#------------------------------------------------------------------------------ #$Date: 2016-11-16 15:29:20 +0200 (Wed, 16 Nov 2016) $ #$Revision: 1658 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000013.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_10000013 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 'Ba O3 Sn' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 4.1332307404 _cell_length_b 4.1332307404 _cell_length_c 4.1332307404 _cod_data_source_file deposit.cif _cod_data_source_block 0 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 365.57 _tcod_database_code 10000013 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4491.42911888 _dft_1e_energy -1100.9831644 _dft_BZ_integration_grid_shift_X 0.0 _dft_BZ_integration_grid_shift_Y 0.0 _dft_BZ_integration_grid_shift_Z 0.0 _dft_BZ_integration_grid_X 6 _dft_BZ_integration_grid_Y 6 _dft_BZ_integration_grid_Z 6 _dft_BZ_integration_smearing_method Gaussian _dft_cell_valence_electrons 42.0 _dft_correlation_energy -1317.07603888 _dft_ewald_energy -3056.56148184 _dft_fermi_energy 10.5174463491 _dft_hartree_energy 983.192269249 _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 Ba1 0.0 0.0 0.0 Ba Sn1 0.5 0.5 0.5 Sn 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' 52e8f0c4-33f5-4b6a-bbd9-a35a87074136 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 4d90a0c0-e38a-420a-aa14-91b5f34bd49f ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' 84b7d50a-636f-4759-bf6b-76bccea6a79f ; ; ; ; ; ; 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 851ce871556d298d63480df7bb0cb494 ec406406f7f61b5f0683ec962b535a04f649269a ? 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/d7/58/a28b-cc0c-49b5-b02f-d1eb1354aaf5/path/ba_pbesol_v1.uspp.F.UPF", "./pseudo/ba_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_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": "52e8f0c4-33f5-4b6a-bbd9-a35a87074136"}' . 3 0/.aiida/job_tmpl.json 46a818da0748eab8ade12c6cd303bcba 5283f9097e1acdaff5e5e14dcbdcf2db19328ebb ? 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-34680", "stdin_name": null}' . 4 0/_aiidasubmit.sh 1cb6cba06e9b3455b8c0c8ed15acef9a 306cf63a20928955b32aae1d6b9314398c820b0b ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34680" #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 97e5a7574e4c9c6249859e309a6823e4 8f24819456f9675e0dab3050e46d6f680dcd1cbe ? 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 Ba 137.327 ba_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Sn 2.0936578050 2.0936578050 2.0936578050 O 2.0936578050 2.0936578050 0.0000000000 O 2.0936578050 0.0000000000 2.0936578050 O 0.0000000000 2.0936578050 2.0936578050 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1873156100 0.0000000000 0.0000000000 0.0000000000 4.1873156100 0.0000000000 0.0000000000 0.0000000000 4.1873156100 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out 8072f927a92e68f8010eefc2eeceeb14 11dbd21974e6db32eade4cddd6f5040ec62bea61 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:12 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 2981 1201 349 122969 31103 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.9129 a.u. unit-cell volume = 495.4544 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.912880 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 122969 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 31103 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 3912, 25) NL pseudopotentials 4.89 Mb ( 3912, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.94 Mb ( 122969) G-vector shells 0.94 Mb ( 122969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.97 Mb ( 3912, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.096079 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.846E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.9 secs per-process dynamical memory: 85.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.081E-02 0.000E+00 total cpu time spent up to now is 24.7 secs total energy = -329.60200071 Ry Harris-Foulkes estimate = -330.44936200 Ry estimated scf accuracy < 1.05054521 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 3.0 negative rho (up, down): 8.919E-02 0.000E+00 total cpu time spent up to now is 32.8 secs total energy = -329.78199673 Ry Harris-Foulkes estimate = -330.50120209 Ry estimated scf accuracy < 1.56624333 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.6 negative rho (up, down): 8.873E-02 0.000E+00 total cpu time spent up to now is 40.7 secs total energy = -330.10541588 Ry Harris-Foulkes estimate = -330.11344973 Ry estimated scf accuracy < 0.01797980 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 3.5 negative rho (up, down): 8.863E-02 0.000E+00 total cpu time spent up to now is 48.8 secs total energy = -330.11041634 Ry Harris-Foulkes estimate = -330.11061274 Ry estimated scf accuracy < 0.00076073 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.5 negative rho (up, down): 8.875E-02 0.000E+00 total cpu time spent up to now is 56.9 secs total energy = -330.11052729 Ry Harris-Foulkes estimate = -330.11054115 Ry estimated scf accuracy < 0.00002136 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.3 negative rho (up, down): 8.873E-02 0.000E+00 total cpu time spent up to now is 64.8 secs total energy = -330.11053334 Ry Harris-Foulkes estimate = -330.11053353 Ry estimated scf accuracy < 0.00000161 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 2.0 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 72.7 secs total energy = -330.11053349 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 2.4 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 80.6 secs total energy = -330.11053351 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 2.0 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 88.5 secs total energy = -330.11053351 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-13, avg # of iterations = 2.1 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -15.4580 -11.0827 -11.0827 -10.4132 -10.4132 -10.4132 -7.9158 -5.2615 -5.2615 -0.6610 -0.6610 -0.6610 5.0315 5.0315 5.0315 8.5077 8.5077 8.5077 8.9913 8.9913 8.9913 9.7880 14.3156 14.3157 16.6084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6017 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3887 PWs) bands (ev): -15.4423 -11.0819 -11.0213 -10.4170 -10.4170 -10.4131 -7.8685 -5.5757 -5.2558 -0.6174 -0.6174 -0.5726 4.9323 5.0091 5.0091 8.2988 8.3231 8.4283 8.4283 8.9038 8.9038 10.9298 14.7318 14.7515 16.