecor stress (kbar) -5649.66 0.00 -0.00 0.00 -5649.66 -0.00 -0.00 -0.00 -5649.66 ewald stress (kbar) -22654.71 0.00 0.00 0.00 -22654.71 0.00 0.00 0.00 -22654.71 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 13.72s CPU 13.94s WALL ( 2 calls) electrons : 93.49s CPU 94.41s WALL ( 2 calls) forces : 16.45s CPU 16.53s WALL ( 2 calls) stress : 43.04s CPU 43.30s WALL ( 2 calls) Called by init_run: wfcinit : 0.72s CPU 0.73s WALL ( 2 calls) potinit : 2.24s CPU 2.28s WALL ( 2 calls) Called by electrons: c_bands : 18.24s CPU 18.36s WALL ( 20 calls) sum_band : 35.60s CPU 35.96s WALL ( 20 calls) v_of_rho : 6.40s CPU 6.53s WALL ( 22 calls) v_h : 0.21s CPU 0.21s WALL ( 22 calls) v_xc : 7.29s CPU 7.43s WALL ( 26 calls) newd : 35.55s CPU 35.76s WALL ( 22 calls) mix_rho : 0.74s CPU 0.78s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.52s WALL ( 230 calls) cegterg : 15.67s CPU 15.73s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 100 calls) addusdens : 31.68s CPU 32.01s WALL ( 20 calls) Called by *egterg: h_psi : 12.94s CPU 13.03s WALL ( 461 calls) s_psi : 0.77s CPU 0.75s WALL ( 461 calls) g_psi : 0.14s CPU 0.11s WALL ( 351 calls) cdiaghg : 0.37s CPU 0.41s WALL ( 451 calls) cegterg:over : 0.66s CPU 0.64s WALL ( 351 calls) cegterg:upda : 0.54s CPU 0.54s WALL ( 351 calls) cegterg:last : 0.23s CPU 0.20s WALL ( 105 calls) Called by h_psi: h_psi:vloc : 11.40s CPU 11.46s WALL ( 461 calls) h_psi:vnl : 1.48s CPU 1.51s WALL ( 461 calls) add_vuspsi : 0.78s CPU 0.80s WALL ( 461 calls) General routines calbec : 0.94s CPU 0.96s WALL ( 581 calls) fft : 3.72s CPU 3.75s WALL ( 750 calls) ffts : 0.09s CPU 0.09s WALL ( 84 calls) fftw : 10.97s CPU 11.04s WALL ( 14324 calls) interpolate : 0.59s CPU 0.57s WALL ( 84 calls) Parallel routines fft_scatter : 1.27s CPU 1.37s WALL ( 15158 calls) PWSCF : 2m47.22s CPU 2m50.94s WALL This run was terminated on: 18:57: 5 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915792 resources: utime ~1356s, stime ~7s, Rss ~138944, inblocks ~201407, outblocks ~166180 ; . 29 2/data-file.xml db0f54cc40d3b795c9c7f105e35fd880 986f9f06332702a91569c6ad184c2f9bafa63da8 ? output ;
T T F F None free 6.902980366696447E+000 6.902980366696447E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366696447E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366696447E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366696447E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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d,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCPU,Timelimit,Total= CPU,UID,User,UserCPU --parsable --jobs=3D460015'\\nReturn Code: 0\\n-------= ------------------------------------------------------\\nstdout:\\nAllocCPU= S|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|= CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Group|JobID|Jo= bName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|Mi= nCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Partition|= QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspended|Sys= temCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||00:25:2= 8|1528|0:0|00:03:11|18:44:43|18:50:13|0:0|31143|ch3|460015|aiida-34489|||||= |||||8|1|nid01520||36542|normal|1|8|00:02:19|00:18:32|1112|18:47:02|COMPLET= ED|18:44:43|00:00:00|00:00.144|00:30:00|00:01.632|22892|mounet|00:01.488|\\= n1|ch3|1134|00:00:00|0|8532K|77072K|daint||00:03:11|191||00:03:11|18:47:02|= 18:50:13|0:0|||460015.batch|batch|99476K|nid01520|0|246468K|nid01520|0|00:0= 0:00|nid01520|0|1|1|nid01520|1||||1|INVALID|INVALID||18:47:02|COMPLETED|18:= 47:02|00:00:00|00:00.144||00:01.632|||00:01.488|\\n\\nstderr:\\n\\n\", \"ra= w_data\": [\"460015\", \"R\", \"None\", \"daint04\", \"mounet\", \"1\", \"8= \", \"nid01520\", \"normal\", \"30:00\", \"3:02\", \"2014-10-27T18:47:02\",= \"aiida-34489\"], \"annotation\": \"None\", \"requested_wallclock_time_sec= onds\": 1800}", "job_id": "460015", "scheduler_state": "DONE", "parser": "q= uantumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresource_params= ": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpiprocs_per= _machine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/b5/d0/c8e= 9-7a1b-4aef-aa9c-b32ae4c3127e", "state": "FINISHED", "linkname_retrieved": = "retrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3", "retri= eve_singlefile_list": [], "scheduler_lastchecktime": "2014-10-27T17:51:02.6= 86045"}, "2939": {"remote_path": "/scratch/daint/mounet/aiida_run/d8/89/5d2= 2-89ee-40cb-8437-7ee4162db4db"}, "2644": {"cmdline": ["-nk", "8"]}, "1935":= {"array|energy_accuracy": [2], "array|energy_xc": [2], "array|lattice_vect= ors_relax": [1, 3, 3], "array|energy_threshold": [2], "array|energy_one_ele= ctron": [2], "array|energy_smearing": [2], "array|atomic_positions_relax": = [1, 5, 3], "array|fermi_energy": [2], "array|atomic_species_name": [5], "ar= ray|forces": [2, 5, 3], "array|scf_iterations": [2], "array|energy_ewald": = [2], "array|absolute_magnetization": [2], "array|energy_hartree": [2], "arr= ay|energy": [2], "array|total_magnetization": [2], "array|total_force": [2]= , "array|stress": [2, 3, 3]}, "4377": {"array|energy_accuracy": [3], "array= |energy_xc": [3], "array|lattice_vectors_relax": [2, 3, 3], "array|energy_t= hreshold": [3], "array|energy_one_electron": [3], "array|energy_smearing": = [3], "array|atomic_positions_relax": [2, 5, 3], "array|fermi_energy": [3], = "array|atomic_species_name": [5], "array|forces": [3, 5, 3], "array|scf_ite= rations": [3], "array|energy_ewald": [3], "array|stress": [3, 3, 3], "array= |energy_hartree": [3], "array|energy": [3], "array|total_force": [3]}, "223= 9": {"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_sch= eduler-stdout.txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\":= \"459968\", \"wallclock_time_seconds\": 282, \"title\": \"aiida-34174\", \= "num_machines\": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"normal\",= \"num_mpiprocs\": 8, \"allocated_machines_raw\": \"nid04715\", \"submissio= n_time\": {\"date\": \"2014-10-27T18:37:22.000000\", \"timezone\": null}, \= "job_owner\": \"mounet\", \"detailedJobinfo\": \"Detailed jobinfo obtained = with command 'sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,Av= eRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,E= ligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,M= axVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNo= des,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,Resv= CPURAW,Start,State,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,U= serCPU --parsable --jobs=3D459968'\\nReturn Code: 0\\n---------------------= ----------------------------------------\\nstdout:\\nAllocCPUS|Account|Asso= cID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|Der= ivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|M= axRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNod= e|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS= |Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelim= it|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||00:40:32|2432|0:0|00:= 05:04|18:37:06|18:42:26|0:0|31143|ch3|459968|aiida-34174||||||||||8|1|nid04= 715||36542|normal|1|8|00:00:16|00:02:08|128|18:37:22|COMPLETED|18:37:06|00:= 00:00|00:00.184|00:30:00|00:01.568|22892|mounet|00:01.384|\\n1|ch3|1134|00:= 00:00|0|8520K|77072K|daint||00:05:04|304||00:05:04|18:37:22|18:42:26|0:0|||= 459968.batch|batch|8520K|nid04715|0|77072K|nid04715|0|00:00:00|nid04715|0|1= |1|nid04715|1||||1|INVALID|INVALID||18:37:22|COMPLETED|18:37:22|00:00:00|00= :00.184||00:01.568|||00:01.384|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"4599= 68\", \"R\", \"None\", \"daint05\", \"mounet\", \"1\", \"8\", \"nid04715\",= \"normal\", \"30:00\", \"4:42\", \"2014-10-27T18:37:22\", \"aiida-34174\"]= , \"annotation\": \"None\", \"requested_wallclock_time_seconds\": 1800}", "= job_id": "459968", "scheduler_state": "DONE", "parser": "quantumespresso.ba= sicpw", "max_wallclock_seconds": 1800, "jobresource_params": {"num_machines= ": 1, "num_mpiprocs_per_machine": 8, "default_mpiprocs_per_machine": 8}, "r= emote_workdir": "/scratch/daint/mounet/aiida_run/39/72/adc6-7166-4e6c-8f1e-= 7078d4b2bbfd", "state": "FINISHED", "linkname_retrieved": "retrieved", "cus= tom_scheduler_commands": "#SBATCH --account=3Dch3", "retrieve_singlefile_li= st": [], "scheduler_lastchecktime": "2014-10-27T17:43:04.972964"}, "1188": = {"kinds": [{"symbols": ["Sr"], "weights": [1.0], "mass": 87.62, "name": "Sr= "}, {"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, 2.783858781= 63975e-32, 0.0], "kind_name": "Sr"}, {"position": [1.82661203753327, 1.8266= 1203753327, 1.82661203753327], "kind_name": "Si"}, {"position": [1.82661203= 753327, 1.82661203753327, 0.0], "kind_name": "O"}, {"position": [1.82661203= 753327, -4.08450322087953e-33, 1.82661203753327], "kind_name": "O"}, {"posi= tion": [0.0, 1.82661203753327, 1.82661203753327], "kind_name": "O"}], "cell= ": [[3.65322407506654, 0.0, 0.0], [0.0, 3.65322407506654, 0.0], [0.0, 0.0, = 3.65322407506654]]}, "1189": {}, "1187": {"array|kpoints": [20, 3], "array|= weights": [20], "pbc3": true, "pbc2": true, "pbc1": true, "cell": [[3.65322= 407506654, 0.0, 0.0], [0.0, 3.65322407506654, 0.0], [0.0, 0.0, 3.6532240750= 6654]]}, "4407": {"array|kpoints": [20, 3], "array|weights": [20], "pbc3": = true, "pbc2": true, "pbc1": true, "cell": [[3.65289988136671, 0.0, 0.0], [0= .0, 3.65289988136671, 0.0], [0.0, 0.0, 3.65289988136671]]}, "4394": {"xml_w= arnings": [], "monkhorst_pack_offset": [0, 0, 0], "non_colinear_calculation= ": false, "symmetries": [{"symmetry_number": 0, "t_rev": "0"}, {"symmetry_n= umber": 33, "t_rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetr= y_number": 35, "t_rev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symm= etry_number": 37, "t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"s= ymmetry_number": 39, "t_rev": "0"}, {"symmetry_number": 40, "t_rev": "0"}, = {"symmetry_number": 41, "t_rev": "0"}, {"symmetry_number": 42, "t_rev": "0"= }, {"symmetry_number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": = "0"}, {"symmetry_number": 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev= ": "0"}, {"symmetry_number": 47, "t_rev": "0"}, {"symmetry_number": 48, "t_= rev": "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"symmetry_number": 50, = "t_rev": "0"}, {"symmetry_number": 51, "t_rev": "0"}, {"symmetry_number": 5= 2, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_number"= : 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}, {"symmetry_numb= er": 32, "t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_n= umber": 34, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetr= y_number": 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symm= etry_number": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"s= ymmetry_number": 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, = {"symmetry_number": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"= }, {"symmetry_number": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": = "0"}, {"symmetry_number": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev= ": "0"}, {"symmetry_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_= rev": "0"}, {"symmetry_number": 50, "t_rev": "0"}, {"symmetry_number": 51, = "t_rev": "0"}, {"symmetry_number": 52, "t_rev": "0"}, {"symmetry_number": 5= 3, "t_rev": "0"}, {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_number"= : 55, "t_rev": "0"}], "format_version": "1.4.0", "number_of_atoms": 5, "ene= rgy_hartree_units": "eV", "energy": -2407.19815523376, "rho_cutoff_units": = "eV", "energy_hartree": 372.63899787742, "inversion_symmetry": true, "has_e= lectric_field": false, "magnetization_angle2": [0.0, 0.0, 0.0], "homo": 12.= 5648352659869, "number_of_atomic_wfc": 29, "number_of_bands": 20, "fixed_oc= cupations": 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": 12.5648352659869, "lsda": false, "wall_time": " = 3m 4.98s ", "magnetization_angle1": [0.0, 0.0, 0.0], "pp_check_flag": tr= ue, "energy_ewald": -2067.67715594569, "ethr": [], "no_time_rev_operations"= : false, "energy_accuracy_units": "eV", "smearing_method": true, "number_of= _symmetries": 48, "number_of_species": 3, "number_of_bravais_symmetries": 4= 8, "parser_info": "AiiDA QE Parser v0.1", "k_points_units": "2 pi / Angstro= m", "smooth_fft_grid": [36, 36, 36], "homo_units": "eV", "energy_smearing_u= nits": "eV", "constraint_mag": 0, "fermi_energy_units": "eV", "warnings": [= ], "do_not_use_time_reversal": false, "rho_cutoff": 8163.41503518, "pointgr= oup_schoenflies": "O_h", "energy_threshold": 3.95e-13, "pointgroup_internat= ional": "m-3m", "lda_plus_u_calculation": false, "scf_iterations": 11, "bet= a_real_space": false, "charge_density": "./charge-density.dat", "dft_exchan= ge_correlation": "SLA PW PSX PSC", "parser_warnings": [], "wall_time_se= conds": 184.98, "number_of_k_points": 20, "has_dipole_correction": false, "= starting_magnetization": [0.0, 0.0, 0.0], "symmetries_units": "crystal", "v= olume": 48.7431181148757, "forces_units": "ev / angstrom", "stress": [[0.00= 691393753887398, 0.0, 0.0], [0.0, 0.00691393753887398, 0.0], [0.0, 0.0, 0.0= 0691393753887398]], "spin_orbit_calculation": false, "creator_name": "pwscf= ", "energy_one_electron_units": "eV", "wfc_cutoff": 816.341503518, "tetrahe= dron_method": false, "time_reversal_flag": true, "stress_units": "GPascal",= "energy_one_electron": -102.024373726289, "format_name": "qexml", "total_f= orce_units": "ev / angstrom", "energy_xc": -610.135623575264, "energy_smear= ing": 0.0, "q_real_space": false, "energy_units": "eV", "total_force": 0.0,= "number_of_spin_components": 1, "energy_accuracy": 3.537479848578e-11, "lk= point_dir": true, "number_of_electrons": 32.0, "energy_xc_units": "eV", "cr= eator_version": "5.1"}, "1180": {"array|energy_accuracy": [4], "array|energ= y_xc": [4], "array|lattice_vectors_relax": [3, 3, 3], "array|energy_thresho= ld": [4], "array|energy_one_electron": [4], "array|energy_smearing": [4], "= array|atomic_positions_relax": [3, 5, 3], "array|fermi_energy": [4], "array= |atomic_species_name": [5], "array|forces": [4, 5, 3], "array|scf_iteration= s": [4], "array|energy_ewald": [4], "array|stress": [4, 3, 3], "array|energ= y_hartree": [4], "array|energy": [4], "array|total_force": [4]}, "1181": {"= xml_warnings": [], "monkhorst_pack_offset": [0, 0, 0], "non_colinear_calcul= ation": false, "symmetries": [{"symmetry_number": 0, "t_rev": "0"}, {"symme= try_number": 33, "t_rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"sy= mmetry_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_number": 42, "t_rev"= : "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_r= ev": "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_numbe= r": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_nu= mber": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}, {"symmetry= _number": 32, "t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symme= try_number": 34, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"sy= mmetry_number": 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {= "symmetry_number": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}= , {"symmetry_number": 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "= 0"}, {"symmetry_number": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev"= : "0"}, {"symmetry_number": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_r= ev": "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_numbe= r": 53, "t_rev": "0"}, {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_nu= mber": 55, "t_rev": "0"}], "format_version": "1.4.0", "number_of_atoms": 5,= "energy_hartree_units": "eV", "energy": -2407.19815332897, "rho_cutoff_uni= ts": "eV", "energy_hartree": 372.701591950658, "inversion_symmetry": true, = "has_electric_field": false, "magnetization_angle2": [0.0, 0.0, 0.0], "homo= ": 12.5587393793786, "number_of_atomic_wfc": 29, "number_of_bands": 20, "fi= xed_occupations": false, "monkhorst_pack_grid": [6, 6, 6], "energy_ewald_un= its": "eV", "spin_orbit_domag": false, "wfc_cutoff_units": "eV", "fft_grid"= : [54, 54, 54], "fermi_energy": 12.5587393793786, "lsda": false, "wall_time= ": " 4m57.82s ", "magnetization_angle1": [0.0, 0.0, 0.0], "pp_check_fla= g": true, "energy_ewald": -2067.49366645777, "ethr": [], "no_time_rev_opera= tions": false, "energy_accuracy_units": "eV", "smearing_method": true, "num= ber_of_symmetries": 48, "number_of_species": 3, "number_of_bravais_symmetri= es": 48, "parser_info": "AiiDA QE Parser v0.1", "k_points_units": "2 pi / A= ngstrom", "smooth_fft_grid": [36, 36, 36], "homo_units": "eV", "energy_smea= ring_units": "eV", "constraint_mag": 0, "fermi_energy_units": "eV", "warnin= gs": [], "do_not_use_time_reversal": false, "rho_cutoff": 8163.41503518, "p= ointgroup_schoenflies": "O_h", "energy_threshold": 1e-13, "pointgroup_inter= national": "m-3m", "lda_plus_u_calculation": false, "scf_iterations": 12, "= beta_real_space": false, "charge_density": "./charge-density.dat", "dft_exc= hange_correlation": "SLA PW PSX PSC", "parser_warnings": [], "wall_time= _seconds": 297.82, "number_of_k_points": 20, "has_dipole_correction": false= , "starting_magnetization": [0.0, 0.0, 0.0], "symmetries_units": "crystal",= "volume": 48.7560970752625, "forces_units": "ev / angstrom", "stress": [[-= 0.0522222941766013, 0.0, 0.0], [0.0, -0.0522222941766013, 0.0], [0.0, 0.0, = -0.0522222941766013]], "spin_orbit_calculation": false, "creator_name": "pw= scf", "energy_one_electron_units": "eV", "wfc_cutoff": 816.341503518, "tetr= ahedron_method": false, "time_reversal_flag": true, "stress_units": "GPasca= l", "energy_one_electron": -102.284190328443, "format_name": "qexml", "tota= l_force_units": "ev / angstrom", "energy_xc": -610.12188849341, "energy_sme= aring": 0.0, "q_real_space": false, "energy_units": "eV", "total_force": 0.