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3896 PWs) bands (ev): -15.4104 -11.0804 -10.8953 -10.4247 -10.4247 -10.4128 -7.6771 -6.2716 -5.2444 -0.5269 -0.5269 -0.4327 4.8204 4.9459 4.9459 7.6009 7.9989 8.3455 8.3455 8.6941 8.6941 12.7441 15.5972 15.7375 16.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3868 PWs) bands (ev): -15.3942 -11.0797 -10.8309 -10.4285 -10.4285 -10.4126 -7.4239 -6.7656 -5.2387 -0.4797 -0.4797 -0.3775 4.8017 4.9045 4.9045 7.3171 7.8539 8.3947 8.3947 8.5173 8.5173 13.8491 16.0730 16.2835 17.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3888 PWs) bands (ev): -15.4276 -11.0518 -10.9867 -10.4205 -10.4170 -10.4167 -7.8184 -5.7043 -5.4151 -0.6327 -0.5783 -0.4916 4.2159 5.0150 5.7579 7.8641 8.0783 8.3365 8.5372 8.8025 9.0531 11.5567 15.0175 15.1818 17.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3900 PWs) bands (ev): -15.3978 -11.0400 -10.8648 -10.4272 -10.4244 -10.4164 -7.6223 -6.3101 -5.4611 -0.5904 -0.4972 -0.4366 3.7713 5.0120 6.2464 7.3546 7.9101 8.2266 8.5108 8.5634 8.9619 13.0734 15.7492 16.1662 17.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3892 PWs) bands (ev): -15.3827 -11.0380 -10.7980 -10.4306 -10.4281 -10.4162 -7.3554 -6.7988 -5.4595 -0.5346 -0.4586 -0.4551 3.6450 5.0019 6.3732 7.1538 7.9138 8.2821 8.3508 8.5041 8.8132 14.1280 16.2486 16.6810 17.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3890 PWs) bands (ev): -15.3724 -10.9943 -10.7615 -10.4323 -10.4239 -10.4235 -7.4273 -6.5116 -5.8555 -0.6500 -0.5195 -0.4361 3.1313 5.1493 6.9744 7.3798 7.9768 8.0298 8.2765 8.6859 9.2215 14.0791 16.1538 17.2298 17.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3902 PWs) bands (ev): -15.3596 -10.9831 -10.6941 -10.4348 -10.4273 -10.4234 -7.1425 -6.8661 -5.9868 -0.6342 -0.6093 -0.4048 2.9345 5.2201 6.8161 7.7335 8.0323 8.0384 8.2134 8.6873 9.2443 14.9822 16.6489 16.9052 17.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3900 PWs) bands (ev): -15.3479 -10.9673 -10.6253 -10.4368 -10.4270 -10.4270 -6.9003 -6.9003 -6.3914 -0.6794 -0.6794 -0.3790 2.7066 5.3453 6.6679 7.8908 7.8908 8.3706 8.3706 8.6858 9.4358 15.7366 17.0182 17.1551 17.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3881 PWs) bands (ev): -15.4137 -10.9859 -10.9859 -10.4206 -10.4206 -10.4198 -7.7670 -5.6906 -5.6906 -0.6312 -0.6312 -0.4037 3.5965 5.7572 5.7572 7.5640 8.0524 8.0524 8.7339 8.9781 8.9781 12.0177 15.3630 15.3630 17.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3875 PWs) bands (ev): -15.3858 -10.9843 -10.8485 -10.4285 -10.4261 -10.4201 -7.5699 -6.3254 -5.6629 -0.6290 -0.6124 -0.3845 3.0720 5.7449 6.5183 7.2451 7.8456 8.0494 8.7045 8.8880 8.8906 13.3179 15.9589 16.2008 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3906 PWs) bands (ev): -15.3717 -10.9835 -10.7771 -10.4325 -10.4291 -10.4200 -7.2936 -6.8166 -5.6489 -0.6285 -0.5421 -0.4505 2.9142 5.7338 6.7548 7.1509 7.8041 8.2416 8.5945 8.6073 8.8712 14.3218 16.4733 16.4990 17.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3876 PWs) bands (ev): -15.3616 -10.9196 -10.7610 -10.4337 -10.4278 -10.4268 -7.3831 -6.4880 -6.0232 -0.7137 -0.6804 -0.4428 2.4138 6.1364 7.0907 7.4305 7.8543 7.9486 8.6882 8.8824 9.2033 14.1393 16.2001 16.5978 17.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3884 PWs) bands (ev): -15.3494 -10.9080 -10.6919 -10.4367 -10.4307 -10.4276 -7.1014 -6.8538 -6.1108 -0.7371 -0.6973 -0.5109 2.1978 6.2285 7.0450 7.7446 7.8834 8.1677 8.6073 8.7969 9.2568 14.9392 16.3208 16.4796 17.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3876 PWs) bands (ev): -15.3382 -10.8885 -10.6252 -10.4388 -10.4314 -10.4314 -6.8732 -6.8732 -6.4815 -0.7695 -0.7695 -0.5588 1.9529 6.3988 7.0011 7.8879 7.8879 8.6391 8.6391 8.6896 9.4495 15.4692 16.2437 16.2437 17.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9781 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3884 PWs) bands (ev): -15.3398 -10.7599 -10.7599 -10.4364 -10.4364 -10.4326 -7.2297 -6.4399 -6.4399 -0.8406 -0.8406 -0.6071 1.6366 7.3253 7.5363 7.5363 7.8864 7.8864 9.1092 9.1092 9.2237 14.4048 15.8448 15.8448 17.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3892 PWs) bands (ev): -15.3288 -10.7593 -10.6740 -10.4406 -10.4372 -10.4361 -6.9804 -6.8296 -6.4154 -0.9040 -0.8657 -0.7385 1.3643 7.4619 7.5913 7.8577 7.8817 8.3447 9.0781 9.0961 9.3292 14.7947 15.3849 15.5699 17.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9959 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3876 PWs) bands (ev): -15.3185 -10.7180 -10.6249 -10.4427 -10.4403 -10.4403 -6.8177 -6.8177 -6.6797 -0.9458 -0.9458 -0.8838 1.0644 7.6435 7.9275 7.9275 7.9718 8.6972 9.1850 9.1850 9.4771 14.8246 15.0003 15.0003 17.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9695 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3912 PWs) bands (ev): -15.3086 -10.6248 -10.6248 -10.4448 -10.4448 -10.4448 -6.7893 -6.7893 -6.7893 -1.0323 -1.0323 -1.0323 0.7394 7.9562 7.9562 7.9562 8.7010 8.7010 9.4910 9.4910 9.4910 14.4591 14.4591 14.4591 17.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8376 ev ! total energy = -330.11053351 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 1.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -85.09911061 Ry hartree contribution = 73.40116986 Ry xc contribution = -96.66089758 Ry ewald contribution = -221.75144776 Ry smearing contrib. (-TS) = -0.00024743 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.871E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.871E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -52.46 -0.00035661 0.00000000 0.00000000 -52.46 0.00 0.00 0.00000000 -0.00035661 0.00000000 0.00 -52.46 0.00 0.00000000 0.00000000 -0.00035661 0.00 0.00 -52.46 kinetic stress (kbar) 15615.41 0.00 0.00 0.00 15615.41 0.00 0.00 0.00 15615.41 local stress (kbar) 938.46 -0.00 -0.00 -0.00 938.46 0.00 -0.00 0.00 938.46 nonloc. stress (kbar) 3811.02 0.00 0.00 0.00 3811.02 0.00 0.00 0.00 3811.02 hartree stress (kbar) 7264.50 -0.00 0.00 -0.00 7264.50 0.00 0.00 0.00 7264.50 exc-cor stress (kbar) 9196.70 0.00 0.00 0.00 9196.70 0.00 0.00 0.00 9196.70 corecor stress (kbar) -14931.86 0.00 -0.00 0.00 -14931.86 -0.00 -0.00 -0.00 -14931.86 ewald stress (kbar) -21946.69 -0.00 0.00 -0.00 -21946.69 -0.00 0.00 -0.00 -21946.69 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 = -330.1105335122 Ry new trust radius = 0.0396886048 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 482.32088 a.u.^3 ( 71.47258 Ang^3 ) CELL_PARAMETERS (angstrom) 4.149984604 0.000000000 0.000000000 0.000000000 4.149984604 0.000000000 0.000000000 0.000000000 4.149984604 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.074992302 2.074992302 2.074992302 O 2.074992302 2.074992302 0.000000000 O 2.074992302 -0.000000000 2.074992302 O 0.000000000 2.074992302 2.074992302 Writing output data file aiida.save Check: negative starting charge= -0.096079 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.095821 negative rho (up, down): 8.584E-02 0.000E+00 extrapolated charge 40.88395, renormalised to 42.00000 total cpu time spent up to now is 165.9 secs per-process dynamical memory: 91.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.6 negative rho (up, down): 9.007E-02 0.000E+00 total cpu time spent up to now is 174.7 secs total energy = -329.99336725 Ry Harris-Foulkes estimate = -332.24322671 Ry estimated scf accuracy < 0.08752138 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 4.5 negative rho (up, down): 8.930E-02 0.000E+00 total cpu time spent up to now is 182.9 secs total energy = -330.08805609 Ry Harris-Foulkes estimate = -330.21447237 Ry estimated scf accuracy < 0.37253073 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 3.1 negative rho (up, down): 8.894E-02 0.000E+00 total cpu time spent up to now is 190.9 secs total energy = -330.11736599 Ry Harris-Foulkes estimate = -330.12464005 Ry estimated scf accuracy < 0.03158878 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 1.1 negative rho (up, down): 8.859E-02 0.000E+00 total cpu time spent up to now is 198.6 secs total energy = -330.11403863 Ry Harris-Foulkes estimate = -330.11828984 Ry estimated scf accuracy < 0.01587030 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 2.5 negative rho (up, down): 8.845E-02 0.000E+00 total cpu time spent up to now is 206.4 secs total energy = -330.11394079 Ry Harris-Foulkes estimate = -330.11490968 Ry estimated scf accuracy < 0.00389262 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-06, avg # of iterations = 2.4 negative rho (up, down): 8.829E-02 0.000E+00 total cpu time spent up to now is 214.2 secs total energy = -330.11346598 Ry Harris-Foulkes estimate = -330.11409299 Ry estimated scf accuracy < 0.00132036 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.7 negative rho (up, down): 8.834E-02 0.000E+00 total cpu time spent up to now is 222.1 secs total energy = -330.11371102 Ry Harris-Foulkes estimate = -330.11370723 Ry estimated scf accuracy < 0.00000312 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-09, avg # of iterations = 3.1 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 230.1 secs total energy = -330.11370623 Ry Harris-Foulkes estimate = -330.11371515 Ry estimated scf accuracy < 0.00002101 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-09, avg # of iterations = 3.3 negative rho (up, down): 8.832E-02 0.000E+00 total cpu time spent up to now is 238.1 secs total energy = -330.11370835 Ry Harris-Foulkes estimate = -330.11370877 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.3 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 246.0 secs total energy = -330.11370854 Ry Harris-Foulkes estimate = -330.11370857 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 253.9 secs total energy = -330.11370856 Ry Harris-Foulkes estimate = -330.11370856 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.7 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 261.8 secs total energy = -330.11370856 Ry Harris-Foulkes estimate = -330.11370856 Ry estimated scf accuracy < 5.6E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-12, avg # of iterations = 2.0 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 269.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -15.0052 -10.7116 -10.7116 -9.9640 -9.9640 -9.9640 -7.6611 -4.8319 -4.8319 -0.2283 -0.2283 -0.2283 5.3372 5.3372 5.3372 8.8385 8.8385 8.8385 9.3701 9.3701 9.3701 10.4707 14.7166 14.7166 17.0693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1802 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 3887 PWs) bands (ev): -14.9868 -10.7107 -10.6447 -9.9684 -9.9684 -9.9638 -7.6153 -5.1750 -4.8257 -0.1787 -0.1787 -0.1244 5.2641 5.3081 5.3081 8.6446 8.7050 8.7574 8.7574 9.2780 9.2780 11.5670 15.1496 15.1686 17.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 3896 PWs) bands (ev): -14.9494 -10.7090 -10.5078 -9.9771 -9.9771 -9.9635 -7.4189 -5.9287 -4.8133 -0.0748 -0.0748 0.0374 5.2041 5.2280 5.2280 7.9606 8.3052 8.6765 8.6765 9.0584 9.0584 13.4023 16.0496 16.2046 17.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5045 ( 3868 PWs) bands (ev): -14.9304 -10.7081 -10.4384 -9.9815 -9.9815 -9.9633 -7.1479 -6.4641 -4.8071 -0.0204 -0.0204 0.1005 5.1765 5.1765 5.2144 7.6494 8.1537 8.7290 8.7290 8.8764 8.8764 14.5286 16.5456 16.8080 17.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 3888 PWs) bands (ev): -14.9697 -10.6780 -10.6066 -9.9723 -9.9684 -9.9679 -7.5662 -5.3151 -4.9997 -0.1901 -0.1341 -0.0341 4.5320 5.3100 6.0887 8.2396 8.3981 8.6628 8.8706 9.1709 9.4352 12.2015 15.4435 15.6135 17.