= 0, "number_of_spin_components": 1, "energy_accuracy": 6.938902779903e-13, "= lkpoint_dir": true, "number_of_electrons": 32.0, "energy_xc_units": "eV", "= creator_version": "5.1"}, "1573": {}, "1572": {"kinds": [{"symbols": ["Sr"]= , "weights": [1.0], "mass": 87.62, "name": "Sr"}, {"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": "Sr"}, {"positio= n": [1.8264499406, 1.8264499406, 1.8264499406], "kind_name": "Si"}, {"posit= ion": [1.8264499406, 1.8264499406, 0.0], "kind_name": "O"}, {"position": [1= .8264499406, 0.0, 1.8264499406], "kind_name": "O"}, {"position": [0.0, 1.82= 64499406, 1.8264499406], "kind_name": "O"}], "cell": [[3.6528998814, 0.0, 0= .0], [0.0, 3.6528998814, 0.0], [0.0, 0.0, 3.6528998814]]}, "1577": {"elemen= t": "Sr", "md5": "635bff1625df5273dba4129a01ed8c82", "filename": "sr_pbesol= _v1.uspp.F.UPF"}}} ; quoted-printable 31 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"export_version": "0.2", "aiida_version": "0.6.0", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 32 aiida/nodes/ . . ? ? . . 33 aiida/nodes/05/ . . ? ? . . 34 aiida/nodes/05/b4/ . . ? ? . . 35 aiida/nodes/05/b4/4032-81e1-482c-b137-546ef8737373/ . . ? ? . . 36 aiida/nodes/05/b4/4032-81e1-482c-b137-546ef8737373/path/ . . ? ? . . 37 aiida/nodes/06/ . . ? ? . . 38 aiida/nodes/06/46/ . . ? ? . . 39 aiida/nodes/06/46/74c1-fd6c-4d94-8509-1cd849850b1d/ . . ? ? . . 40 aiida/nodes/06/46/74c1-fd6c-4d94-8509-1cd849850b1d/path/ . . ? ? . . 41 aiida/nodes/06/c6/ . . ? ? . . 42 aiida/nodes/06/c6/596d-94ae-4f0b-a558-701cdd530fb8/ . . ? ? . . 43 aiida/nodes/06/c6/596d-94ae-4f0b-a558-701cdd530fb8/path/ . . ? ? . . 44 aiida/nodes/15/ . . ? ? . . 45 aiida/nodes/15/b9/ . . ? ? . . 46 aiida/nodes/15/b9/fa8c-59fa-47a3-a13b-c5ce79b2cfa3/ . . ? ? . . 47 aiida/nodes/15/b9/fa8c-59fa-47a3-a13b-c5ce79b2cfa3/path/ . . ? ? . . 48 aiida/nodes/1e/ . . ? ? . . 49 aiida/nodes/1e/40/ . . ? ? . . 50 aiida/nodes/1e/40/51c5-d534-4cff-bbec-7acd8f5d4bab/ . . ? ? . . 51 aiida/nodes/1e/40/51c5-d534-4cff-bbec-7acd8f5d4bab/path/ . . ? ? . . 52 aiida/nodes/21/ . . ? ? . . 53 aiida/nodes/21/f5/ . . ? ? . . 54 aiida/nodes/21/f5/1a07-cdde-4b00-85ee-7f9fc12a7f93/ . . ? ? . . 55 aiida/nodes/21/f5/1a07-cdde-4b00-85ee-7f9fc12a7f93/path/ . . ? ? . . 56 aiida/nodes/21/f5/1a07-cdde-4b00-85ee-7f9fc12a7f93/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 57 aiida/nodes/21/f5/1a07-cdde-4b00-85ee-7f9fc12a7f93/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 58 aiida/nodes/21/f5/1a07-cdde-4b00-85ee-7f9fc12a7f93/path/aiida.out d1bfddee324e14ad001db1a9c86890c0 577c3b1cec362d7fcd95f7c01397d6c9b0e5ba8a ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:54:15 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 2261 901 277 81433 20479 3407 Generating pointlists ... new r_m : 0.2062 (alat units) 1.4237 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.4237 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.0135 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 6.9030 a.u. unit-cell volume = 328.9349 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.902980 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Si 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 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 Sr 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.62 Mb ( 81433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.034563 Check: negative starting charge=(component2): -0.028457 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 3.460E-02 2.848E-02 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 3.294E-02 3.123E-02 Magnetic moment per site: atom: 1 charge: 7.3242 magn: 0.1986 constr: 0.0000 atom: 2 charge: 0.7001 magn: 0.0997 constr: 0.0000 atom: 3 charge: 5.3234 magn: 0.8665 constr: 0.0000 atom: 4 charge: 5.3234 magn: 0.8665 constr: 0.0000 atom: 5 charge: 5.3234 magn: 0.8665 constr: 0.0000 total cpu time spent up to now is 14.6 secs total energy = -176.46352543 Ry Harris-Foulkes estimate = -176.28136321 Ry estimated scf accuracy < 1.34365957 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.31 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 2.6 negative rho (up, down): 3.317E-02 3.213E-02 Magnetic moment per site: atom: 1 charge: 7.4069 magn: 0.0983 constr: 0.0000 atom: 2 charge: 0.7652 magn: 0.0478 constr: 0.0000 atom: 3 charge: 5.1046 magn: 0.5524 constr: 0.0000 atom: 4 charge: 5.1046 magn: 0.5524 constr: 0.0000 atom: 5 charge: 5.1046 magn: 0.5524 constr: 0.0000 total cpu time spent up to now is 19.2 secs total energy = -176.70643947 Ry Harris-Foulkes estimate = -177.03418456 Ry estimated scf accuracy < 0.75179050 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 2.0 negative rho (up, down): 3.308E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.3798 magn: -0.0363 constr: 0.0000 atom: 2 charge: 0.7337 magn: -0.0276 constr: 0.0000 atom: 3 charge: 5.1649 magn: 0.0397 constr: 0.0000 atom: 4 charge: 5.1649 magn: 0.0397 constr: 0.0000 atom: 5 charge: 5.1649 magn: 0.0397 constr: 0.0000 total cpu time spent up to now is 23.7 secs total energy = -176.91637714 Ry Harris-Foulkes estimate = -176.89494151 Ry estimated scf accuracy < 0.04814617 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 = 1.50E-04, avg # of iterations = 2.4 negative rho (up, down): 3.302E-02 3.298E-02 Magnetic moment per site: atom: 1 charge: 7.3814 magn: -0.0171 constr: 0.0000 atom: 2 charge: 0.7325 magn: -0.0144 constr: 0.0000 atom: 3 charge: 5.1622 magn: 0.0190 constr: 0.0000 atom: 4 charge: 5.1622 magn: 0.0190 constr: 0.0000 atom: 5 charge: 5.1622 magn: 0.0190 constr: 0.0000 total cpu time spent up to now is 28.3 secs total energy = -176.92529422 Ry Harris-Foulkes estimate = -176.92468540 Ry estimated scf accuracy < 0.00036695 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.7 negative rho (up, down): 3.295E-02 3.293E-02 Magnetic moment per site: atom: 1 charge: 7.3800 magn: 0.0006 constr: 0.0000 atom: 2 charge: 0.7338 magn: -0.0016 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 33.3 secs total energy = -176.92574102 Ry Harris-Foulkes estimate = -176.92558091 Ry estimated scf accuracy < 0.00007334 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 = 2.29E-07, avg # of iterations = 3.3 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3806 magn: 0.0006 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0006 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 38.0 secs total energy = -176.92581853 Ry Harris-Foulkes estimate = -176.92581800 Ry estimated scf accuracy < 0.00000128 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 = 4.01E-09, avg # of iterations = 2.9 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1609 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 42.7 secs total energy = -176.92581923 Ry Harris-Foulkes estimate = -176.92581909 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.6 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1610 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 47.3 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581926 Ry estimated scf accuracy < 2.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-12, avg # of iterations = 3.1 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 51.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.0E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-13, avg # of iterations = 2.7 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 56.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7834 9.7834 9.7834 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6980 -2.6980 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8720 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7166 8.9313 9.4055 9.7240 10.0330 18.3679 19.6433 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0601 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7197 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5557 -2.5557 -2.2745 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1979 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4221 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1725 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3165 -6.3165 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3111 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2925 18.6400 18.6652 18.6652 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2391 -3.2391 -3.2391 0.1441 7.8459 7.8459 7.8459 8.4737 8.4737 11.3226 11.3226 11.3226 18.0627 18.0627 18.0627 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9481 16.9481 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6979 -2.6979 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3678 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0600 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5556 -2.5556 -2.2744 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4354 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1978 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4220 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2390 -3.2390 -3.2390 0.1441 7.8459 7.8459 7.8459 8.4738 8.4738 11.3226 11.3226 11.3226 18.0626 18.0626 18.0626 22.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5651 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49864842 Ry hartree contribution = 27.38845768 Ry xc contribution = -44.84414500 Ry ewald contribution = -151.97148353 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 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.295E-02 3.295E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000001 0.00000001 0.00000000 atom 4 type 1 force = 0.00000001 0.00000000 0.00000001 atom 5 type 1 force = 0.00000000 0.00000001 0.00000001 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 3.295E-02 3.295E-02 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000045 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000045 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000045 0.00 0.00 0.07 kinetic stress (kbar) 20760.23 0.00 0.00 0.00 20760.23 0.00 0.00 0.00 20760.23 local stress (kbar) -4384.81 0.00 0.00 0.00 -4384.81 0.00 0.00 0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.86 -0.00 -0.00 -0.00 4082.86 -0.00 -0.00 -0.00 4082.86 exc-cor stress (kbar) 294.87 -0.00 -0.00 -0.00 294.87 -0.00 -0.00 -0.00 294.87 corecor stress (kbar) -5649.66 0.00 -0.00 0.00 -5649.66 0.00 -0.00 0.00 -5649.66 ewald stress (kbar) -22654.71 0.00 0.00 0.00 -22654.71 0.00 0.00 0.00 -22654.71 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 = -176.9258192701 Ry Begin final coordinates new unit-cell volume = 328.93487 a.u.^3 ( 48.74312 Ang^3 ) CELL_PARAMETERS (angstrom) 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.826449941 1.826449941 1.826449941 O 1.826449941 1.826449941 0.000000000 O 1.826449941 0.000000000 1.826449941 O 0.000000000 1.826449941 1.826449941 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 2261 901 277 81433 20479 3407 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 6.9030 a.u. unit-cell volume = 328.9349 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.902980 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization O 0.500 Si 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 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 Sr 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.034563 Check: negative starting charge=(component2): -0.028457 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 3.460E-02 2.848E-02 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 97.5 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 12.0 negative rho (up, down): 3.285E-02 3.108E-02 Magnetic moment per site: atom: 1 charge: 7.3221 magn: 0.1986 constr: 0.0000 atom: 2 charge: 0.7006 magn: 0.1006 constr: 0.0000 atom: 3 charge: 5.3227 magn: 0.8642 constr: 0.0000 atom: 4 charge: 5.3227 magn: 0.8642 constr: 0.0000 atom: 5 charge: 5.3227 magn: 0.8642 constr: 0.0000 total cpu time spent up to now is 103.5 secs total energy = -176.47170419 Ry Harris-Foulkes estimate = -176.28480563 Ry estimated scf accuracy < 1.33945244 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.29 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 2.4 negative rho (up, down): 3.314E-02 3.203E-02 Magnetic moment per site: atom: 1 charge: 7.4060 magn: 0.0974 constr: 0.0000 atom: 2 charge: 0.7647 magn: 0.0478 constr: 0.0000 atom: 3 charge: 5.1047 magn: 0.5495 constr: 0.0000 atom: 4 charge: 5.1047 magn: 0.5495 constr: 0.0000 atom: 5 charge: 5.1047 magn: 0.5495 constr: 0.0000 total cpu time spent up to now is 108.1 secs total energy = -176.70971026 Ry Harris-Foulkes estimate = -177.03091936 Ry estimated scf accuracy < 0.73771577 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.0 negative rho (up, down): 3.315E-02 3.310E-02 Magnetic moment per site: atom: 1 charge: 7.3805 magn: -0.0363 constr: 0.0000 atom: 2 charge: 0.7337 magn: -0.0274 constr: 0.0000 atom: 3 charge: 5.1647 magn: 0.0405 constr: 0.0000 atom: 4 charge: 5.1647 magn: 0.0405 constr: 0.0000 atom: 5 charge: 5.1647 magn: 0.0405 constr: 0.0000 total cpu time spent up to now is 112.6 secs total energy = -176.91667850 Ry Harris-Foulkes estimate = -176.89554011 Ry estimated scf accuracy < 0.04804186 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 = 1.50E-04, avg # of iterations = 2.0 negative rho (up, down): 3.306E-02 3.296E-02 Magnetic moment per site: atom: 1 charge: 7.3814 magn: -0.0173 constr: 0.0000 atom: 2 charge: 0.7325 magn: -0.0143 constr: 0.0000 atom: 3 charge: 5.1622 magn: 0.0189 constr: 0.0000 atom: 4 charge: 5.1622 magn: 0.0189 constr: 0.0000 atom: 5 charge: 5.1622 magn: 0.0189 constr: 0.0000 total cpu time spent up to now is 117.2 secs total energy = -176.92533514 Ry Harris-Foulkes estimate = -176.92473295 Ry estimated scf accuracy < 0.00036670 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.7 negative rho (up, down): 3.295E-02 3.293E-02 Magnetic moment per site: atom: 1 charge: 7.3800 magn: 0.0006 constr: 0.0000 atom: 2 charge: 0.7338 magn: -0.0017 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 122.2 secs total energy = -176.92574204 Ry Harris-Foulkes estimate = -176.92558488 Ry estimated scf accuracy < 0.00007331 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 = 2.29E-07, avg # of iterations = 3.0 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3806 magn: 0.0007 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0006 constr: 0.0000 atom: 3 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1608 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1608 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 126.8 secs total energy = -176.92581844 Ry Harris-Foulkes estimate = -176.92581805 Ry estimated scf accuracy < 0.00000166 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 = 5.20E-09, avg # of iterations = 2.9 negative rho (up, down): 3.296E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0002 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.1609 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.1609 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 131.5 secs total energy = -176.92581922 Ry Harris-Foulkes estimate = -176.92581907 Ry estimated scf accuracy < 0.00000010 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 = 3.21E-10, avg # of iterations = 2.6 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.1610 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.1610 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 136.1 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581926 Ry estimated scf accuracy < 3.8E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 2.9 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 140.8 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.5E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-13, avg # of iterations = 2.6 negative rho (up, down): 3.295E-02 3.295E-02 Magnetic moment per site: atom: 1 charge: 7.3807 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.7336 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1609 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1609 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 145.