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3363 ( 3900 PWs) bands (ev): -14.9349 -10.6650 -10.4732 -9.9800 -9.9768 -9.9677 -7.3647 -5.9712 -5.0498 -0.1410 -0.0413 0.0315 4.1010 5.2957 6.5988 7.6928 8.2313 8.5528 8.8493 8.9192 9.3361 13.7372 16.2032 16.6432 17.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5045 ( 3892 PWs) bands (ev): -14.9173 -10.6628 -10.4002 -9.9838 -9.9810 -9.9674 -7.0789 -6.5014 -5.0478 -0.0800 0.0070 0.0093 3.9849 5.2782 6.7326 7.4745 8.2391 8.6127 8.6982 8.8544 9.1709 14.8113 16.7258 17.2208 17.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3363 0.3363 ( 3890 PWs) bands (ev): -14.9055 -10.6159 -10.3562 -9.9856 -9.9762 -9.9758 -7.1652 -6.1914 -5.4776 -0.2039 -0.0604 0.0277 3.4701 5.4354 7.2883 7.7589 8.3157 8.3488 8.6156 9.0497 9.5975 14.7551 16.6217 17.7554 17.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3363-0.5045 ( 3902 PWs) bands (ev): -14.8907 -10.6040 -10.2804 -9.9884 -9.9802 -9.9756 -6.8622 -6.5772 -5.6195 -0.1871 -0.1581 0.0633 3.2797 5.5067 7.1209 8.1122 8.3539 8.3642 8.5723 9.0735 9.6088 15.6697 17.1424 17.4244 18.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5045-0.5045 ( 3900 PWs) bands (ev): -14.8773 -10.5871 -10.2012 -9.9906 -9.9797 -9.9797 -6.6156 -6.6156 -6.0497 -0.2353 -0.2353 0.0922 3.0550 5.6383 6.9666 8.2066 8.2066 8.7423 8.7423 9.1062 9.8057 16.3761 17.5185 17.7551 17.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 3881 PWs) bands (ev): -14.9536 -10.6056 -10.6056 -9.9725 -9.9725 -9.9715 -7.5155 -5.2999 -5.2999 -0.1883 -0.1883 0.0644 3.8963 6.0833 6.0833 7.9184 8.3749 8.3749 9.0736 9.3553 9.3553 12.6693 15.7989 15.7989 17.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3363 ( 3875 PWs) bands (ev): -14.9211 -10.6037 -10.4546 -9.9816 -9.9787 -9.9719 -7.3124 -5.9881 -5.2693 -0.1858 -0.1642 0.0886 3.3762 6.0604 6.8786 7.5744 8.1749 8.3781 9.0509 9.2498 9.2630 13.9829 16.4166 16.6793 17.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5045 ( 3906 PWs) bands (ev): -14.9046 -10.6027 -10.3762 -9.9862 -9.9820 -9.9718 -7.0161 -6.5217 -5.2538 -0.1852 -0.0845 0.0142 3.2255 6.0436 7.1241 7.4722 8.1405 8.5930 8.9484 8.9510 9.2241 15.0022 16.9752 17.0044 17.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3363 0.3363 ( 3876 PWs) bands (ev): -14.8932 -10.5329 -10.3555 -9.9874 -9.9807 -9.9794 -7.1203 -6.1657 -5.6597 -0.2751 -0.2415 0.0237 2.7134 6.4699 7.4121 7.8112 8.2007 8.2831 9.0417 9.2452 9.5754 14.8025 16.6811 17.1155 17.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3363-0.5045 ( 3884 PWs) bands (ev): -14.8791 -10.5203 -10.2777 -9.9908 -9.9839 -9.9805 -6.8197 -6.5640 -5.7543 -0.3029 -0.2567 -0.0530 2.4993 6.5650 7.3662 8.1161 8.2369 8.5316 8.9578 9.1672 9.6209 15.5959 16.8653 17.0001 17.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5045-0.5045 ( 3876 PWs) bands (ev): -14.8662 -10.4992 -10.2010 -9.9930 -9.9849 -9.9849 -6.5861 -6.5861 -6.1492 -0.3357 -0.3357 -0.1079 2.2528 6.7461 7.3265 8.2360 8.2360 8.9967 8.9967 9.1101 9.8199 16.0487 16.7993 16.7993 17.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.0000 0.0000 0.0000 0.0000 k = 0.3363 0.3363 0.3363 ( 3884 PWs) bands (ev): -14.8682 -10.3542 -10.3542 -9.9907 -9.9907 -9.9860 -6.9614 -6.1131 -6.1131 -0.4170 -0.4170 -0.1584 1.9131 7.6653 7.9184 7.9184 8.2473 8.2473 9.4798 9.4798 9.5838 15.0210 16.3561 16.3561 17.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.3363 0.3363-0.5045 ( 3892 PWs) bands (ev): -14.8556 -10.3535 -10.2572 -9.9956 -9.9913 -9.9904 -6.6943 -6.5382 -6.0862 -0.4877 -0.4435 -0.3037 1.6351 7.8140 7.9722 8.2342 8.2582 8.7511 9.4397 9.4585 9.6943 15.3679 15.9093 16.0785 17.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.0000 0.0000 0.0000 0.0000 k = 0.3363-0.5045-0.5045 ( 3876 PWs) bands (ev): -14.8437 -10.3071 -10.2008 -9.9978 -9.9952 -9.9952 -6.5256 -6.5256 -6.3705 -0.5316 -0.5316 -0.4653 1.3260 8.0150 8.3087 8.3087 8.3717 9.1181 9.5473 9.5473 9.8486 15.3405 15.5149 15.5149 18.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9898 0.0000 0.0000 0.0000 0.0000 k =-0.5045-0.5045-0.5045 ( 3912 PWs) bands (ev): -14.8324 -10.2007 -10.2007 -10.0003 -10.0003 -10.0003 -6.4946 -6.4946 -6.4946 -0.6275 -0.6275 -0.6275 0.9894 8.3484 8.3484 8.3484 9.1221 9.1221 9.8630 9.8630 9.8630 14.9549 14.9549 14.9549 18.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2947 ev ! total energy = -330.11370856 Ry Harris-Foulkes estimate = -330.11370856 Ry estimated scf accuracy < 5.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -82.22390809 Ry hartree contribution = 72.61477012 Ry xc contribution = -96.75826621 Ry ewald contribution = -223.74620325 Ry smearing contrib. (-TS) = -0.00010114 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.833E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.833E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -17.64 -0.00011993 0.00000000 0.00000000 -17.64 0.00 0.00 0.00000000 -0.00011993 0.00000000 0.00 -17.64 0.00 0.00000000 0.00000000 -0.00011993 0.00 0.00 -17.64 kinetic stress (kbar) 16081.88 0.00 0.00 0.00 16081.88 0.00 0.00 0.00 16081.88 local stress (kbar) 1249.11 -0.00 -0.00 -0.00 1249.11 -0.00 -0.00 -0.00 1249.11 nonloc. stress (kbar) 3916.66 0.00 0.00 0.00 3916.66 0.00 0.00 0.00 3916.66 hartree stress (kbar) 7382.36 0.00 0.00 0.00 7382.36 -0.00 0.00 -0.00 7382.36 exc-cor stress (kbar) 9439.23 -0.00 -0.00 -0.00 9439.23 -0.00 -0.00 -0.00 9439.23 corecor stress (kbar) -15339.78 0.00 0.00 0.00 -15339.78 0.00 0.00 0.00 -15339.78 ewald stress (kbar) -22747.10 -0.00 0.00 -0.00 -22747.10 0.00 0.00 0.00 -22747.10 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 = -330.1105335122 Ry enthalpy new = -330.1137085581 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0194908160 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 475.92853 a.u.^3 ( 70.52533 Ang^3 ) CELL_PARAMETERS (angstrom) 4.131569318 0.000000000 0.000000000 0.000000000 4.131569318 0.000000000 0.000000000 0.000000000 4.131569318 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.065784659 2.065784659 2.065784659 O 2.065784659 2.065784659 0.000000000 O 2.065784659 -0.000000000 2.065784659 O 0.000000000 2.065784659 2.065784659 Writing output data file aiida.save Check: negative starting charge= -0.095821 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.095879 negative rho (up, down): 8.688E-02 0.000E+00 extrapolated charge 41.44950, renormalised to 42.00000 total cpu time spent up to now is 339.8 secs per-process dynamical memory: 91.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 negative rho (up, down): 8.900E-02 0.000E+00 total cpu time spent up to now is 348.4 secs total energy = -330.08386056 Ry Harris-Foulkes estimate = -331.15147121 Ry estimated scf accuracy < 0.02190907 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.5 negative rho (up, down): 8.865E-02 0.000E+00 total cpu time spent up to now is 356.7 secs total energy = -330.10819436 Ry Harris-Foulkes estimate = -330.13926501 Ry estimated scf accuracy < 0.09070759 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.0 negative rho (up, down): 8.845E-02 0.000E+00 total cpu time spent up to now is 364.6 secs total energy = -330.11501782 Ry Harris-Foulkes estimate = -330.11690171 Ry estimated scf accuracy < 0.00822699 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.1 negative rho (up, down): 8.826E-02 0.000E+00 total cpu time spent up to now is 372.3 secs total energy = -330.11419403 Ry Harris-Foulkes estimate = -330.11525320 Ry estimated scf accuracy < 0.00409973 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 2.4 negative rho (up, down): 8.818E-02 0.000E+00 total cpu time spent up to now is 380.1 secs total energy = -330.11413624 Ry Harris-Foulkes estimate = -330.11440248 Ry estimated scf accuracy < 0.00110563 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 1.9 negative rho (up, down): 8.809E-02 0.000E+00 total cpu time spent up to now is 387.9 secs total energy = -330.11399210 Ry Harris-Foulkes estimate = -330.11417627 Ry estimated scf accuracy < 0.00039828 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 2.4 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 395.7 secs total energy = -330.11406023 Ry Harris-Foulkes estimate = -330.11405956 Ry estimated scf accuracy < 0.00000275 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.6 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 403.7 secs total energy = -330.11405968 Ry Harris-Foulkes estimate = -330.11406119 Ry estimated scf accuracy < 0.00000549 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.0 negative rho (up, down): 8.810E-02 0.000E+00 total cpu time spent up to now is 411.4 secs total energy = -330.11405922 Ry Harris-Foulkes estimate = -330.11405993 Ry estimated scf accuracy < 0.00000145 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 2.2 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 419.3 secs total energy = -330.11405950 Ry Harris-Foulkes estimate = -330.11405950 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 3.7 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 427.4 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 7.6E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 2.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 435.2 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-13, avg # of iterations = 1.1 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 442.9 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 8.2E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 2.1 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 450.7 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 2.1E-11 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 458.4 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 4.0E-12 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 466.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -14.7789 -10.5237 -10.5237 -9.7341 -9.7341 -9.7341 -7.5315 -4.6122 -4.6122 -0.0123 -0.0123 -0.0123 5.4938 5.4938 5.4938 9.0052 9.0052 9.0052 9.5621 9.5621 9.5621 10.8189 14.9186 14.9186 17.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0737 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3887 PWs) bands (ev): -14.7590 -10.5227 -10.4540 -9.7388 -9.7388 -9.7339 -7.4867 -4.9705 -4.6057 0.0406 0.0406 0.1002 5.4333 5.4611 5.4611 8.8065 8.9091 8.9233 8.9233 9.4676 9.4676 11.8945 15.3601 15.3787 17.4000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3378 ( 3896 PWs) bands (ev): -14.7185 -10.5208 -10.3116 -9.7482 -9.7482 -9.7336 -7.2880 -5.7544 -4.5928 0.1516 0.1516 0.2739 5.3719 5.3719 5.3991 8.1431 8.4594 8.8435 8.8435 9.2430 9.2430 13.7385 16.2776 16.4394 17.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5067 ( 3868 PWs) bands (ev): -14.6979 -10.5198 -10.2397 -9.7529 -9.7529 -9.7334 -7.0073 -6.3116 -4.5863 0.2100 0.2100 0.3411 5.3147 5.3147 5.4247 7.8178 8.3045 8.8978 8.8978 9.0585 9.0585 14.8750 16.7840 17.0717 17.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3888 PWs) bands (ev): -14.7405 -10.4887 -10.4139 -9.7430 -9.7388 -9.7383 -7.4384 -5.1167 -4.7875 0.0316 0.0881 0.1952 4.6926 5.4608 6.2579 8.4285 8.5600 8.8274 9.0386 9.3574 9.6289 12.5318 15.6580 15.8310 17.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3900 PWs) bands (ev): -14.7029 -10.4751 -10.2745 -9.7512 -9.7478 -9.7380 -7.2343 -5.7990 -4.8397 0.0842 0.1872 0.2667 4.2684 5.4404 6.7789 7.8641 8.3936 8.7175 9.0200 9.0993 9.5259 14.0759 16.4320 16.8830 17.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5067 ( 3892 PWs) bands (ev): -14.6839 -10.4727 -10.1986 -9.7553 -9.7524 -9.7378 -6.9382 -6.3512 -4.8376 0.1480 0.2389 0.2444 4.1575 5.4188 6.9164 7.6371 8.4033 8.7796 8.8741 9.0318 9.3519 15.1594 16.9660 17.4922 18.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3890 PWs) bands (ev): -14.6714 -10.4243 -10.1502 -9.7571 -9.7472 -9.7467 -7.0329 -6.0292 -5.2850 0.0198 0.1700 0.2605 3.6430 5.5812 7.4474 7.9522 8.4871 8.5098 8.7872 9.2335 9.7883 15.0994 16.8572 18.0188 18.