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7834 9.7834 9.7834 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6980 -2.6980 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8720 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4786 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7166 8.9313 9.4055 9.7240 10.0330 18.3679 19.6433 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3354 -2.2126 2.9769 5.0601 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4337 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7197 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5557 -2.5557 -2.2745 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1979 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4221 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1725 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 21.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3165 -6.3165 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3111 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2925 18.6400 18.6652 18.6652 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2391 -3.2391 -3.2391 0.1441 7.8459 7.8459 7.8459 8.4737 8.4737 11.3226 11.3226 11.3226 18.0627 18.0627 18.0627 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9481 16.9481 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6980 -2.6980 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9459 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4778 -2.0473 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3678 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2996 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0601 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5557 -2.5557 -2.2745 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4354 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1979 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2136 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4359 -7.5351 -6.7700 -6.0786 -2.7676 -2.4221 -2.3327 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4490 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.3970 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2391 -3.2391 -3.2391 0.1441 7.8459 7.8459 7.8459 8.4738 8.4738 11.3226 11.3226 11.3226 18.0626 18.0626 18.0626 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5648 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49865093 Ry hartree contribution = 27.38846120 Ry xc contribution = -44.84414601 Ry ewald contribution = -151.97148353 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 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.295E-02 3.295E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000001 0.00000001 0.00000000 atom 4 type 1 force = 0.00000001 0.00000000 0.00000001 atom 5 type 1 force = 0.00000000 0.00000001 0.00000001 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 3.295E-02 3.295E-02 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000047 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000047 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000047 0.00 0.00 0.07 kinetic stress (kbar) 20760.23 0.00 0.00 0.00 20760.23 0.00 0.00 0.00 20760.23 local stress (kbar) -4384.81 -0.00 0.00 -0.00 -4384.81 -0.00 0.00 -0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.86 0.00 -0.00 0.00 4082.86 0.00 -0.00 0.00 4082.86 exc-cor stress (kbar) 294.87 0.00 0.00 0.00 294.87 -0.00 0.00 -0.00 294.87 corecor stress (kbar) -5649.66 0.00 -0.00 0.00 -5649.66 -0.00 -0.00 -0.00 -5649.66 ewald stress (kbar) -22654.71 0.00 0.00 0.00 -22654.71 0.00 0.00 0.00 -22654.71 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 13.72s CPU 13.94s WALL ( 2 calls) electrons : 93.49s CPU 94.41s WALL ( 2 calls) forces : 16.45s CPU 16.53s WALL ( 2 calls) stress : 43.04s CPU 43.30s WALL ( 2 calls) Called by init_run: wfcinit : 0.72s CPU 0.73s WALL ( 2 calls) potinit : 2.24s CPU 2.28s WALL ( 2 calls) Called by electrons: c_bands : 18.24s CPU 18.36s WALL ( 20 calls) sum_band : 35.60s CPU 35.96s WALL ( 20 calls) v_of_rho : 6.40s CPU 6.53s WALL ( 22 calls) v_h : 0.21s CPU 0.21s WALL ( 22 calls) v_xc : 7.29s CPU 7.43s WALL ( 26 calls) newd : 35.55s CPU 35.76s WALL ( 22 calls) mix_rho : 0.74s CPU 0.78s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.52s WALL ( 230 calls) cegterg : 15.67s CPU 15.73s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 100 calls) addusdens : 31.68s CPU 32.01s WALL ( 20 calls) Called by *egterg: h_psi : 12.94s CPU 13.03s WALL ( 461 calls) s_psi : 0.77s CPU 0.75s WALL ( 461 calls) g_psi : 0.14s CPU 0.11s WALL ( 351 calls) cdiaghg : 0.37s CPU 0.41s WALL ( 451 calls) cegterg:over : 0.66s CPU 0.64s WALL ( 351 calls) cegterg:upda : 0.54s CPU 0.54s WALL ( 351 calls) cegterg:last : 0.23s CPU 0.20s WALL ( 105 calls) Called by h_psi: h_psi:vloc : 11.40s CPU 11.46s WALL ( 461 calls) h_psi:vnl : 1.48s CPU 1.51s WALL ( 461 calls) add_vuspsi : 0.78s CPU 0.80s WALL ( 461 calls) General routines calbec : 0.94s CPU 0.96s WALL ( 581 calls) fft : 3.72s CPU 3.75s WALL ( 750 calls) ffts : 0.09s CPU 0.09s WALL ( 84 calls) fftw : 10.97s CPU 11.04s WALL ( 14324 calls) interpolate : 0.59s CPU 0.57s WALL ( 84 calls) Parallel routines fft_scatter : 1.27s CPU 1.37s WALL ( 15158 calls) PWSCF : 2m47.22s CPU 2m50.94s WALL This run was terminated on: 18:57: 5 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915792 resources: utime ~1356s, stime ~7s, Rss ~138944, inblocks ~201407, outblocks ~166180 ; . 59 aiida/nodes/21/f5/1a07-cdde-4b00-85ee-7f9fc12a7f93/path/data-file.xml db0f54cc40d3b795c9c7f105e35fd880 986f9f06332702a91569c6ad184c2f9bafa63da8 ? ? ;
T T F F None free 6.902980366696447E+000 6.902980366696447E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366696447E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366696447E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366696447E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 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 2601 F 81433 20479 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 2 F 29 20 3.200000000000000E+001 4.617491185209289E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 1.388888888888888E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 1.388888888888888E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 3.703703703703703E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 3.703703703703703E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 4.629629629629629E-003 2601 2553 2577 2601 2594 2594 2579 2578 2592 2590 2544 2593 2584 2596 2577 2586 2556 2566 2560 2548 2512
; . 60 aiida/nodes/24/ . . ? ? . . 61 aiida/nodes/24/01/ . . ? ? . . 62 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 63 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 64 aiida/nodes/2a/ . . ? ? . . 65 aiida/nodes/2a/59/ . . ? ? . . 66 aiida/nodes/2a/59/8130-8cf2-4c94-9925-0d3692a329ac/ . . ? ? . . 67 aiida/nodes/2a/59/8130-8cf2-4c94-9925-0d3692a329ac/path/ . . ? ? . . 68 aiida/nodes/2a/59/8130-8cf2-4c94-9925-0d3692a329ac/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ? ;=93NUMPY=01=00F=00{'descr': '=A7=F0=C8=91=E4=3DQJZ=96^=D4=F0=3D ; quoted-printable 73 aiida/nodes/2a/59/8130-8cf2-4c94-9925-0d3692a329ac/path/energy_ewald.npy 2853957cac262c62125c40a1bbd57ba7 7e6c19a34b5bdfbe270bf0ab0a48e420a3c9507f ? ? ;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 115 aiida/nodes/39/72/adc6-7166-4e6c-8f1e-7078d4b2bbfd/raw_input/aiida.in 47c1bd9837342f26cb03f2444e487aaa 4ea2d34eabc5a7fd1bb7f4674d5611d2911b3d02 ? ? ;&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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Si 1.8474379850 1.8474379850 1.8474379850 O 1.8474379850 1.8474379850 0.0000000000 O 1.8474379850 0.0000000000 1.8474379850 O 0.0000000000 1.8474379850 1.8474379850 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6948759700 0.0000000000 0.0000000000 0.0000000000 3.6948759700 0.0000000000 0.0000000000 0.0000000000 3.6948759700 ; . 116 aiida/nodes/39/72/adc6-7166-4e6c-8f1e-7078d4b2bbfd/raw_input/out/ . . ? ? . . 117 aiida/nodes/39/72/adc6-7166-4e6c-8f1e-7078d4b2bbfd/raw_input/pseudo/ . . ? ? . . 118 aiida/nodes/3b/ . . ? ? . . 119 aiida/nodes/3b/18/ . . ? ? . . 120 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 121 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 122 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 1.17719520345E-04 1.25028122389E-04 1.32461654785E-04 1.40022253043E-04 1.47712089177E-04 1.55533372328E-04 1.63488349398E-04 1.71579305700E-04 1.79808565607E-04 1.88178493228E-04 1.96691493080E-04 2.05350010784E-04 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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 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0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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1.59937166224E-09 1.06955540204E-09 7.10343178425E-10 4.68460531089E-10 3.06713927747E-10 1.99317314524E-10 1.28519797439E-10 8.21896913460E-11 5.20963512425E-11 3.26973158072E-11 2.02886109326E-11 1.24140482356E-11 7.45780003839E-12 4.36566258972E-12 2.45599163840E-12 1.29268811061E-12 6.00903473935E-13 2.12167476009E-13 3.00889518926E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 123 aiida/nodes/3d/ . . ? ? . . 124 aiida/nodes/3d/11/ . . ? ? . . 125 aiida/nodes/3d/11/dd8f-754d-4a5a-b772-c5893dd3069f/ . . ? ? . . 126 aiida/nodes/3d/11/dd8f-754d-4a5a-b772-c5893dd3069f/path/ . . ? ? . . 127 aiida/nodes/3d/11/dd8f-754d-4a5a-b772-c5893dd3069f/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 128 aiida/nodes/3d/11/dd8f-754d-4a5a-b772-c5893dd3069f/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 129 aiida/nodes/3d/11/dd8f-754d-4a5a-b772-c5893dd3069f/path/aiida.out f3a5e5083da53d656eb25bb091cc3822 6b653d3ebefa3c5bd8ae255fe6cdb8c8ee554de1 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:47: 7 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 2261 901 277 81433 20479 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.9036 a.u. unit-cell volume = 329.0225 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.903593 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr 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 Sr 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.62 Mb ( 81433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063023 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.309E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 6.416E-02 0.000E+00 total cpu time spent up to now is 12.3 secs total energy = -176.50248796 Ry Harris-Foulkes estimate = -177.22580501 Ry estimated scf accuracy < 0.96737358 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.2 negative rho (up, down): 6.522E-02 0.000E+00 total cpu time spent up to now is 15.5 secs total energy = -176.74623825 Ry Harris-Foulkes estimate = -177.17693951 Ry estimated scf accuracy < 0.87099479 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 2.0 negative rho (up, down): 6.608E-02 0.000E+00 total cpu time spent up to now is 18.5 secs total energy = -176.92369657 Ry Harris-Foulkes estimate = -176.92462646 Ry estimated scf accuracy < 0.00342725 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.8 negative rho (up, down): 6.598E-02 0.000E+00 total cpu time spent up to now is 21.8 secs total energy = -176.92580511 Ry Harris-Foulkes estimate = -176.92583724 Ry estimated scf accuracy < 0.00010151 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 2.2 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 24.8 secs total energy = -176.92581769 Ry Harris-Foulkes estimate = -176.92581933 Ry estimated scf accuracy < 0.00000903 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.1 negative rho (up, down): 6.590E-02 0.000E+00 total cpu time spent up to now is 27.9 secs total energy = -176.92581905 Ry Harris-Foulkes estimate = -176.92582016 Ry estimated scf accuracy < 0.00000296 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-09, avg # of iterations = 1.3 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 30.8 secs total energy = -176.92581906 Ry Harris-Foulkes estimate = -176.92581923 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 33.9 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581914 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.8 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 36.9 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-12, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 39.9 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 1.4E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-13, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5722 -8.5459 -5.3610 -5.3610 -2.7499 -2.7499 -2.7499 4.6460 4.6460 4.6460 9.7798 9.7798 9.7798 10.6035 10.6035 10.6035 14.3020 16.9438 16.9438 18.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5539 -8.5107 -5.7211 -5.3421 -2.7024 -2.7024 -2.4458 4.6341 4.6341 4.6625 9.4548 9.5575 9.5575 9.9417 10.4119 10.4119 15.1196 17.5104 17.5740 18.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5168 -8.4441 -6.2612 -5.3040 -2.6039 -2.6039 -2.0562 4.5915 4.5915 4.8738 8.7641 8.9018 9.2436 9.2436 9.9972 9.9972 16.8356 18.8224 18.9046 19.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4981 -8.4140 -6.4787 -5.2846 -2.5527 -2.5527 -1.9328 4.5594 4.5594 5.1116 8.1421 8.6592 9.1668 9.1668 9.7503 9.7503 18.0191 19.4699 19.7842 20.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5364 -8.4461 -5.8809 -5.4966 -2.6579 -2.5099 -2.3963 3.9775 4.6584 5.4295 8.7665 9.3295 9.3651 9.7948 10.1876 10.5773 15.7163 17.8690 18.0907 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.5011 -8.3054 -6.3687 -5.5041 -2.5659 -2.4785 -2.1352 3.6937 4.6948 6.0463 7.8686 8.8453 8.9993 9.7016 9.7176 10.3347 17.2056 18.9084 19.4377 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4833 -8.2271 -6.6003 -5.4848 -2.5183 -2.4825 -2.0522 3.6840 4.7049 6.2967 7.4161 8.7131 8.9279 9.4019 9.7203 10.0292 18.3599 19.6382 20.3337 20.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2592 PWs) bands (ev): -20.4695 -7.9539 -6.6396 -5.8804 -2.4879 -2.3044 -2.2632 3.1314 4.9259 6.8995 7.2169 8.5916 8.9355 9.0748 9.7661 10.7730 18.2330 19.4546 20.8109 20.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2590 PWs) bands (ev): -20.4535 -7.6948 -6.8334 -6.0822 -2.4478 -2.3401 -2.2175 2.9736 5.0572 6.5109 7.6978 8.4847 8.6768 9.1545 9.5833 10.8769 19.3387 20.0494 20.7074 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4385 -6.9455 -6.9455 -6.8806 -2.4117 -2.2674 -2.2674 2.7163 5.2841 6.1574 8.2773 8.2773 8.4390 9.3761 9.3761 11.2002 20.3491 20.3955 20.9060 20.