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5067 ( 3902 PWs) bands (ev): -14.6554 -10.4120 -10.0697 -9.7600 -9.7514 -9.7466 -6.7204 -6.4316 -5.4324 0.0370 0.0682 0.2984 3.4563 5.6527 7.2755 8.3046 8.5163 8.5290 8.7541 9.2701 9.7928 16.0187 17.3902 17.6867 18.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5067-0.5067 ( 3900 PWs) bands (ev): -14.6410 -10.3946 -9.9847 -9.7623 -9.7509 -9.7509 -6.4723 -6.4723 -5.8757 -0.0126 -0.0126 0.3290 3.2334 5.7875 7.1182 8.3662 8.3662 8.9310 8.9310 9.3205 9.9923 16.6932 17.7706 18.0665 18.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3881 PWs) bands (ev): -14.7232 -10.4128 -10.4128 -9.7432 -9.7432 -9.7421 -7.3881 -5.1008 -5.1008 0.0335 0.0335 0.2994 4.0485 6.2500 6.2500 8.0975 8.5377 8.5377 9.2448 9.5465 9.5465 13.0024 16.0184 16.0184 17.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3875 PWs) bands (ev): -14.6881 -10.4107 -10.2548 -9.7530 -9.7497 -9.7425 -7.1822 -5.8168 -5.0685 0.0361 0.0604 0.3264 3.5306 6.2213 7.0627 7.7412 8.3415 8.5441 9.2255 9.4318 9.4532 14.3220 16.6471 16.9199 18.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5067 ( 3906 PWs) bands (ev): -14.6703 -10.4096 -10.1728 -9.7579 -9.7533 -9.7425 -6.8752 -6.3728 -5.0522 0.0367 0.1451 0.2477 3.3838 6.2015 7.3126 7.6350 8.3110 8.7715 9.1246 9.1274 9.4025 15.3484 17.2151 17.2710 18.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3876 PWs) bands (ev): -14.6581 -10.3369 -10.1494 -9.7591 -9.7521 -9.7505 -6.9878 -6.0024 -5.4747 -0.0555 -0.0218 0.2581 2.8659 6.6401 7.5752 8.0054 8.3765 8.4523 9.2206 9.4284 9.7641 15.1394 16.9230 17.3760 17.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5067 ( 3884 PWs) bands (ev): -14.6430 -10.3237 -10.0669 -9.7627 -9.7553 -9.7519 -6.6772 -6.4180 -5.5729 -0.0857 -0.0360 0.1768 2.6531 6.7367 7.5293 8.3043 8.4165 8.7165 9.1351 9.3557 9.8047 15.9275 17.1391 17.2632 17.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5067-0.5067 ( 3876 PWs) bands (ev): -14.6292 -10.3019 -9.9846 -9.7649 -9.7565 -9.7565 -6.4416 -6.4416 -5.9801 -0.1185 -0.1185 0.1182 2.4058 6.9236 7.4921 8.4122 8.4122 9.1780 9.1780 9.3246 10.0068 16.3367 17.0797 17.0797 18.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3884 PWs) bands (ev): -14.6314 -10.1478 -10.1478 -9.7627 -9.7627 -9.7576 -6.8263 -5.9474 -5.9474 -0.2053 -0.2053 0.0664 2.0540 7.8382 8.1132 8.1132 8.4308 8.4308 9.6676 9.6676 9.7654 15.3317 16.6140 16.6140 18.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5067 ( 3892 PWs) bands (ev): -14.6179 -10.1471 -10.0448 -9.7680 -9.7633 -9.7624 -6.5497 -6.3914 -5.9192 -0.2798 -0.2327 -0.0862 1.7732 7.9934 8.1663 8.4259 8.4503 8.9586 9.6223 9.6417 9.8785 15.6557 16.1742 16.3353 18.3003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5067-0.5067 ( 3876 PWs) bands (ev): -14.6052 -10.0979 -9.9843 -9.7704 -9.7676 -9.7676 -6.3784 -6.3784 -6.2140 -0.3248 -0.3248 -0.2564 1.4595 8.2046 8.5031 8.5031 8.5759 9.3328 9.7302 9.7302 10.0360 15.6002 15.7750 15.7750 18.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.0000 0.0000 0.0000 0.0000 k =-0.5067-0.5067-0.5067 ( 3912 PWs) bands (ev): -14.5931 -9.9842 -9.9842 -9.7731 -9.7731 -9.7731 -6.3460 -6.3460 -6.3460 -0.4256 -0.4256 -0.4256 1.1170 8.5487 8.5487 8.5487 9.3369 9.3369 10.0507 10.0507 10.0507 15.2056 15.2056 15.2056 18.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5400 ev ! total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 4.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.79125022 Ry hartree contribution = 72.22859492 Ry xc contribution = -96.80786848 Ry ewald contribution = -224.74348785 Ry smearing contrib. (-TS) = -0.00004788 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.811E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.811E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 1.77 0.00001200 0.00000000 0.00000000 1.77 0.00 0.00 0.00000000 0.00001200 0.00000000 0.00 1.77 0.00 0.00000000 0.00000000 0.00001200 0.00 0.00 1.77 kinetic stress (kbar) 16319.54 0.00 0.00 0.00 16319.54 0.00 0.00 0.00 16319.54 local stress (kbar) 1409.72 -0.00 -0.00 -0.00 1409.72 0.00 -0.00 0.00 1409.72 nonloc. stress (kbar) 3970.73 0.00 0.00 0.00 3970.73 0.00 0.00 0.00 3970.73 hartree stress (kbar) 7441.73 0.00 0.00 0.00 7441.73 0.00 0.00 0.00 7441.73 exc-cor stress (kbar) 9561.96 -0.00 -0.00 -0.00 9561.96 -0.00 -0.00 -0.00 9561.96 corecor stress (kbar) -15546.54 0.00 -0.00 0.00 -15546.54 0.00 -0.00 0.00 -15546.54 ewald stress (kbar) -23155.37 -0.00 0.00 -0.00 -23155.37 0.00 0.00 0.00 -23155.37 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -330.1137085581 Ry enthalpy new = -330.1140595051 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0017545509 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 -0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 Writing output data file aiida.save Check: negative starting charge= -0.095879 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.095874 negative rho (up, down): 8.824E-02 0.000E+00 extrapolated charge 42.04941, renormalised to 42.00000 total cpu time spent up to now is 535.5 secs per-process dynamical memory: 91.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 negative rho (up, down): 8.804E-02 0.000E+00 total cpu time spent up to now is 543.6 secs total energy = -330.11380754 Ry Harris-Foulkes estimate = -330.02108667 Ry estimated scf accuracy < 0.00018469 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 3.9 negative rho (up, down): 8.807E-02 0.000E+00 total cpu time spent up to now is 551.8 secs total energy = -330.11401752 Ry Harris-Foulkes estimate = -330.11427531 Ry estimated scf accuracy < 0.00074743 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.6 negative rho (up, down): 8.809E-02 0.000E+00 total cpu time spent up to now is 559.6 secs total energy = -330.11407125 Ry Harris-Foulkes estimate = -330.11408769 Ry estimated scf accuracy < 0.00007221 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 567.3 secs total energy = -330.11406491 Ry Harris-Foulkes estimate = -330.11407333 Ry estimated scf accuracy < 0.00003614 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 1.8 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 575.1 secs total energy = -330.11406399 Ry Harris-Foulkes estimate = -330.11406650 Ry estimated scf accuracy < 0.00001167 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 582.7 secs total energy = -330.11406203 Ry Harris-Foulkes estimate = -330.11406431 Ry estimated scf accuracy < 0.00000499 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 590.5 secs total energy = -330.11406286 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.6 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 598.4 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406287 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 606.2 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 2.2 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 614.0 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 3.2E-11 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 622.1 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 1.5E-11 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): 8.813E-02 0.000E+00 total cpu time spent up to now is 629.7 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 3.1E-12 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 637.4 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 1.2E-12 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 645.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5433 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4795 5.4795 5.4795 8.9901 8.9901 8.9901 9.5447 9.5447 9.5447 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1688 ( 3887 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0207 0.0207 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3377 ( 3896 PWs) bands (ev): -14.7394 -10.5379 -10.3294 -9.7691 -9.7691 -9.7545 -7.2999 -5.7703 -4.6129 0.1311 0.1311 0.2524 5.3588 5.3588 5.3813 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5065 ( 3868 PWs) bands (ev): -14.7190 -10.5369 -10.2577 -9.7737 -9.7737 -9.7543 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3021 5.3021 5.4055 7.8025 8.2909 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.1688 ( 3888 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7597 -9.7592 -7.4500 -5.1347 -4.8068 0.0115 0.0680 0.1744 4.6780 5.4470 6.2424 8.4114 8.5453 8.8124 9.0233 9.3404 9.6112 12.5016 15.6386 15.8113 17.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.3377 ( 3900 PWs) bands (ev): -14.7240 -10.4923 -10.2926 -9.7721 -9.7687 -9.7590 -7.2461 -5.8147 -4.8588 0.0638 0.1665 0.2454 4.2531 5.4272 6.7624 7.8485 8.3789 8.7025 9.0045 9.0829 9.5086 14.0450 16.4112 16.8613 17.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688-0.5065 ( 3892 PWs) bands (ev): -14.7050 -10.4899 -10.2169 -9.7761 -9.7732 -9.7587 -6.9510 -6.3648 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8996 7.6223 8.3884 8.7644 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3890 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0005 0.1491 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5065 ( 3902 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7808 -9.7723 -9.7674 -6.7333 -6.4448 -5.4494 0.0167 0.0476 0.2771 3.4402 5.6394 7.2614 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9869 17.3677 17.6628 18.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5065-0.5065 ( 3900 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4853 -6.4853 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7739 7.1044 8.3517 8.3517 8.9138 8.9138 9.3010 9.9754 16.6646 17.7478 18.0379 18.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.1688 ( 3881 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0134 0.0134 0.2781 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2292 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.3377 ( 3875 PWs) bands (ev): -14.7092 -10.4282 -10.2730 -9.7738 -9.7706 -9.7635 -7.1941 -5.8324 -5.0868 0.0160 0.0401 0.3048 3.5165 6.2066 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688-0.5065 ( 3906 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8880 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2468 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377 0.3377 ( 3876 PWs) bands (ev): -14.6794 -10.3547 -10.1681 -9.7799 -9.7729 -9.7714 -6.9999 -6.0172 -5.4915 -0.0754 -0.0417 0.2368 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377-0.5065 ( 3884 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6901 -6.4312 -5.5894 -0.1054 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3386 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1688-0.5065-0.5065 ( 3876 PWs) bands (ev): -14.6506 -10.3198 -10.0043 -9.7857 -9.7774 -9.7774 -6.4547 -6.4547 -5.9955 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0542 17.0542 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3884 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7784 -6.8385 -5.9625 -5.9625 -0.2245 -0.2245 0.0460 2.0412 7.8225 8.0954 8.0954 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5065 ( 3892 PWs) bands (ev): -14.6394 -10.1658 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2518 -0.1059 1.7606 7.9770 8.1486 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5065-0.5065 ( 3876 PWs) bands (ev): -14.6269 -10.1169 -10.0040 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2282 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5766 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5065-0.5065-0.5065 ( 3912 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5304 8.5304 8.5304 9.3173 9.3173 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5175 ev ! total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 1.