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2593 PWs) bands (ev): -20.5198 -8.3632 -5.8203 -5.8203 -2.5603 -2.5603 -2.2793 3.3667 5.4498 5.4498 8.5925 8.7581 8.7581 10.1270 10.4545 10.4545 16.1443 18.2529 18.2529 20.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4862 -8.1690 -6.3837 -5.6904 -2.6724 -2.4143 -2.1617 2.9578 5.4848 6.3307 7.6733 8.2438 8.7497 10.0958 10.2092 10.2476 17.4277 19.1404 19.3809 20.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4692 -8.0468 -6.6540 -5.6203 -2.7351 -2.3052 -2.2027 2.8938 5.4993 6.6646 7.2737 8.0836 8.9800 9.7634 9.9788 10.1486 18.5346 19.9028 20.0933 21.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4559 -7.8167 -6.5417 -5.9898 -2.7251 -2.4858 -2.2185 2.3052 5.9670 7.0449 7.2662 8.2225 8.3010 9.9880 10.1916 10.7724 18.2365 19.5957 20.1229 20.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2586 PWs) bands (ev): -20.4407 -7.5375 -6.7727 -6.0817 -2.7720 -2.4267 -2.3375 2.0946 6.1026 6.7850 7.7130 8.0761 8.4499 9.8682 10.0393 10.9045 19.1648 20.0413 20.3739 20.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4263 -6.8370 -6.8370 -6.7804 -2.6410 -2.4992 -2.4992 1.7898 6.3406 6.5877 8.0765 8.0765 8.4467 9.9232 9.9232 11.2292 19.8226 19.9933 19.9933 20.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4286 -7.4515 -6.3195 -6.3195 -2.8710 -2.8710 -2.4325 1.3865 7.2340 7.3841 7.3841 7.9789 7.9789 10.6068 10.6068 10.8920 18.3039 19.5762 19.5762 20.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2560 PWs) bands (ev): -20.4148 -7.1114 -6.6491 -6.1902 -3.0798 -2.8136 -2.6547 1.0368 7.2715 7.4645 7.8263 7.8526 8.2526 10.6459 10.6827 11.0427 18.6346 19.0673 19.4602 21.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2548 PWs) bands (ev): -20.4018 -6.5870 -6.5870 -6.5606 -3.0543 -2.9832 -2.9832 0.6150 7.4269 7.8166 7.8937 7.8937 8.4624 10.8515 10.8515 11.2883 18.6339 18.6591 18.6591 21.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3895 -6.4386 -6.4386 -6.4386 -3.2431 -3.2431 -3.2431 0.1416 7.8421 7.8421 7.8421 8.4702 8.4702 11.3185 11.3185 11.3185 18.0567 18.0567 18.0567 22.3234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5589 ev ! total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 3.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -7.51774859 Ry hartree contribution = 27.39306270 Ry xc contribution = -44.84313594 Ry ewald contribution = -151.95799730 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.52 -0.00000355 0.00000000 0.00000000 -0.52 0.00 0.00 0.00000000 -0.00000355 0.00000000 0.00 -0.52 0.00 0.00000000 0.00000000 -0.00000355 0.00 0.00 -0.52 kinetic stress (kbar) 20753.90 0.00 0.00 0.00 20753.90 0.00 0.00 0.00 20753.90 local stress (kbar) -4386.25 -0.00 -0.00 -0.00 -4386.25 -0.00 -0.00 -0.00 -4386.25 nonloc. stress (kbar) 7549.25 0.00 0.00 0.00 7549.25 0.00 0.00 0.00 7549.25 hartree stress (kbar) 4082.45 0.00 -0.00 0.00 4082.45 0.00 -0.00 0.00 4082.45 exc-cor stress (kbar) 294.92 0.00 0.00 0.00 294.92 0.00 0.00 0.00 294.92 corecor stress (kbar) -5648.13 -0.00 -0.00 -0.00 -5648.13 -0.00 -0.00 -0.00 -5648.13 ewald stress (kbar) -22646.67 -0.00 0.00 -0.00 -22646.67 0.00 0.00 0.00 -22646.67 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 = -176.9258191345 Ry new trust radius = 0.0003219371 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 328.93487 a.u.^3 ( 48.74312 Ang^3 ) CELL_PARAMETERS (angstrom) 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Si 1.826449941 1.826449941 1.826449941 O 1.826449941 1.826449941 0.000000000 O 1.826449941 0.000000000 1.826449941 O 0.000000000 1.826449941 1.826449941 Writing output data file aiida.save Check: negative starting charge= -0.063023 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.063020 negative rho (up, down): 6.589E-02 0.000E+00 extrapolated charge 31.99149, renormalised to 32.00000 total cpu time spent up to now is 79.4 secs per-process dynamical memory: 49.0 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 = 1.53E-08, avg # of iterations = 1.0 negative rho (up, down): 6.592E-02 0.000E+00 total cpu time spent up to now is 83.8 secs total energy = -176.92581296 Ry Harris-Foulkes estimate = -176.92868520 Ry estimated scf accuracy < 0.00000478 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.5 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 87.0 secs total energy = -176.92581840 Ry Harris-Foulkes estimate = -176.92582507 Ry estimated scf accuracy < 0.00001966 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.1 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 90.0 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581998 Ry estimated scf accuracy < 0.00000248 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 1.1 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 93.0 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581941 Ry estimated scf accuracy < 0.00000062 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 1.9 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 95.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581932 Ry estimated scf accuracy < 0.00000018 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 98.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581928 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 101.9 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 5.6E-09 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 104.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6979 -2.6979 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9460 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6614 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4777 -2.0472 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3679 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2995 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0600 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8779 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5556 -2.5556 -2.2744 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1978 2.8969 5.5023 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2135 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9918 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2586 PWs) bands (ev): -20.4358 -7.5351 -6.7700 -6.0786 -2.7676 -2.4220 -2.3326 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4214 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4491 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2548 PWs) bands (ev): -20.3969 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2390 -3.2390 -3.2390 0.1441 7.8459 7.8459 7.8459 8.4738 8.4738 11.3226 11.3226 11.3226 18.0627 18.0627 18.0627 22.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5650 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49864215 Ry hartree contribution = 27.38844886 Ry xc contribution = -44.84414246 Ry ewald contribution = -151.97148353 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.06 0.00000041 0.00000000 0.00000000 0.06 0.00 0.00 0.00000000 0.00000041 0.00000000 0.00 0.06 0.00 0.00000000 0.00000000 0.00000041 0.00 0.00 0.06 kinetic stress (kbar) 20760.22 0.00 0.00 0.00 20760.22 0.00 0.00 0.00 20760.22 local stress (kbar) -4384.81 -0.00 -0.00 -0.00 -4384.81 -0.00 -0.00 -0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.85 -0.00 -0.00 -0.00 4082.85 0.00 -0.00 0.00 4082.85 exc-cor stress (kbar) 294.87 -0.00 -0.00 -0.00 294.87 0.00 -0.00 0.00 294.87 corecor stress (kbar) -5649.66 0.00 -0.00 0.00 -5649.66 0.00 0.00 0.00 -5649.66 ewald stress (kbar) -22654.71 -0.00 0.00 -0.00 -22654.71 0.00 0.00 0.00 -22654.71 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 = -176.9258192701 Ry Begin final coordinates new unit-cell volume = 328.93487 a.u.^3 ( 48.74312 Ang^3 ) CELL_PARAMETERS (angstrom) 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 0.000000000 0.000000000 0.000000000 3.652899881 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 -0.000000000 0.000000000 Si 1.826449941 1.826449941 1.826449941 O 1.826449941 1.826449941 0.000000000 O 1.826449941 0.000000000 1.826449941 O 0.000000000 1.826449941 1.826449941 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 2261 901 277 81433 20479 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.9036 a.u. unit-cell volume = 328.9349 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.903593 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) = ( 0.999911 0.000000 0.000000 ) a(2) = ( 0.000000 0.999911 0.000000 ) a(3) = ( 0.000000 0.000000 0.999911 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000089 0.000000 0.000000 ) b(2) = ( 0.000000 1.000089 0.000000 ) b(3) = ( 0.000000 0.000000 1.000089 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4999556 0.4999556 0.4999556 ) 3 O tau( 3) = ( 0.4999556 0.4999556 0.0000000 ) 4 O tau( 4) = ( 0.4999556 0.0000000 0.4999556 ) 5 O tau( 5) = ( 0.0000000 0.4999556 0.4999556 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr 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 0.1666815), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333629), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000444), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666815 0.1666815), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666815 0.3333629), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666815 -0.5000444), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333629 0.3333629), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333629 -0.5000444), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000444 -0.5000444), wk = 0.0277778 k( 11) = ( 0.1666815 0.1666815 0.1666815), wk = 0.0740741 k( 12) = ( 0.1666815 0.1666815 0.3333629), wk = 0.2222222 k( 13) = ( 0.1666815 0.1666815 -0.5000444), wk = 0.1111111 k( 14) = ( 0.1666815 0.3333629 0.3333629), wk = 0.2222222 k( 15) = ( 0.1666815 0.3333629 -0.5000444), wk = 0.2222222 k( 16) = ( 0.1666815 -0.5000444 -0.5000444), wk = 0.0555556 k( 17) = ( 0.3333629 0.3333629 0.3333629), wk = 0.0740741 k( 18) = ( 0.3333629 0.3333629 -0.5000444), wk = 0.1111111 k( 19) = ( 0.3333629 -0.5000444 -0.5000444), wk = 0.0555556 k( 20) = ( -0.5000444 -0.5000444 -0.5000444), 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063020 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.308E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 135.8 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.4 negative rho (up, down): 6.391E-02 0.000E+00 total cpu time spent up to now is 139.6 secs total energy = -176.50664853 Ry Harris-Foulkes estimate = -177.22907166 Ry estimated scf accuracy < 0.96579015 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.0 negative rho (up, down): 6.509E-02 0.000E+00 total cpu time spent up to now is 142.8 secs total energy = -176.74729762 Ry Harris-Foulkes estimate = -177.17608058 Ry estimated scf accuracy < 0.86636250 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 2.0 negative rho (up, down): 6.614E-02 0.000E+00 total cpu time spent up to now is 145.8 secs total energy = -176.92382467 Ry Harris-Foulkes estimate = -176.92475212 Ry estimated scf accuracy < 0.00346130 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.3 negative rho (up, down): 6.601E-02 0.000E+00 total cpu time spent up to now is 149.0 secs total energy = -176.92580470 Ry Harris-Foulkes estimate = -176.92584270 Ry estimated scf accuracy < 0.00011229 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 2.4 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 152.1 secs total energy = -176.92581736 Ry Harris-Foulkes estimate = -176.92581998 Ry estimated scf accuracy < 0.00000987 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.0 negative rho (up, down): 6.590E-02 0.000E+00 total cpu time spent up to now is 155.1 secs total energy = -176.92581910 Ry Harris-Foulkes estimate = -176.92582025 Ry estimated scf accuracy < 0.00000282 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 1.9 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 158.1 secs total energy = -176.92581920 Ry Harris-Foulkes estimate = -176.92581932 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 161.2 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 9.3E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 164.2 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-13, avg # of iterations = 3.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 167.3 secs total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-13, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 170.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5675 -8.5436 -5.3576 -5.3576 -2.7455 -2.7455 -2.7455 4.6491 4.6491 4.6491 9.7833 9.7833 9.7833 10.6077 10.6077 10.6077 14.3101 16.9480 16.9480 18.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.5492 -8.5084 -5.7179 -5.3387 -2.6979 -2.6979 -2.4411 4.6371 4.6371 4.6657 9.4583 9.5610 9.5610 9.9459 10.4160 10.4160 15.1274 17.5148 17.5785 18.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5121 -8.4419 -6.2582 -5.3005 -2.5993 -2.5993 -2.0512 4.5943 4.5943 4.8772 8.7681 8.9050 9.2471 9.2471 10.0010 10.0010 16.8434 18.8274 18.9096 19.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.4933 -8.4119 -6.4757 -5.2812 -2.5480 -2.5480 -1.9277 4.5621 4.5621 5.1153 8.1458 8.6623 9.1704 9.1704 9.7540 9.7540 18.0271 19.4751 19.7896 20.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2594 PWs) bands (ev): -20.5317 -8.4438 -5.8778 -5.4933 -2.6534 -2.5052 -2.3916 3.9804 4.6613 5.4326 8.7699 9.3329 9.3690 9.7984 10.1916 10.5815 15.7241 17.8735 18.0953 19.6414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2579 PWs) bands (ev): -20.4964 -8.3032 -6.3658 -5.5007 -2.5613 -2.4738 -2.1302 3.6967 4.6976 6.0496 7.8719 8.8488 9.0027 9.7053 9.7212 10.3388 17.2134 18.9133 19.4428 20.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2578 PWs) bands (ev): -20.4785 -8.2250 -6.5974 -5.4815 -2.5136 -2.4777 -2.0472 3.6872 4.7076 6.3001 7.4193 8.7165 8.9313 9.4055 9.7240 10.0330 18.3679 19.6434 20.3392 20.6399 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.3334 ( 2592 PWs) bands (ev): -20.4647 -7.9516 -6.6368 -5.8772 -2.4832 -2.2995 -2.2584 3.1347 4.9287 6.9025 7.2204 8.5947 8.9391 9.0783 9.7700 10.7770 18.2407 19.4598 20.8163 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.5000 ( 2590 PWs) bands (ev): -20.4487 -7.6925 -6.8307 -6.0791 -2.4430 -2.3353 -2.2126 2.9769 5.0600 6.5137 7.7013 8.4879 8.6800 9.1583 9.5872 10.8809 19.3465 20.0546 20.7132 21.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2544 PWs) bands (ev): -20.4336 -6.9429 -6.9429 -6.8780 -2.4069 -2.2625 -2.2625 2.7196 5.2871 6.1601 8.2803 8.2803 8.4425 9.3801 9.3801 11.2043 20.3546 20.4007 20.9145 21.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -20.5151 -8.3610 -5.8172 -5.8172 -2.5556 -2.5556 -2.2744 3.3695 5.4529 5.4529 8.5962 8.7614 8.7614 10.1306 10.4586 10.4586 16.1521 18.2575 18.2575 20.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2584 PWs) bands (ev): -20.4814 -8.1667 -6.3808 -5.6872 -2.6679 -2.4096 -2.1567 2.9608 5.4878 6.3340 7.6766 8.2471 8.7531 10.0996 10.2133 10.2514 17.4355 19.1453 19.3859 20.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2596 PWs) bands (ev): -20.4644 -8.0446 -6.6512 -5.6170 -2.7306 -2.3004 -2.1978 2.8969 5.5022 6.6680 7.2768 8.0870 8.9836 9.7673 9.9826 10.1523 18.5425 19.9079 20.0988 21.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2577 PWs) bands (ev): -20.4511 -7.8144 -6.5389 -5.9867 -2.7206 -2.4811 -2.2135 2.3082 5.9702 7.0480 7.2696 8.2259 8.3043 9.9917 10.1955 10.7763 18.2442 19.6008 20.1284 20.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3334-0.5000 ( 2586 PWs) bands (ev): -20.4358 -7.5351 -6.7700 -6.0786 -2.7676 -2.4220 -2.3326 2.0977 6.1058 6.7880 7.7165 8.0796 8.4533 9.8720 10.0431 10.9085 19.1724 20.0474 20.3796 20.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2556 PWs) bands (ev): -20.4215 -6.8343 -6.8343 -6.7777 -2.6364 -2.4946 -2.4946 1.7928 6.3439 6.5907 8.0799 8.0799 8.4503 9.9271 9.9271 11.2333 19.8287 19.9999 19.9999 20.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4238 -7.4491 -6.3166 -6.3166 -2.8666 -2.8666 -2.4278 1.3893 7.2372 7.3876 7.3876 7.9824 7.9824 10.6108 10.6108 10.8959 18.3110 19.5820 19.5820 20.6026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334 0.3334-0.5000 ( 2560 PWs) bands (ev): -20.4100 -7.1088 -6.6463 -6.1872 -3.0756 -2.8093 -2.6501 1.0396 7.2748 7.4680 7.8299 7.8563 8.2562 10.6499 10.6867 11.0468 18.6412 19.0735 19.4662 21.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3334-0.5000-0.5000 ( 2548 PWs) bands (ev): -20.3969 -6.5842 -6.5842 -6.5577 -3.0501 -2.9790 -2.9790 0.6177 7.4305 7.8201 7.8974 7.8974 8.4659 10.8556 10.8556 11.2924 18.6400 18.6652 18.6652 21.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2512 PWs) bands (ev): -20.3846 -6.4357 -6.4357 -6.4357 -3.2390 -3.2390 -3.2390 0.1441 7.8459 7.8459 7.8459 8.4737 8.4737 11.3226 11.3226 11.3226 18.0626 18.0626 18.0626 22.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5648 ev ! total energy = -176.92581927 Ry Harris-Foulkes estimate = -176.92581927 Ry estimated scf accuracy < 2.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -7.49865393 Ry hartree contribution = 27.38846399 Ry xc contribution = -44.84414581 Ry ewald contribution = -151.97148353 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000047 0.00000000 0.00000000 0.07 0.00 0.00 0.00000000 0.00000047 0.00000000 0.00 0.07 0.00 0.00000000 0.00000000 0.00000047 0.00 0.00 0.07 kinetic stress (kbar) 20760.23 0.00 0.00 0.00 20760.23 0.00 0.00 0.00 20760.23 local stress (kbar) -4384.81 -0.00 -0.00 -0.00 -4384.81 0.00 -0.00 0.00 -4384.81 nonloc. stress (kbar) 7551.29 0.00 0.00 0.00 7551.29 0.00 0.00 0.00 7551.29 hartree stress (kbar) 4082.86 0.00 -0.00 0.00 4082.86 -0.00 -0.00 -0.00 4082.86 exc-cor stress (kbar) 294.87 0.00 -0.00 0.00 294.87 -0.00 -0.00 -0.00 294.87 corecor stress (kbar) -5649.66 -0.00 0.00 -0.00 -5649.66 0.00 0.00 0.00 -5649.66 ewald stress (kbar) -22654.71 -0.00 0.00 -0.00 -22654.71 0.00 0.00 0.00 -22654.71 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 : 12.22s CPU 12.36s WALL ( 2 calls) electrons : 92.66s CPU 93.85s WALL ( 3 calls) update_pot : 7.77s CPU 7.83s WALL ( 1 calls) forces : 19.85s CPU 19.96s WALL ( 3 calls) stress : 47.35s CPU 47.73s WALL ( 3 calls) Called by init_run: wfcinit : 0.41s CPU 0.43s WALL ( 2 calls) potinit : 1.90s CPU 1.93s WALL ( 2 calls) Called by electrons: c_bands : 14.29s CPU 14.48s WALL ( 31 calls) sum_band : 32.67s CPU 33.08s WALL ( 31 calls) v_of_rho : 4.21s CPU 4.33s WALL ( 33 calls) v_h : 0.28s CPU 0.27s WALL ( 33 calls) v_xc : 4.57s CPU 4.71s WALL ( 39 calls) newd : 44.45s CPU 44.81s WALL ( 33 calls) mix_rho : 0.58s CPU 0.60s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.45s WALL ( 210 calls) cegterg : 12.26s CPU 12.39s WALL ( 93 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 93 calls) addusdens : 28.63s CPU 28.99s WALL ( 31 calls) Called by *egterg: h_psi : 10.35s CPU 10.35s WALL ( 347 calls) s_psi : 0.50s CPU 0.59s WALL ( 347 calls) g_psi : 0.08s CPU 0.09s WALL ( 248 calls) cdiaghg : 0.25s CPU 0.26s WALL ( 335 calls) cegterg:over : 0.49s CPU 0.44s WALL ( 248 calls) cegterg:upda : 0.33s CPU 0.35s WALL ( 248 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 96 calls) Called by h_psi: h_psi:vloc : 9.15s CPU 9.12s WALL ( 347 calls) h_psi:vnl : 1.16s CPU 1.17s WALL ( 347 calls) add_vuspsi : 0.68s CPU 0.62s WALL ( 347 calls) General routines calbec : 0.72s CPU 0.79s WALL ( 458 calls) fft : 3.02s CPU 3.05s WALL ( 596 calls) ffts : 0.06s CPU 0.07s WALL ( 64 calls) fftw : 9.14s CPU 9.12s WALL ( 11888 calls) interpolate : 0.45s CPU 0.46s WALL ( 64 calls) Parallel routines fft_scatter : 1.07s CPU 1.17s WALL ( 12548 calls) PWSCF : 3m 1.62s CPU 3m 4.98s WALL This run was terminated on: 18:50:12 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915692 resources: utime ~1466s, stime ~9s, Rss ~127240, inblocks ~195151, outblocks ~133488 ; . 130 aiida/nodes/3d/11/dd8f-754d-4a5a-b772-c5893dd3069f/path/data-file.xml aaa54f76cbd109b3c3cbb441254d809b 7218055ddf62c117e4c3c158ab8315adf6c82389 ? ? ;
T T F F None free 6.903593004003453E+000 6.903593004003453E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366633535E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366633535E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.902980366633535E+000 1.000088749690334E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000088749690334E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.000088749690334E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 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 2601 F 81433 20479 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 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2590 2544 2593 2584 2596 2577 2586 2556 2566 2560 2548 2512
; . 131 aiida/nodes/4d/ . . ? ? . . 132 aiida/nodes/4d/7b/ . . ? ? . . 133 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/ . . ? ? . . 134 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/ . . ? ? . . 135 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF 635bff1625df5273dba4129a01ed8c82 a4eb4d1d0baec2d06bc5bf74e8220128231a5de7 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.60000000000 -2.93165383700 4P 4 1 6.00 0.00000000000 1.60000000000 -1.61014886000 4D 4 2 1.00 0.00000000000 1.60000000000 -0.06650286200 5S 5 0 1.00 0.00000000000 1.60000000000 -0.24208208100 5P 5 1 0.00 0.00000000000 1.60000000000 -0.08850061100 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 10.00000000000 Z valence -69.75463052360 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 1.11502129158E-06 2.24910231600E-06 3.40256887279E-06 4.57575233058E-06 5.76898972226E-06 6.98262384186E-06 8.21700334297E-06 9.47248283894E-06 1.07494230047E-05 1.20481906805E-05 1.33691589772E-05 1.47127073833E-05 1.60792218743E-05 1.74690950235E-05 1.88827261144E-05 2.03205212559E-05 2.17828934987E-05 2.32702629542E-05 2.47830569146E-05 2.63217099766E-05 2.78866641653E-05 2.94783690618E-05 3.10972819321E-05 3.27438678585E-05 3.44185998733E-05 3.61219590947E-05 3.78544348647E-05 3.96165248901E-05 4.14087353853E-05 4.32315812177E-05 4.50855860556E-05 4.69712825187E-05 4.88892123312E-05 5.08399264772E-05 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2.73461952365E-07 2.88066878592E-07 3.03445952129E-07 3.19639401990E-07 3.36689917914E-07 3.54643438505E-07 3.73546666680E-07 3.93450337927E-07 4.14406738193E-07 4.36471015595E-07 4.59702021538E-07 4.84161276934E-07 5.09912417364E-07 5.37024328746E-07 5.65568695617E-07 5.95619584503E-07 6.27258305360E-07 6.60565956346E-07 6.95632160821E-07 7.32548417094E-07 7.71412335589E-07 8.12325877051E-07 8.55397229870E-07 9.00739347840E-07 9.48471531921E-07 9.98719777342E-07 1.05161563327E-06 1.10729863737E-06 1.16591456762E-06 1.22761750534E-06 1.29257027473E-06 1.36094252949E-06 1.43291459539E-06 1.50867352200E-06 1.58842034081E-06 1.67236317006E-06 1.76072167556E-06 1.85372874020E-06 1.95162638330E-06 2.05467376105E-06 2.16313665902E-06 2.27730448351E-06 2.39747147599E-06 2.52395436234E-06 2.65708498429E-06 2.79720991640E-06 2.94469642548E-06 3.09993081266E-06 3.26331843514E-06 3.43528680305E-06 3.61628444676E-06 3.80678723746E-06 4.00728912309E-06 4.21831630612E-06 4.44042031996E-06 4.67417887019E-06 4.92020531772E-06 5.17914008651E-06 5.45165848706E-06 5.73847383510E-06 6.04033237760E-06 6.35802297823E-06 6.69237305394E-06 7.04425662268E-06 7.41458843719E-06 7.80433628725E-06 8.21451450038E-06 8.64619309317E-06 9.10049705726E-06 9.57860853586E-06 1.00817745869E-05 1.06113048828E-05 1.11685790012E-05 1.17550474454E-05 1.23722362979E-05 1.30217549138E-05 1.37052901572E-05 1.44246222457E-05 1.51816253922E-05 1.59782632468E-05 1.68166134171E-05 1.76988529685E-05 1.86272787586E-05 1.96043012856E-05 2.06324628684E-05 2.17144366486E-05 2.28530326988E-05 2.40512106321E-05 2.53120848265E-05 2.66389274103E-05 2.80351909224E-05 2.95044954828E-05 3.10506605337E-05 3.26776995239E-05 3.43898377476E-05 3.61915169954E-05 3.80874164161E-05 4.00824544778E-05 4.21818098237E-05 4.43909266254E-05 4.67155362313E-05 4.91616696105E-05 5.17356696271E-05 5.44442118420E-05 5.72943138970E-05 6.02933754469E-05 6.34491546089E-05 6.67698442739E-05 7.02640393524E-05 7.39407993731E-05 7.78096445739E-05 8.18805999950E-05 8.61642035680E-05 9.06715533210E-05 9.54143112602E-05 1.00404763624E-04 1.05655817924E-04 1.11181068858E-04 1.16994812674E-04 1.23112082365E-04 1.29548712930E-04 1.36321335389E-04 1.43447476631E-04 1.50945547899E-04 1.58834938124E-04 1.67136035273E-04 1.75870278110E-04 1.85060251528E-04 1.94729670515E-04 2.04903520806E-04 2.15608061423E-04 2.26870933632E-04 2.38721196800E-04 2.51189434402E-04 2.64307809495E-04 2.78110157336E-04 2.92632068478E-04 3.07910985888E-04 3.23986277787E-04 3.40899382406E-04 3.58693860177E-04 3.77415541008E-04 3.97112635335E-04 4.17835843691E-04 4.39638491065E-04 4.62576677328E-04 4.86709385632E-04 5.12098683941E-04 5.38809807303E-04 5.66911414905E-04 5.96475674122E-04 6.27578511198E-04 6.60299759495E-04 6.94723383821E-04 7.30937689286E-04 7.69035523416E-04 8.09114540504E-04 8.51277429759E-04 8.95632157299E-04 9.42292283146E-04 9.91377188193E-04 1.04301241591E-03 1.09732996981E-03 1.15446863012E-03 1.21457434013E-03 1.27780049708E-03 1.34430842932E-03 1.41426769504E-03 1.48785659227E-03 1.56526252753E-03 1.64668251662E-03 1.73232368647E-03 1.82240371017E-03 1.91715144759E-03 2.01680740076E-03 2.12162438151E-03 2.23186808817E-03 2.34781774216E-03 2.46976683061E-03 2.59802371793E-03 2.73291247588E-03 2.87477363912E-03 3.02396499440E-03 3.18086249032E-03 3.34586109534E-03 3.51937575133E-03 3.70184237290E-03 3.89371887773E-03 4.09548623846E-03 4.30764966176E-03 4.53073974602E-03 4.76531371757E-03 5.01195675256E-03 5.27128331433E-03 5.54393857785E-03 5.83059991438E-03 6.13197846190E-03 6.44882070871E-03 6.78191021626E-03 7.13206937843E-03 7.50016128790E-03 7.88709162093E-03 8.29381069415E-03 8.72131553607E-03 9.17065209220E-03 9.64291747821E-03 1.01392624093E-02 1.06608935965E-02 1.12090764161E-02 1.17851374886E-02 1.23904675734E-02 1.30265243650E-02 1.36948355804E-02 1.43970020595E-02 1.51347009852E-02 1.59096892837E-02 1.67238071170E-02 1.75789814220E-02 1.84772297881E-02 1.94206641404E-02 2.04114949202E-02 2.14520350493E-02 2.25447043071E-02 2.36920335942E-02 2.48966695719E-02 2.61613791735E-02 2.74890544149E-02 2.88827173294E-02 3.03455248175E-02 3.18807738963E-02 3.34919068452E-02 3.51825164358E-02 3.69563515511E-02 3.88173222876E-02 4.07695058892E-02 4.28171519959E-02 4.49646884531E-02 4.72167268557E-02 4.95780681198E-02 5.20537082038E-02 5.46488434765E-02 5.73688762167E-02 6.02194198930E-02 6.32063043497E-02 6.63355806743E-02 6.96135258785E-02 7.30466473122E-02 7.66416866367E-02 8.04056233713E-02 8.43456780401E-02 8.84693146084E-02 9.27842423250E-02 9.72984169445E-02 1.02020040586E-01 1.06957561645E-01 1.12119672254E-01 1.17515305845E-01 1.23153632393E-01 1.29044052801E-01 1.35196191114E-01 1.41619885326E-01 1.48325175753E-01 1.55322291475E-01 1.62621634031E-01 1.70233758741E-01 1.78169352649E-01 1.86439209475E-01 1.95054201176E-01 2.04025245279E-01 2.13363268272E-01 2.23079164540E-01 2.33183750248E-01 2.43687711987E-01 2.54601549823E-01 2.65935513882E-01 2.77699535019E-01 2.89903147568E-01 3.02555405358E-01 3.15664789018E-01 3.29239105301E-01 3.43285376723E-01 3.57809722037E-01 3.72817226359E-01 3.88311799993E-01 4.04296027205E-01 4.20771001753E-01 4.37736150685E-01 4.55189045750E-01 4.73125200104E-01 4.91537852649E-01 5.10417737489E-01 5.29752838680E-01 5.49528131196E-01 5.69725305991E-01 5.90322481452E-01 6.11293899094E-01 6.32609606167E-01 6.54235123018E-01 6.76131099454E-01 6.98252957120E-01 7.20550522651E-01 7.42967651644E-01 7.65441845138E-01 7.87903862620E-01 8.10277333363E-01 8.32478369456E-01 8.54415186418E-01 8.75987733349E-01 8.97087341688E-01 9.17596395218E-01 9.37388031640E-01 9.56325882202E-01 9.74263858778E-01 9.91045998815E-01 1.00650638017E+00 1.02046911689E+00 1.03274845151E+00 1.04314895792E+00 1.05146587181E+00 1.05748556666E+00 1.06098619417E+00 1.06173851012E+00 1.05950690703E+00 1.05405067762E+00 1.04512553180E+00 1.03248539264E+00 1.01588449796E+00 9.95079830345E-01 9.69833904362E-01 9.39917932596E-01 9.05115396682E-01 8.65226041461E-01 8.20070313520E-01 7.69494255296E-01 7.13374864669E-01 6.51625921843E-01 5.84204274896E-01 5.11116567803E-01 4.32426379518E-01 3.48261728208E-01 2.58822875050E-01 1.64390343303E-01 6.53330377787E-02 -3.78836737414E-02 -1.44690096732E-01 -2.54404776395E-01 -3.66227758411E-01 -4.79234856370E-01 -5.92373298466E-01 -7.04459195441E-01 -8.14177344194E-01 -9.20083972002E-01 -1.02061311932E+00 -1.11408747126E+00 -1.19873456866E+00 -1.27270946669E+00 -1.33412506432E+00 -1.38109149774E+00 -1.41176618267E+00 -1.42441630763E+00 -1.41749581395E+00 -1.38973916990E+00 -1.34027453852E+00 -1.26875927369E+00 -1.17554104235E+00 -1.06184828817E+00 -9.30014206750E-01 -7.83738900591E-01 -6.28395185396E-01 -4.71381965552E-01 -3.22551236198E-01 -1.94529241468E-01 -1.04745226850E-01 -5.62086535972E-02 -2.03775212430E-02 2.03678020320E-03 -2.80413511486E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.22726638881E-01 1 2 -2.81324354237E+00 2 2 -3.36486016382E+00 3 3 1.69231746466E-01 3 4 -1.70423673307E+00 4 4 -9.30408438531E-01 5 5 5.99250483289E+00 5 6 -4.74860439190E+00 6 6 8.08076344137E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -5.51098341817E-01 Q_int 0.00000000000E+00 -7.98395102109E-12 -3.24840349260E-11 -7.43473327498E-11 -1.34454877809E-10 -2.13722907470E-10 -3.13104159470E-10 -4.33589214339E-10 -5.76207885544E-10 -7.42030659026E-10 -9.32170183851E-10 -1.14778281577E-09 -1.39007021553E-09 -1.66028100386E-09 -1.95971247512E-09 -2.28971237163E-09 -2.65168072079E-09 -3.04707173732E-09 -3.47739579266E-09 -3.94422145409E-09 -4.44917759589E-09 -4.99395558502E-09 -5.58031154412E-09 -6.21006869423E-09 -6.88511978027E-09 -7.60742958203E-09 -8.37903751366E-09 -9.20206031483E-09 -1.00786948366E-08 -1.10112209256E-08 -1.20020044092E-08 -1.30535001866E-08 -1.41682554279E-08 -1.53489128860E-08 -1.65982143246E-08 -1.79190040673E-08 -1.93142326708E-08 -2.07869607272E-08 -2.23403628000E-08 -2.39777314980E-08 -2.57024816924E-08 -2.75181548814E-08 -2.94284237082E-08 -3.14370966373E-08 -3.35481227949E-08 -3.57655969778E-08 -3.80937648396E-08 -4.05370282566E-08 -4.30999508829E-08 -4.57872638991E-08 -4.86038719626E-08 -5.15548593659E-08 -5.46454964100E-08 -5.78812460010E-08 -6.12677704772E-08 -6.48109386744E-08 -6.85168332390E-08 -7.23917581948E-08 -7.64422467764E-08 -8.06750695337E-08 -8.50972427212E-08 -8.97160369789E-08 -9.45389863166E-08 -9.95738974118E-08 -1.04828859231E-07 -1.10312252987E-07 -1.16032762446E-07 -1.21999384587E-07 -1.28221440640E-07 -1.34708587506E-07 -1.41470829574E-07 -1.48518530952E-07 -1.55862428118E-07 -1.63513643023E-07 -1.71483696636E-07 -1.79784522972E-07 -1.88428483603E-07 -1.97428382672E-07 -2.06797482437E-07 -2.16549519345E-07 -2.26698720678E-07 -2.37259821764E-07 -2.48248083797E-07 -2.59679312270E-07 -2.71569876057E-07 -2.83936727146E-07 -2.96797421069E-07 -3.10170138036E-07 -3.24073704804E-07 -3.38527617307E-07 -3.53552064073E-07 -3.69167950450E-07 -3.85396923675E-07 -4.02261398818E-07 -4.19784585622E-07 -4.37990516273E-07 -4.56904074140E-07 -4.76551023504E-07 -4.96958040329E-07 -5.18152744094E-07 -5.40163730728E-07 -5.63020606691E-07 -5.86754024238E-07 -6.11395717903E-07 -6.36978542248E-07 -6.63536510928E-07 -6.91104837097E-07 -7.19719975227E-07 -7.49419664376E-07 -7.80242972945E-07 -8.12230344998E-07 -8.45423648183E-07 -8.79866223311E-07 -9.15602935658E-07 -9.52680228039E-07 -9.91146175725E-07 -1.03105054326E-06 -1.07244484326E-06 -1.11538239721E-06 -1.15991839841E-06 -1.20610997707E-06 -1.25401626771E-06 -1.30369847879E-06 -1.35521996489E-06 -1.40864630126E-06 -1.46404536104E-06 -1.52148739508E-06 -1.58104511462E-06 -1.64279377674E-06 -1.70681127278E-06 -1.77317821989E-06 -1.84197805568E-06 -1.91329713614E-06 -1.98722483701E-06 -2.06385365860E-06 -2.14327933425E-06 -2.22560094257E-06 -2.31092102353E-06 -2.39934569857E-06 -2.49098479488E-06 -2.58595197396E-06 -2.68436486466E-06 -2.78634520075E-06 -2.89201896334E-06 -3.00151652817E-06 -3.11497281797E-06 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2.51600493955E-18 1.25393108679E-18 6.17616469021E-19 3.00567559413E-19 1.44483318908E-19 6.85766466501E-20 3.21182974971E-20 1.48274556870E-20 6.73204393555E-21 2.99135759234E-21 1.28619891803E-21 5.20415887195E-22 1.83668093555E-22 4.35544340335E-23 5.89258404451E-25 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 136 aiida/nodes/52/ . . ? ? . . 137 aiida/nodes/52/af/ . . ? ? . . 138 aiida/nodes/52/af/08ae-d6fa-4cb4-8431-07be29a2dd24/ . . ? ? . . 139 aiida/nodes/52/af/08ae-d6fa-4cb4-8431-07be29a2dd24/path/ . . ? ? . . 140 aiida/nodes/60/ . . ? ? . . 141 aiida/nodes/60/b6/ . . ? ? . . 142 aiida/nodes/60/b6/5750-ad8d-41c6-921d-00af3a731759/ . . ? ? . . 143 aiida/nodes/60/b6/5750-ad8d-41c6-921d-00af3a731759/path/ . . ? ? . . 144 aiida/nodes/69/ . . ? ? . . 145 aiida/nodes/69/10/ . . ? ? . . 146 aiida/nodes/69/10/525a-dd43-46d8-96d4-8140ecfa8823/ . . ? ? . . 147 aiida/nodes/69/10/525a-dd43-46d8-96d4-8140ecfa8823/path/ . . ? ? . . 148 aiida/nodes/69/10/525a-dd43-46d8-96d4-8140ecfa8823/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 149 aiida/nodes/69/10/525a-dd43-46d8-96d4-8140ecfa8823/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 150 aiida/nodes/69/10/525a-dd43-46d8-96d4-8140ecfa8823/path/aiida.out eae7fb0a8d70931816fc9b52312146e8 9ecf6f829c30ccca692227da5a9b7d6ee2e64985 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:37:27 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 2337 941 285 84439 21367 3575 bravais-lattice index = 0 lattice parameter (alat) = 6.9823 a.u. unit-cell volume = 340.4052 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.982304 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr 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 Sr 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: 84439 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21367 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 2721, 20) NL pseudopotentials 3.11 Mb ( 2721, 75) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 84439) G-vector shells 0.64 Mb ( 84439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 2721, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063623 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.369E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 6.463E-02 0.000E+00 total cpu time spent up to now is 13.3 secs total energy = -176.49530336 Ry Harris-Foulkes estimate = -177.22175505 Ry estimated scf accuracy < 0.97115129 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 3.2 negative rho (up, down): 6.567E-02 0.000E+00 total cpu time spent up to now is 16.7 secs total energy = -176.73299588 Ry Harris-Foulkes estimate = -177.18577363 Ry estimated scf accuracy < 0.92541771 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 2.0 negative rho (up, down): 6.653E-02 0.000E+00 total cpu time spent up to now is 20.0 secs total energy = -176.92088323 Ry Harris-Foulkes estimate = -176.92188835 Ry estimated scf accuracy < 0.00361462 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 6.5 negative rho (up, down): 6.644E-02 0.000E+00 total cpu time spent up to now is 23.7 secs total energy = -176.92306359 Ry Harris-Foulkes estimate = -176.92309070 Ry estimated scf accuracy < 0.00009541 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.5 negative rho (up, down): 6.634E-02 0.000E+00 total cpu time spent up to now is 27.0 secs total energy = -176.92307770 Ry Harris-Foulkes estimate = -176.92307868 Ry estimated scf accuracy < 0.00000791 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.1 negative rho (up, down): 6.636E-02 0.000E+00 total cpu time spent up to now is 30.4 secs total energy = -176.92307892 Ry Harris-Foulkes estimate = -176.92307967 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 1.4 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 33.6 secs total energy = -176.92307892 Ry Harris-Foulkes estimate = -176.92307904 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 2.0 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 36.9 secs total energy = -176.92307897 Ry Harris-Foulkes estimate = -176.92307898 Ry estimated scf accuracy < 8.8E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 2.6 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 40.3 secs total energy = -176.92307897 Ry Harris-Foulkes estimate = -176.92307897 Ry estimated scf accuracy < 5.6E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-12, avg # of iterations = 2.1 negative rho (up, down): 6.637E-02 0.000E+00 total cpu time spent up to now is 43.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -21.1627 -8.8376 -5.7891 -5.7891 -3.3126 -3.3126 -3.3126 4.2637 4.2637 4.2637 9.3298 9.3298 9.3298 10.0741 10.0741 10.0741 13.2914 16.4081 16.4081 18.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -21.1474 -8.7972 -6.1239 -5.7721 -3.2719 -3.2719 -3.0416 4.2607 4.2607 4.2723 9.0244 9.1178 9.1178 9.4039 9.8945 9.8945 14.1344 16.9520 17.0079 18.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -21.1165 -8.7157 -6.6375 -5.7377 -3.1880 -3.1880 -2.6907 4.2404 4.2404 4.4463 8.2640 8.5018 8.8056 8.8056 9.5110 9.5110 15.8524 18.1990 18.2773 19.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2666 PWs) bands (ev): -21.1010 -8.6751 -6.8496 -5.7203 -3.1447 -3.1447 -2.5776 4.2219 4.2219 4.6457 7.6812 8.2718 8.7159 8.7159 9.2886 9.2886 17.0134 18.8166 19.1063 19.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2690 PWs) bands (ev): -21.1328 -8.7304 -6.2722 -5.9160 -3.2338 -3.1004 -2.9985 3.6058 4.2901 5.0323 8.3365 8.8755 8.9032 9.3423 9.6832 10.0522 14.7371 17.3002 17.5093 19.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2664 PWs) bands (ev): -21.1033 -8.5819 -6.7354 -5.9239 -3.1553 -3.0742 -2.7613 3.3088 4.3408 5.6347 7.4462 8.4011 8.5808 9.2308 9.2622 9.8305 16.2234 18.2940 18.7972 19.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2680 PWs) bands (ev): -21.0885 -8.4964 -6.9607 -5.9063 -3.1149 -3.0787 -2.6832 3.2819 4.3606 5.8752 7.0150 8.2756 8.4968 8.9593 9.2512 9.5558 17.3553 18.9878 19.6387 19.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2682 PWs) bands (ev): -21.0767 -8.2419 -6.9865 -6.2765 -3.0882 -2.9146 -2.8756 2.7275 4.5659 6.5245 6.7839 8.1994 8.4782 8.6404 9.2788 10.2687 17.2671 18.8102 20.1294 20.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -21.0633 -7.9886 -7.1739 -6.4640 -3.0539 -2.9465 -2.8327 2.5571 4.6943 6.1578 7.2580 8.0894 8.2741 8.6733 9.0983 10.3745 18.3456 19.3913 19.9763 20.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2680 PWs) bands (ev): -21.0506 -7.2765 -7.2765 -7.2166 -3.0228 -2.8797 -2.8797 2.2981 4.9067 5.8229 7.8983 7.8983 7.9931 8.8766 8.8766 10.6858 19.6532 19.7368 19.8407 20.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2683 PWs) bands (ev): -21.1188 -8.6474 -6.2165 -6.2165 -3.1465 -3.1465 -2.8956 3.0099 5.0576 5.0576 8.1187 8.3452 8.3452 9.6620 9.9405 9.9405 15.1707 17.6752 17.6752 19.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2667 PWs) bands (ev): -21.0907 -8.4505 -6.7485 -6.0974 -3.2483 -3.0155 -2.7879 2.5890 5.1045 5.9127 7.2557 7.8303 8.3266 9.6231 9.7047 9.7681 16.4519 18.5243 18.7532 19.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -21.0765 -8.3243 -7.0095 -6.0333 -3.3047 -2.9222 -2.8160 2.5071 5.1258 6.2382 6.8830 7.6636 8.5373 9.2823 9.5102 9.6840 17.5414 19.2522 19.4024 20.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -21.0652 -8.1105 -6.8952 -6.3793 -3.2938 -3.0768 -2.8390 1.9309 5.5699 6.6596 6.8320 7.7899 7.8878 9.5125 9.7025 10.2719 17.2749 18.9520 19.4300 19.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2672 PWs) bands (ev): -21.0524 -7.8393 -7.1169 -6.4651 -3.3364 -3.0184 -2.9479 1.7138 5.7025 6.4112 7.2732 7.6469 8.0196 9.3902 9.5611 10.4021 18.2065 19.2683 19.6489 19.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2688 PWs) bands (ev): -21.0402 -7.1749 -7.1749 -7.1227 -3.2225 -3.0866 -3.0866 1.4140 5.9275 6.2144 7.6536 7.6536 8.0004 9.4384 9.4384 10.7131 19.0391 19.1583 19.1583 20.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2674 PWs) bands (ev): -21.0420 -7.7612 -6.6889 -6.6889 -3.4221 -3.4221 -3.0266 1.0310 6.8307 6.9493 6.9493 7.5390 7.5390 10.1090 10.1090 10.3918 17.4054 18.8488 18.8488 19.8470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2646 PWs) bands (ev): -21.0304 -7.4360 -7.0008 -6.5697 -3.6096 -3.3659 -3.2286 0.6893 6.8560 7.0335 7.3765 7.3964 7.8064 10.1525 10.1802 10.5358 17.7966 18.2865 18.7039 20.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2656 PWs) bands (ev): -21.0193 -6.9422 -6.9422 -6.9178 -3.5870 -3.5211 -3.5211 0.2830 6.9845 7.3765 7.4327 7.4327 8.0151 10.3470 10.3470 10.7689 17.8676 17.8817 17.8817 20.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2608 PWs) bands (ev): -21.0088 -6.8049 -6.8049 -6.8049 -3.7551 -3.7551 -3.7551 -0.1721 7.3679 7.3679 7.3679 8.0225 8.0225 10.7974 10.7974 10.7974 17.3030 17.3030 17.3030 21.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.1343 ev ! total energy = -176.92307897 Ry Harris-Foulkes estimate = -176.92307897 Ry estimated scf accuracy < 6.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -9.94661196 Ry hartree contribution = 27.98504674 Ry xc contribution = -44.71652079 Ry ewald contribution = -150.24499297 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.637E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.637E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -69.82 -0.00047464 0.00000000 0.00000000 -69.82 0.00 0.00 0.00000000 -0.00047464 0.00000000 0.00 -69.82 0.00 0.00000000 0.00000000 -0.00047464 0.00 0.00 -69.82 kinetic stress (kbar) 19963.86 0.00 0.00 0.00 19963.86 0.00 0.00 0.00 19963.86 local stress (kbar) -4561.15 -0.00 0.00 -0.00 -4561.15 -0.00 0.00 -0.00 -4561.15 nonloc. stress (kbar) 7294.94 0.00 0.00 0.00 7294.94 0.00 0.00 0.00 7294.94 hartree stress (kbar) 4031.22 0.00 -0.00 0.00 4031.22 0.00 -0.00 0.00 4031.22 exc-cor stress (kbar) 300.22 -0.00 0.00 -0.00 300.22 0.00 0.00 0.00 300.22 corecor stress (kbar) -5456.28 -0.00 -0.00 -0.00 -5456.28 -0.00 -0.00 -0.00 -5456.28 ewald stress (kbar) -21642.64 0.00 -0.00 0.00 -21642.64 -0.00 -0.00 -0.00 -21642.64 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -176.9230789746 Ry new trust radius = 0.0437855214 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 328.43074 a.u.^3 ( 48.66841 Ang^3 ) CELL_PARAMETERS (angstrom) 3.651032764 0.000000000 0.000000000 0.000000000 3.651032764 0.000000000 0.000000000 0.000000000 3.651032764 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.825516382 1.825516382 1.825516382 O 1.825516382 1.825516382 0.000000000 O 1.825516382 0.000000000 1.825516382 O 0.000000000 1.825516382 1.825516382 Writing output data file aiida.save Check: negative starting charge= -0.063623 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.063354 negative rho (up, down): 6.382E-02 0.000E+00 extrapolated charge 30.83444, renormalised to 32.00000 total cpu time spent up to now is 81.8 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 negative rho (up, down): 6.748E-02 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = -176.80481451 Ry Harris-Foulkes estimate = -177.33847488 Ry estimated scf accuracy < 0.09344382 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.9 negative rho (up, down): 6.711E-02 0.000E+00 total cpu time spent up to now is 89.2 secs total energy = -176.90737502 Ry Harris-Foulkes estimate = -177.03685089 Ry estimated scf accuracy < 0.38120826 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 2.3 negative rho (up, down): 6.653E-02 0.000E+00 total cpu time spent up to now is 92.5 secs total energy = -176.92619011 Ry Harris-Foulkes estimate = -176.93886034 Ry estimated scf accuracy < 0.04537120 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.1 negative rho (up, down): 6.627E-02 0.000E+00 total cpu time spent up to now is 95.8 secs total energy = -176.92527898 Ry Harris-Foulkes estimate = -176.92849255 Ry estimated scf accuracy < 0.01195630 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 2.4 negative rho (up, down): 6.621E-02 0.000E+00 total cpu time spent up to now is 99.1 secs total energy = -176.92602220 Ry Harris-Foulkes estimate = -176.92649268 Ry estimated scf accuracy < 0.00203104 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-06, avg # of iterations = 1.6 negative rho (up, down): 6.612E-02 0.000E+00 total cpu time spent up to now is 102.4 secs total energy = -176.92564150 Ry Harris-Foulkes estimate = -176.92608448 Ry estimated scf accuracy < 0.00079311 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 2.5 negative rho (up, down): 6.613E-02 0.000E+00 total cpu time spent up to now is 105.8 secs total energy = -176.92587775 Ry Harris-Foulkes estimate = -176.92587875 Ry estimated scf accuracy < 0.00004426 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.8 negative rho (up, down): 6.615E-02 0.000E+00 total cpu time spent up to now is 109.0 secs total energy = -176.92587170 Ry Harris-Foulkes estimate = -176.92587999 Ry estimated scf accuracy < 0.00003999 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 negative rho (up, down): 6.616E-02 0.000E+00 total cpu time spent up to now is 112.3 secs total energy = -176.92586665 Ry Harris-Foulkes estimate = -176.92587269 Ry estimated scf accuracy < 0.00001801 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-08, avg # of iterations = 2.0 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 115.6 secs total energy = -176.92586752 Ry Harris-Foulkes estimate = -176.92586837 Ry estimated scf accuracy < 0.00000196 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.0 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 118.9 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586785 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 2.8 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 122.3 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 5.1E-09 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 1.6 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 125.6 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-12, avg # of iterations = 2.0 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 128.9 secs total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 1.8E-10 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-13, avg # of iterations = 2.2 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 132.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -20.5407 -8.5301 -5.3380 -5.3380 -2.7200 -2.7200 -2.7200 4.6667 4.6667 4.6667 9.8039 9.8039 9.8039 10.6320 10.6320 10.6320 14.3564 16.9725 16.9725 18.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1687 ( 2677 PWs) bands (ev): -20.5222 -8.4952 -5.6995 -5.3190 -2.6721 -2.6721 -2.4140 4.6543 4.6543 4.6836 9.4780 9.5811 9.5811 9.9706 10.4397 10.4397 15.1727 17.5403 17.6044 19.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3373 ( 2677 PWs) bands (ev): -20.4848 -8.4295 -6.2409 -5.2806 -2.5727 -2.5727 -2.0222 4.6104 4.6104 4.8967 8.7911 8.9233 9.2672 9.2672 10.0234 10.0234 16.8885 18.8559 18.9382 19.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5060 ( 2666 PWs) bands (ev): -20.4659 -8.4000 -6.4587 -5.2612 -2.5211 -2.5211 -1.8982 4.5776 4.5776 5.1366 8.1670 8.6800 9.1911 9.1911 9.7752 9.7752 18.0733 19.5049 19.8205 20.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1687 0.1687 ( 2690 PWs) bands (ev): -20.5046 -8.4307 -5.8599 -5.4741 -2.6273 -2.4783 -2.3642 3.9975 4.6783 5.4509 8.7895 9.3524 9.3916 9.8191 10.2147 10.6056 15.7691 17.8995 18.1218 19.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1687 0.3373 ( 2664 PWs) bands (ev): -20.4690 -8.2905 -6.3490 -5.4815 -2.5345 -2.4467 -2.1016 3.7144 4.7139 6.0685 7.8913 8.8692 9.0218 9.7269 9.7421 10.3619 17.2584 18.9414 19.4721 20.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1687-0.5060 ( 2680 PWs) bands (ev): -20.4510 -8.2127 -6.5809 -5.4621 -2.4864 -2.4506 -2.0185 3.7056 4.7234 6.3194 7.4377 8.7366 8.9511 9.4257 9.7455 10.0547 18.4140 19.6731 20.3709 20.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373 0.3373 ( 2682 PWs) bands (ev): -20.4371 -7.9384 -6.6210 -5.8591 -2.4558 -2.2717 -2.2305 3.1532 4.9453 6.9197 7.2403 8.6127 8.9601 9.0982 9.7923 10.8001 18.2846 19.4895 20.8474 21.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3373-0.5060 ( 2672 PWs) bands (ev): -20.4209 -7.6790 -6.8151 -6.0616 -2.4154 -2.3077 -2.1846 2.9960 5.0767 6.5300 7.7215 8.5060 8.6984 9.1804 9.6095 10.9039 19.3919 20.0846 20.7469 21.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5060-0.5060 ( 2680 PWs) bands (ev): -20.4058 -6.9278 -6.9278 -6.8626 -2.3790 -2.2346 -2.2346 2.7388 5.3044 6.1754 8.2976 8.2976 8.4629 9.4031 9.4031 11.2278 20.3863 20.4308 20.9634 21.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.1687 0.1687 ( 2683 PWs) bands (ev): -20.4878 -8.3479 -5.7990 -5.7990 -2.5290 -2.5290 -2.2463 3.3859 5.4710 5.4710 8.6179 8.7803 8.7803 10.1519 10.4822 10.4822 16.1968 18.2839 18.2839 20.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.1687 0.3373 ( 2667 PWs) bands (ev): -20.4539 -8.1538 -6.3641 -5.6685 -2.6417 -2.3822 -2.1281 2.9777 5.5053 6.3533 7.6957 8.2661 8.7724 10.1212 10.2364 10.2735 17.4802 19.1734 19.4145 20.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.1687-0.5060 ( 2672 PWs) bands (ev): -20.4367 -8.0319 -6.6349 -5.5981 -2.7047 -2.2722 -2.1699 2.9146 5.5194 6.6876 7.2947 8.1063 9.0039 9.7894 10.0040 10.1736 18.5881 19.9377 20.1301 21.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.3373 0.3373 ( 2677 PWs) bands (ev): -20.4234 -7.8009 -6.5227 -5.9689 -2.6948 -2.4542 -2.1852 2.3254 5.9884 7.0657 7.2895 8.2458 8.3233 10.0135 10.2179 10.7993 18.2882 19.6302 20.1599 20.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687 0.3373-0.5060 ( 2672 PWs) bands (ev): -20.4080 -7.5213 -6.7542 -6.0611 -2.7420 -2.3951 -2.3048 2.1152 6.1242 6.8052 7.7367 8.0993 8.4731 9.8939 10.0650 10.9316 19.2162 20.0821 20.4127 20.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1687-0.5060-0.5060 ( 2688 PWs) bands (ev): -20.3935 -6.8188 -6.8188 -6.7620 -2.6099 -2.4679 -2.4679 1.8100 6.3628 6.6079 8.0993 8.0993 8.4707 9.9493 9.9493 11.2569 19.8637 20.0380 20.0380 20.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373 0.3373 ( 2674 PWs) bands (ev): -20.3958 -7.4349 -6.2996 -6.2996 -2.8416 -2.8416 -2.4008 1.4057 7.2558 7.4076 7.4076 8.0027 8.0027 10.6336 10.6336 10.9188 18.3520 19.6151 19.6151 20.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373 0.3373-0.5060 ( 2646 PWs) bands (ev): -20.3819 -7.0939 -6.6303 -6.1698 -3.0516 -2.7842 -2.6241 1.0556 7.2940 7.4877 7.8506 7.8774 8.2767 10.6724 10.7098 11.0700 18.6793 19.1091 19.5007 21.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3373-0.5060-0.5060 ( 2656 PWs) bands (ev): -20.3688 -6.5680 -6.5680 -6.5414 -3.0260 -2.9547 -2.9547 0.6329 7.4509 7.8403 7.9188 7.9188 8.4864 10.8786 10.8786 11.3162 18.6749 18.7007 18.7007 21.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5060-0.5060-0.5060 ( 2608 PWs) bands (ev): -20.3564 -6.4190 -6.4190 -6.4190 -3.2159 -3.2159 -3.2159 0.1585 7.8678 7.8678 7.8678 8.4942 8.4942 11.3465 11.3465 11.3465 18.0971 18.0971 18.0971 22.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.6000 ev ! total energy = -176.92586784 Ry Harris-Foulkes estimate = -176.92586784 Ry estimated scf accuracy < 7.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -7.38870252 Ry hartree contribution = 27.36202317 Ry xc contribution = -44.84998763 Ry ewald contribution = -152.04920086 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.618E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.618E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 3.76 0.00002557 0.00000000 0.00000000 3.76 0.00 0.00 0.00000000 0.00002557 0.00000000 0.00 3.76 0.00 0.00000000 0.00000000 0.00002557 0.00 0.00 3.76 kinetic stress (kbar) 20796.51 0.00 0.00 0.00 20796.51 0.00 0.00 0.00 20796.51 local stress (kbar) -4376.55 0.00 -0.00 0.00 -4376.55 -0.00 -0.00 -0.00 -4376.55 nonloc. stress (kbar) 7563.59 0.00 0.00 0.00 7563.59 0.00 0.00 0.00 7563.59 hartree stress (kbar) 4085.18 0.00 -0.00 0.00 4085.18 0.00 -0.00 0.00 4085.18 exc-cor stress (kbar) 294.59 0.00 -0.00 0.00 294.59 0.00 -0.00 0.00 294.59 corecor stress (kbar) -5658.47 0.00 0.00 0.00 -5658.47 -0.00 0.00 -0.00 -5658.47 ewald stress (kbar) -22701.09 -0.00 -0.00 -0.00 -22701.09 -0.00 -0.00 -0.00 -22701.09 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 = -176.9230789746 Ry enthalpy new = -176.9258678413 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0021754049 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 329.02246 a.u.^3 ( 48.75610 Ang^3 ) CELL_PARAMETERS (angstrom) 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.826612038 1.826612038 1.826612038 O 1.826612038 1.826612038 0.000000000 O 1.826612038 -0.000000000 1.826612038 O 0.000000000 1.826612038 1.826612038 Writing output data file aiida.save Check: negative starting charge= -0.063354 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.063370 negative rho (up, down): 6.630E-02 0.000E+00 extrapolated charge 32.05749, renormalised to 32.00000 total cpu time spent up to now is 170.8 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 6.613E-02 0.000E+00 total cpu time spent up to now is 174.2 secs total energy = -176.92557939 Ry Harris-Foulkes estimate = -176.90656104 Ry estimated scf accuracy < 0.00022392 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 3.5 negative rho (up, down): 6.615E-02 0.000E+00 total cpu time spent up to now is 177.7 secs total energy = -176.92583448 Ry Harris-Foulkes estimate = -176.92614569 Ry estimated scf accuracy < 0.00091727 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 2.1 negative rho (up, down): 6.617E-02 0.000E+00 total cpu time spent up to now is 181.0 secs total energy = -176.92587508 Ry Harris-Foulkes estimate = -176.92590799 Ry estimated scf accuracy < 0.00011585 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 1.1 negative rho (up, down): 6.618E-02 0.000E+00 total cpu time spent up to now is 184.2 secs total energy = -176.92587490 Ry Harris-Foulkes estimate = -176.92588125 Ry estimated scf accuracy < 0.00002888 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-08, avg # of iterations = 1.9 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 187.5 secs total energy = -176.92587482 Ry Harris-Foulkes estimate = -176.92587719 Ry estimated scf accuracy < 0.00000799 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.9 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 190.8 secs total energy = -176.92587467 Ry Harris-Foulkes estimate = -176.92587530 Ry estimated scf accuracy < 0.00000176 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 194.1 secs total energy = -176.92587484 Ry Harris-Foulkes estimate = -176.92587490 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 197.4 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 3.1 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 200.8 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 204.1 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-12, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 207.4 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 6.3E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-13, avg # of iterations = 1.2 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 210.6 secs total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 6.1E-11 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-13, avg # of iterations = 2.0 negative rho (up, down): 6.619E-02 0.000E+00 total cpu time spent up to now is 213.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -20.5722 -8.5459 -5.3610 -5.3610 -2.7499 -2.7499 -2.7499 4.6460 4.6460 4.6460 9.7797 9.7797 9.7797 10.6035 10.6035 10.6035 14.3020 16.9438 16.9438 18.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2677 PWs) bands (ev): -20.5539 -8.5107 -5.7211 -5.3421 -2.7024 -2.7024 -2.4458 4.6341 4.6341 4.6625 9.4549 9.5575 9.5575 9.9416 10.4118 10.4118 15.1196 17.5103 17.5740 18.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2677 PWs) bands (ev): -20.5168 -8.4441 -6.2612 -5.3039 -2.6039 -2.6039 -2.0562 4.5915 4.5915 4.8738 8.7641 8.9018 9.2436 9.2436 9.9972 9.9972 16.8356 18.8224 18.9046 19.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2666 PWs) bands (ev): -20.4981 -8.4140 -6.4787 -5.2846 -2.5527 -2.5527 -1.9328 4.5594 4.5594 5.1116 8.1421 8.6592 9.1668 9.1668 9.7503 9.7503 18.0191 19.4698 19.7842 20.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2690 PWs) bands (ev): -20.5364 -8.4461 -5.8809 -5.4966 -2.6579 -2.5099 -2.3964 3.9775 4.6584 5.4295 8.7665 9.3295 9.3651 9.7948 10.1875 10.5773 15.7163 17.8690 18.0906 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2664 PWs) bands (ev): -20.5012 -8.3054 -6.3687 -5.5040 -2.5659 -2.4785 -2.1352 3.6937 4.6948 6.0463 7.8686 8.8453 8.9993 9.7015 9.7176 10.3347 17.2056 18.9084 19.4377 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2680 PWs) bands (ev): -20.4833 -8.2271 -6.6002 -5.4848 -2.5183 -2.4825 -2.0522 3.6840 4.7049 6.2967 7.4161 8.7130 8.9279 9.4019 9.7203 10.0292 18.3598 19.6382 20.3337 20.6346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2682 PWs) bands (ev): -20.4695 -7.9539 -6.6396 -5.8804 -2.4879 -2.3044 -2.2632 3.1314 4.9258 6.8995 7.2169 8.5916 8.9355 9.0748 9.7661 10.7729 18.2330 19.4546 20.8109 20.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2672 PWs) bands (ev): -20.4535 -7.6948 -6.8333 -6.0821 -2.4478 -2.3401 -2.2175 2.9736 5.0572 6.5109 7.6978 8.4848 8.6768 9.1545 9.5833 10.8769 19.3386 20.0494 20.7074 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2680 PWs) bands (ev): -20.4385 -6.9455 -6.9455 -6.8806 -2.4117 -2.2674 -2.2674 2.7163 5.2841 6.1574 8.2773 8.2773 8.4389 9.3761 9.3761 11.2002 20.3490 20.3955 20.9060 20.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 2683 PWs) bands (ev): -20.5198 -8.3632 -5.8203 -5.8203 -2.5603 -2.5603 -2.2793 3.3667 5.4498 5.4498 8.5925 8.7581 8.7581 10.1269 10.4545 10.4545 16.1443 18.2529 18.2529 20.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2667 PWs) bands (ev): -20.4862 -8.1689 -6.3837 -5.6904 -2.6725 -2.4143 -2.1617 2.9578 5.4848 6.3307 7.6733 8.2438 8.7497 10.0958 10.2092 10.2476 17.4277 19.1404 19.3809 20.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2672 PWs) bands (ev): -20.4692 -8.0467 -6.6540 -5.6203 -2.7351 -2.3053 -2.2027 2.8938 5.4993 6.6646 7.2737 8.0836 8.9800 9.7634 9.9788 10.1486 18.5346 19.9027 20.0933 21.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2677 PWs) bands (ev): -20.4560 -7.8167 -6.5417 -5.9898 -2.7251 -2.4858 -2.2185 2.3052 5.9670 7.0449 7.2661 8.2225 8.3010 9.9880 10.1916 10.7723 18.2365 19.5957 20.1229 20.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2672 PWs) bands (ev): -20.4407 -7.5375 -6.7727 -6.0816 -2.7720 -2.4267 -2.3375 2.0946 6.1026 6.7850 7.7130 8.0761 8.4499 9.8682 10.0393 10.9045 19.1648 20.0413 20.3738 20.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2688 PWs) bands (ev): -20.4263 -6.8369 -6.8369 -6.7804 -2.6410 -2.4992 -2.4992 1.7898 6.3406 6.5877 8.0765 8.0765 8.4467 9.9232 9.9232 11.2291 19.8226 19.9933 19.9933 20.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2674 PWs) bands (ev): -20.4286 -7.4515 -6.3195 -6.3195 -2.8710 -2.8710 -2.4325 1.3865 7.2340 7.3841 7.3841 7.9789 7.9789 10.6068 10.6068 10.8919 18.3039 19.5762 19.5762 20.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2646 PWs) bands (ev): -20.4149 -7.1113 -6.6491 -6.1902 -3.0798 -2.8136 -2.6547 1.0368 7.2715 7.4645 7.8263 7.8526 8.2526 10.6459 10.6827 11.0427 18.6346 19.0673 19.4601 21.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2656 PWs) bands (ev): -20.4018 -6.5870 -6.5870 -6.5606 -3.0543 -2.9833 -2.9833 0.6150 7.4269 7.8166 7.8937 7.8937 8.4623 10.8515 10.8515 11.2883 18.6339 18.6590 18.6590 21.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2608 PWs) bands (ev): -20.3895 -6.4386 -6.4386 -6.4386 -3.2431 -3.2431 -3.2431 0.1416 7.8421 7.8421 7.8421 8.4702 8.4702 11.3185 11.3185 11.3185 18.0567 18.0567 18.0567 22.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5588 ev ! total energy = -176.92587487 Ry Harris-Foulkes estimate = -176.92587487 Ry estimated scf accuracy < 5.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -7.51784549 Ry hartree contribution = 27.39312603 Ry xc contribution = -44.84315810 Ry ewald contribution = -151.95799730 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.619E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.619E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.24 -0.00000165 0.00000000 0.00000000 -0.24 0.00 0.00 0.00000000 -0.00000165 0.00000000 0.00 -0.24 0.00 0.00000000 0.00000000 -0.00000165 0.00 0.00 -0.24 kinetic stress (kbar) 20753.72 0.00 0.00 0.00 20753.72 0.00 0.00 0.00 20753.72 local stress (kbar) -4386.34 0.00 -0.00 0.00 -4386.34 -0.00 -0.00 -0.00 -4386.34 nonloc. stress (kbar) 7549.79 0.00 0.00 0.00 7549.79 0.00 0.00 0.00 7549.79 hartree stress (kbar) 4082.46 -0.00 -0.00 -0.00 4082.46 0.00 -0.00 0.00 4082.46 exc-cor stress (kbar) 294.91 0.00 0.00 0.00 294.91 -0.00 0.00 -0.00 294.91 corecor stress (kbar) -5648.12 -0.00 -0.00 -0.00 -5648.12 -0.00 -0.00 -0.00 -5648.12 ewald stress (kbar) -22646.67 -0.00 -0.00 -0.00 -22646.67 -0.00 -0.00 -0.00 -22646.67 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -176.9258748677 Ry Begin final coordinates new unit-cell volume = 329.02246 a.u.^3 ( 48.75610 Ang^3 ) CELL_PARAMETERS (angstrom) 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 0.000000000 0.000000000 0.000000000 3.653224075 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Si 1.826612038 1.826612038 1.826612038 O 1.826612038 1.826612038 0.000000000 O 1.826612038 -0.000000000 1.826612038 O 0.000000000 1.826612038 1.826612038 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 2261 901 277 81433 20479 3407 bravais-lattice index = 0 lattice parameter (alat) = 6.9823 a.u. unit-cell volume = 329.0225 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 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)= 6.982304 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) = ( 0.988727 0.000000 0.000000 ) a(2) = ( 0.000000 0.988727 0.000000 ) a(3) = ( 0.000000 0.000000 0.988727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.011401 0.000000 0.000000 ) b(2) = ( 0.000000 1.011401 0.000000 ) b(3) = ( 0.000000 0.000000 1.011401 ) PseudoPot. # 1 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for 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 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 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 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.4943636 0.4943636 0.4943636 ) 3 O tau( 3) = ( 0.4943636 0.4943636 0.0000000 ) 4 O tau( 4) = ( 0.4943636 -0.0000000 0.4943636 ) 5 O tau( 5) = ( 0.0000000 0.4943636 0.4943636 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr 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 0.1685669), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3371338), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5057007), wk = 0.0277778 k( 5) = ( 0.0000000 0.1685669 0.1685669), wk = 0.1111111 k( 6) = ( 0.0000000 0.1685669 0.3371338), wk = 0.2222222 k( 7) = ( 0.0000000 0.1685669 -0.5057007), wk = 0.1111111 k( 8) = ( 0.0000000 0.3371338 0.3371338), wk = 0.1111111 k( 9) = ( 0.0000000 0.3371338 -0.5057007), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5057007 -0.5057007), wk = 0.0277778 k( 11) = ( 0.1685669 0.1685669 0.1685669), wk = 0.0740741 k( 12) = ( 0.1685669 0.1685669 0.3371338), wk = 0.2222222 k( 13) = ( 0.1685669 0.1685669 -0.5057007), wk = 0.1111111 k( 14) = ( 0.1685669 0.3371338 0.3371338), wk = 0.2222222 k( 15) = ( 0.1685669 0.3371338 -0.5057007), wk = 0.2222222 k( 16) = ( 0.1685669 -0.5057007 -0.5057007), wk = 0.0555556 k( 17) = ( 0.3371338 0.3371338 0.3371338), wk = 0.0740741 k( 18) = ( 0.3371338 0.3371338 -0.5057007), wk = 0.1111111 k( 19) = ( 0.3371338 -0.5057007 -0.5057007), wk = 0.0555556 k( 20) = ( -0.5057007 -0.5057007 -0.5057007), 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: 81433 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 2601, 20) NL pseudopotentials 2.98 Mb ( 2601, 75) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.62 Mb ( 81433) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.18 Mb ( 2601, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 75, 20) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063023 starting charge 31.96858, renormalised to 32.00000 negative rho (up, down): 6.309E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 245.7 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.2 negative rho (up, down): 6.391E-02 0.000E+00 total cpu time spent up to now is 249.5 secs total energy = -176.50662236 Ry Harris-Foulkes estimate = -177.22905769 Ry estimated scf accuracy < 0.96580400 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 3.0 negative rho (up, down): 6.509E-02 0.000E+00 total cpu time spent up to now is 252.6 secs total energy = -176.74721391 Ry Harris-Foulkes estimate = -177.17617944 Ry estimated scf accuracy < 0.86680155 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 2.0 negative rho (up, down): 6.613E-02 0.000E+00 total cpu time spent up to now is 255.7 secs total energy = -176.92381185 Ry Harris-Foulkes estimate = -176.92474127 Ry estimated scf accuracy < 0.00346542 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.3 negative rho (up, down): 6.601E-02 0.000E+00 total cpu time spent up to now is 258.9 secs total energy = -176.92580450 Ry Harris-Foulkes estimate = -176.92584297 Ry estimated scf accuracy < 0.00011358 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.4 negative rho (up, down): 6.587E-02 0.000E+00 total cpu time spent up to now is 261.9 secs total energy = -176.92581719 Ry Harris-Foulkes estimate = -176.92581986 Ry estimated scf accuracy < 0.00001003 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.0 negative rho (up, down): 6.590E-02 0.000E+00 total cpu time spent up to now is 265.0 secs total energy = -176.92581897 Ry Harris-Foulkes estimate = -176.92582013 Ry estimated scf accuracy < 0.00000286 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-09, avg # of iterations = 1.9 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 267.9 secs total energy = -176.92581907 Ry Harris-Foulkes estimate = -176.92581919 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-10, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 271.0 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581914 Ry estimated scf accuracy < 9.2E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 2.2 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 274.0 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 2.9E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-13, avg # of iterations = 3.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 277.1 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-13, avg # of iterations = 2.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 280.1 secs total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 3.2E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.591E-02 0.000E+00 total cpu time spent up to now is 283.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -20.5722 -8.5459 -5.3610 -5.3610 -2.7499 -2.7499 -2.7499 4.6460 4.6460 4.6460 9.7798 9.7798 9.7798 10.6035 10.6035 10.6035 14.3020 16.9438 16.9438 18.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1686 ( 2577 PWs) bands (ev): -20.5539 -8.5107 -5.7211 -5.3421 -2.7024 -2.7024 -2.4458 4.6341 4.6341 4.6625 9.4548 9.5575 9.5575 9.9417 10.4119 10.4119 15.1196 17.5104 17.5740 18.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -20.5168 -8.4441 -6.2612 -5.3040 -2.6039 -2.6039 -2.0562 4.5915 4.5915 4.8738 8.7641 8.9018 9.2436 9.2436 9.9972 9.9972 16.8356 18.8224 18.9046 19.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5057 ( 2594 PWs) bands (ev): -20.4981 -8.4140 -6.4787 -5.2846 -2.5527 -2.5527 -1.9328 4.5594 4.5594 5.1116 8.1421 8.6592 9.1668 9.1668 9.7503 9.7503 18.0191 19.4699 19.7842 20.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.1686 ( 2594 PWs) bands (ev): -20.5364 -8.4461 -5.8809 -5.4966 -2.6579 -2.5099 -2.3963 3.9775 4.6584 5.4295 8.7665 9.3295 9.3651 9.7948 10.1876 10.5773 15.7163 17.8690 18.0907 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686 0.3371 ( 2579 PWs) bands (ev): -20.5011 -8.3054 -6.3687 -5.5041 -2.5659 -2.4785 -2.1352 3.6937 4.6948 6.0463 7.8686 8.8453 8.9993 9.7016 9.7176 10.3347 17.2056 18.9084 19.4377 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1686-0.5057 ( 2578 PWs) bands (ev): -20.4833 -8.2271 -6.6003 -5.4848 -2.5183 -2.4825 -2.0522 3.6840 4.7049 6.2967 7.4161 8.7131 8.9279 9.4019 9.7203 10.0292 18.3598 19.6382 20.3337 20.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2592 PWs) bands (ev): -20.4695 -7.9539 -6.6396 -5.8804 -2.4879 -2.3044 -2.2632 3.1314 4.9259 6.8995 7.2169 8.5916 8.9355 9.0748 9.7661 10.7730 18.2330 19.4546 20.8109 20.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3371-0.5057 ( 2590 PWs) bands (ev): -20.4535 -7.6948 -6.8334 -6.0822 -2.4478 -2.3401 -2.2175 2.9736 5.0572 6.5109 7.6978 8.4847 8.6768 9.1545 9.5833 10.8769 19.3387 20.0494 20.7074 21.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5057-0.5057 ( 2544 PWs) bands (ev): -20.4385 -6.9455 -6.9455 -6.8806 -2.4117 -2.2674 -2.2674 2.7163 5.2841 6.1574 8.2773 8.2773 8.4390 9.3761 9.3761 11.2002 20.3491 20.3955 20.9060 20.9981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.1686 ( 2593 PWs) bands (ev): -20.5198 -8.3632 -5.8203 -5.8203 -2.5603 -2.5603 -2.2793 3.3667 5.4498 5.4498 8.5924 8.7581 8.7581 10.1270 10.4545 10.4545 16.1443 18.2529 18.2529 20.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686 0.3371 ( 2584 PWs) bands (ev): -20.4862 -8.1690 -6.3837 -5.6904 -2.6724 -2.4143 -2.1617 2.9578 5.4848 6.3307 7.6733 8.2438 8.7497 10.0958 10.2092 10.2476 17.4277 19.1404 19.3809 20.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.1686-0.5057 ( 2596 PWs) bands (ev): -20.4692 -8.0468 -6.6540 -5.6203 -2.7351 -2.3052 -2.2027 2.8938 5.4993 6.6646 7.2737 8.0836 8.9800 9.7634 9.9788 10.1486 18.5346 19.9028 20.0933 21.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371 0.3371 ( 2577 PWs) bands (ev): -20.4559 -7.8167 -6.5417 -5.9898 -2.7251 -2.4858 -2.2185 2.3052 5.9670 7.0449 7.2662 8.2225 8.3010 9.9880 10.1916 10.7724 18.2365 19.5957 20.1229 20.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686 0.3371-0.5057 ( 2586 PWs) bands (ev): -20.4407 -7.5375 -6.7727 -6.0817 -2.7720 -2.4267 -2.3375 2.0946 6.1026 6.7850 7.7130 8.0761 8.4499 9.8682 10.0393 10.9045 19.1648 20.0413 20.3739 20.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1686-0.5057-0.5057 ( 2556 PWs) bands (ev): -20.4263 -6.8370 -6.8370 -6.7804 -2.6410 -2.4992 -2.4992 1.7898 6.3406 6.5877 8.0765 8.0765 8.4467 9.9232 9.9232 11.2292 19.8226 19.9933 19.9933 20.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2566 PWs) bands (ev): -20.4286 -7.4515 -6.3195 -6.3195 -2.8710 -2.8710 -2.4325 1.3865 7.2340 7.3841 7.3841 7.9789 7.9789 10.6068 10.6068 10.8919 18.3039 19.5762 19.5762 20.5966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371 0.3371-0.5057 ( 2560 PWs) bands (ev): -20.4148 -7.1114 -6.6491 -6.1902 -3.0798 -2.8136 -2.6547 1.0368 7.2715 7.4645 7.8263 7.8526 8.2526 10.6459 10.6827 11.0427 18.6346 19.0673 19.4602 21.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3371-0.5057-0.5057 ( 2548 PWs) bands (ev): -20.4018 -6.5870 -6.5870 -6.5606 -3.0543 -2.9832 -2.9832 0.6150 7.4269 7.8166 7.8937 7.8937 8.4624 10.8515 10.8515 11.2883 18.6339 18.6591 18.6591 21.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5057-0.5057-0.5057 ( 2512 PWs) bands (ev): -20.3895 -6.4386 -6.4386 -6.4386 -3.2431 -3.2431 -3.2431 0.1416 7.8421 7.8421 7.8421 8.4702 8.4702 11.3185 11.3185 11.3185 18.0567 18.0567 18.0567 22.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.5587 ev ! total energy = -176.92581913 Ry Harris-Foulkes estimate = -176.92581913 Ry estimated scf accuracy < 5.1E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -7.51775010 Ry hartree contribution = 27.39306457 Ry xc contribution = -44.84313630 Ry ewald contribution = -151.95799730 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.591E-02 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.591E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.52 -0.00000355 0.00000000 0.00000000 -0.52 0.00 0.00 0.00000000 -0.00000355 0.00000000 0.00 -0.52 0.00 0.00000000 0.00000000 -0.00000355 0.00 0.00 -0.52 kinetic stress (kbar) 20753.90 0.00 0.00 0.00 20753.90 0.00 0.00 0.00 20753.90 local stress (kbar) -4386.25 0.00 0.00 0.00 -4386.25 -0.00 0.00 -0.00 -4386.25 nonloc. stress (kbar) 7549.25 0.00 0.00 0.00 7549.25 0.00 0.00 0.00 7549.25 hartree stress (kbar) 4082.46 -0.00 -0.00 -0.00 4082.46 -0.00 -0.00 -0.00 4082.46 exc-cor stress (kbar) 294.92 -0.00 0.00 -0.00 294.92 -0.00 0.00 -0.00 294.92 corecor stress (kbar) -5648.13 -0.00 0.00 -0.00 -5648.13 0.00 0.00 0.00 -5648.13 ewald stress (kbar) -22646.67 -0.00 -0.00 -0.00 -22646.67 -0.00 -0.00 -0.00 -22646.67 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 : 12.71s CPU 12.86s WALL ( 2 calls) electrons : 162.81s CPU 164.55s WALL ( 4 calls) update_pot : 16.27s CPU 16.38s WALL ( 2 calls) forces : 29.45s CPU 29.64s WALL ( 4 calls) stress : 68.40s CPU 68.89s WALL ( 4 calls) Called by init_run: wfcinit : 0.43s CPU 0.47s WALL ( 2 calls) potinit : 2.05s CPU 2.07s WALL ( 2 calls) Called by electrons: c_bands : 23.82s CPU 24.04s WALL ( 50 calls) sum_band : 57.14s CPU 57.72s WALL ( 50 calls) v_of_rho : 8.74s CPU 8.99s WALL ( 54 calls) v_h : 0.59s CPU 0.60s WALL ( 54 calls) v_xc : 9.24s CPU 9.52s WALL ( 62 calls) newd : 76.96s CPU 77.47s WALL ( 54 calls) mix_rho : 1.31s CPU 1.34s WALL ( 50 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.76s WALL ( 330 calls) cegterg : 20.63s CPU 20.76s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 150 calls) addusdens : 49.50s CPU 50.02s WALL ( 50 calls) Called by *egterg: h_psi : 17.19s CPU 17.27s WALL ( 527 calls) s_psi : 0.98s CPU 0.96s WALL ( 527 calls) g_psi : 0.13s CPU 0.14s WALL ( 371 calls) cdiaghg : 0.38s CPU 0.38s WALL ( 515 calls) cegterg:over : 0.68s CPU 0.69s WALL ( 371 calls) cegterg:upda : 0.62s CPU 0.55s WALL ( 371 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 15.26s CPU 15.29s WALL ( 527 calls) h_psi:vnl : 1.84s CPU 1.89s WALL ( 527 calls) add_vuspsi : 1.04s CPU 0.99s WALL ( 527 calls) General routines calbec : 1.20s CPU 1.29s WALL ( 701 calls) fft : 5.93s CPU 6.04s WALL ( 950 calls) ffts : 0.12s CPU 0.11s WALL ( 104 calls) fftw : 14.32s CPU 14.50s WALL ( 18730 calls) interpolate : 0.95s CPU 0.99s WALL ( 104 calls) Parallel routines fft_scatter : 2.51s CPU 2.63s WALL ( 19784 calls) PWSCF : 4m52.96s CPU 4m57.82s WALL This run was terminated on: 18:42:25 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915537 resources: utime ~2361s, stime ~13s, Rss ~133968, inblocks ~216526, outblocks ~150967 ; . 151 aiida/nodes/69/10/525a-dd43-46d8-96d4-8140ecfa8823/path/data-file.xml 50bd0b093f6918b0b6ce162b3eba1e21 86c339bc54d41b5feb37bbe83144fffff17cb527 ? ? ;
T T F F None free 6.982303678280190E+000 6.982303678280190E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.903593003940224E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.903593003940224E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.903593003940224E+000 1.011401407107146E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011401407107146E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.011401407107146E+000 5 3 O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Si 2.808550000000000E+001 si_pbesol_v1.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 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 2601 F 81433 20479 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 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2.777777777777777E-002 1.685669011845243E-001 1.685669011845243E-001 1.685669011845243E-001 7.407407407407406E-002 1.685669011845243E-001 1.685669011845243E-001 3.371338023690486E-001 2.222222222222222E-001 1.685669011845243E-001 1.685669011845243E-001 -5.057007035535729E-001 1.111111111111111E-001 1.685669011845243E-001 3.371338023690486E-001 3.371338023690486E-001 2.222222222222222E-001 1.685669011845243E-001 3.371338023690486E-001 -5.057007035535729E-001 2.222222222222222E-001 1.685669011845243E-001 -5.057007035535729E-001 -5.057007035535729E-001 5.555555555555554E-002 3.371338023690486E-001 3.371338023690486E-001 3.371338023690486E-001 7.407407407407406E-002 3.371338023690486E-001 3.371338023690486E-001 -5.057007035535729E-001 1.111111111111111E-001 3.371338023690486E-001 -5.057007035535729E-001 -5.057007035535729E-001 5.555555555555554E-002 -5.057007035535729E-001 -5.057007035535729E-001 -5.057007035535729E-001 9.259259259259257E-003 2601 2553 2577 2601 2594 2594 2579 2578 2592 2590 2544 2593 2584 2596 2577 2586 2556 2566 2560 2548 2512
; . 152 aiida/nodes/70/ . . ? ? . . 153 aiida/nodes/70/74/ . . ? ? . . 154 aiida/nodes/70/74/08a3-22c1-4aaf-b599-b21e8daf0f8e/ . . ? ? . . 155 aiida/nodes/70/74/08a3-22c1-4aaf-b599-b21e8daf0f8e/path/ . . ? ? . . 156 aiida/nodes/73/ . . ? ? . . 157 aiida/nodes/73/82/ . . ? ? . . 158 aiida/nodes/73/82/1008-c89b-44ef-96a8-5e792f07f749/ . . ? ? . . 159 aiida/nodes/73/82/1008-c89b-44ef-96a8-5e792f07f749/path/ . . ? ? . . 160 aiida/nodes/83/ . . ? ? . . 161 aiida/nodes/83/71/ . . ? ? . . 162 aiida/nodes/83/71/ee69-3f83-45b5-845e-73ae833d1169/ . . ? ? . . 163 aiida/nodes/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/ . . ? ? . . 164 aiida/nodes/83/71/ee69-3f83-45b5-845e-73ae833d1169/path/si_pbesol_v1.uspp.F.UPF ef58ba74faed4df802eb8a9742fc00a8 0464874de473278542e6c6a91ac63dd51829e027 ? ? ; 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 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3.12234125393E-01 3.39660124095E-01 3.66983238797E-01 3.93960263179E-01 4.20324746539E-01 4.45788125711E-01 4.70041581294E-01 4.92758709165E-01 5.13599151829E-01 5.32213287255E-01 5.48248106961E-01 5.61354391011E-01 5.71195267689E-01 5.77456237829E-01 5.79856692415E-01 5.78162922536E-01 5.72202534611E-01 5.61880140502E-01 5.47194040950E-01 5.28253562417E-01 5.05296487056E-01 4.78705918257E-01 4.49025652247E-01 4.16972960576E-01 3.83447401325E-01 3.49534023156E-01 3.16499082750E-01 2.85776071665E-01 2.58939717918E-01 2.37665347974E-01 2.23671046573E-01 2.18640056992E-01 2.24121251452E-01 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 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'{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "b5d0c8e9-7a1b-4aef-aa9c-b32ae4c3127e"}' . 188 aiida/nodes/b5/d0/c8e9-7a1b-4aef-aa9c-b32ae4c3127e/raw_input/.aiida/job_tmpl.json 9f2bf713116962414aa16fbde20154ad be5b05cd409ab7b5593ae80f0b6e5e64dc416230 ? ? '{"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-34489", "stdin_name": null}' . 189 aiida/nodes/b5/d0/c8e9-7a1b-4aef-aa9c-b32ae4c3127e/raw_input/_aiidasubmit.sh 5ab58d1eceeba25912159ae6ddcb6e11 de1f22c7494572ebe4f8e92c2312dedd75160a16 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34489" #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' ; . 190 aiida/nodes/b5/d0/c8e9-7a1b-4aef-aa9c-b32ae4c3127e/raw_input/aiida.in 0ffb837b41860326823c27b126216b4d edba343e043bb5dc3e2cd2e2e7116addf8172505 ? ? ;&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 O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Si 1.8266120375 1.8266120375 1.8266120375 O 1.8266120375 1.8266120375 0.0000000000 O 1.8266120375 -0.0000000000 1.8266120375 O 0.0000000000 1.8266120375 1.8266120375 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6532240751 0.0000000000 0.0000000000 0.0000000000 3.6532240751 0.0000000000 0.0000000000 0.0000000000 3.6532240751 ; . 191 aiida/nodes/b5/d0/c8e9-7a1b-4aef-aa9c-b32ae4c3127e/raw_input/out/ . . ? 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? ;&CONTROL calculation = 'vc-relax' max_seconds = 1710 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 2.0000000000d-02 ecutrho = 600 ecutwfc = 60 ibrav = 0 nat = 5 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 5.0000000000d-01 starting_magnetization(2) = 5.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 / &ELECTRONS conv_thr = 1.0000000000d-10 diagonalization = 'david' electron_maxstep = 50 mixing_beta = 7.0000000000d-01 mixing_mode = 'plain' / &IONS / &CELL / ATOMIC_SPECIES O 15.9994 o_pbesol_v1.2.uspp.F.UPF Si 28.0855 si_pbesol_v1.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 -0.0000000000 0.0000000000 Si 1.8264499406 1.8264499406 1.8264499406 O 1.8264499406 1.8264499406 0.0000000000 O 1.8264499406 0.0000000000 1.8264499406 O 0.0000000000 1.8264499406 1.8264499406 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6528998814 0.0000000000 0.0000000000 0.0000000000 3.6528998814 0.0000000000 0.0000000000 0.0000000000 3.6528998814 ; . 239 aiida/nodes/d8/89/5d22-89ee-40cb-8437-7ee4162db4db/raw_input/out/ . . ? 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