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92090325 Ry hartree contribution = 72.26339059 Ry xc contribution = -96.80335015 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005166 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.813E-02 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.813E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.05 -0.00000033 0.00000000 0.00000000 -0.05 0.00 0.00 0.00000000 -0.00000033 0.00000000 0.00 -0.05 0.00 0.00000000 0.00000000 -0.00000033 0.00 0.00 -0.05 kinetic stress (kbar) 16297.89 0.00 0.00 0.00 16297.89 0.00 0.00 0.00 16297.89 local stress (kbar) 1395.03 -0.00 -0.00 -0.00 1395.03 -0.00 -0.00 -0.00 1395.03 nonloc. stress (kbar) 3965.79 0.00 0.00 0.00 3965.79 0.00 0.00 0.00 3965.79 hartree stress (kbar) 7436.34 0.00 0.00 0.00 7436.34 0.00 0.00 0.00 7436.34 exc-cor stress (kbar) 9550.80 -0.00 -0.00 -0.00 9550.80 -0.00 -0.00 -0.00 9550.80 corecor stress (kbar) -15527.73 -0.00 -0.00 -0.00 -15527.73 -0.00 -0.00 -0.00 -15527.73 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -330.1140628479 Ry Begin final coordinates new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 -0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 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 2917 1177 349 118265 29855 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.9129 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.912880 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) = ( 0.987084 0.000000 0.000000 ) a(2) = ( 0.000000 0.987084 0.000000 ) a(3) = ( 0.000000 0.000000 0.987084 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013085 0.000000 0.000000 ) b(2) = ( 0.000000 1.013085 0.000000 ) b(3) = ( 0.000000 0.000000 1.013085 ) PseudoPot. # 1 for Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn tau( 2) = ( 0.4935418 0.4935418 0.4935418 ) 3 O tau( 3) = ( 0.4935418 0.4935418 0.0000000 ) 4 O tau( 4) = ( 0.4935418 -0.0000000 0.4935418 ) 5 O tau( 5) = ( 0.0000000 0.4935418 0.4935418 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 0.1688476), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3376951), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5065427), wk = 0.0277778 k( 5) = ( 0.0000000 0.1688476 0.1688476), wk = 0.1111111 k( 6) = ( 0.0000000 0.1688476 0.3376951), wk = 0.2222222 k( 7) = ( 0.0000000 0.1688476 -0.5065427), wk = 0.1111111 k( 8) = ( 0.0000000 0.3376951 0.3376951), wk = 0.1111111 k( 9) = ( 0.0000000 0.3376951 -0.5065427), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5065427 -0.5065427), wk = 0.0277778 k( 11) = ( 0.1688476 0.1688476 0.1688476), wk = 0.0740741 k( 12) = ( 0.1688476 0.1688476 0.3376951), wk = 0.2222222 k( 13) = ( 0.1688476 0.1688476 -0.5065427), wk = 0.1111111 k( 14) = ( 0.1688476 0.3376951 0.3376951), wk = 0.2222222 k( 15) = ( 0.1688476 0.3376951 -0.5065427), wk = 0.2222222 k( 16) = ( 0.1688476 -0.5065427 -0.5065427), wk = 0.0555556 k( 17) = ( 0.3376951 0.3376951 0.3376951), wk = 0.0740741 k( 18) = ( 0.3376951 0.3376951 -0.5065427), wk = 0.1111111 k( 19) = ( 0.3376951 -0.5065427 -0.5065427), wk = 0.0555556 k( 20) = ( -0.5065427 -0.5065427 -0.5065427), 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.095860 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.823E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 704.1 secs per-process dynamical memory: 96.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.6 negative rho (up, down): 8.967E-02 0.000E+00 total cpu time spent up to now is 712.9 secs total energy = -329.65335307 Ry Harris-Foulkes estimate = -330.46294911 Ry estimated scf accuracy < 1.00525017 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 negative rho (up, down): 8.826E-02 0.000E+00 total cpu time spent up to now is 720.5 secs total energy = -329.82412463 Ry Harris-Foulkes estimate = -330.45771584 Ry estimated scf accuracy < 1.34815164 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.4 negative rho (up, down): 8.802E-02 0.000E+00 total cpu time spent up to now is 728.0 secs total energy = -330.10933680 Ry Harris-Foulkes estimate = -330.11681816 Ry estimated scf accuracy < 0.01707712 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 3.0 negative rho (up, down): 8.803E-02 0.000E+00 total cpu time spent up to now is 735.6 secs total energy = -330.11387640 Ry Harris-Foulkes estimate = -330.11407647 Ry estimated scf accuracy < 0.00068710 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.3 negative rho (up, down): 8.814E-02 0.000E+00 total cpu time spent up to now is 743.3 secs total energy = -330.11398052 Ry Harris-Foulkes estimate = -330.11399072 Ry estimated scf accuracy < 0.00001739 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.2 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 750.8 secs total energy = -330.11398525 Ry Harris-Foulkes estimate = -330.11398510 Ry estimated scf accuracy < 0.00000069 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 758.2 secs total energy = -330.11398534 Ry Harris-Foulkes estimate = -330.11398534 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 765.7 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-12, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 773.2 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-13, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 780.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.4273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1688 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3377 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5065 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.1688 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.3377 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688-0.5065 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5065 ( 3742 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5065-0.5065 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.1688 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.3377 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688-0.5065 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377 0.3377 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377-0.5065 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1688-0.5065-0.5065 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5065 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5065-0.5065 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5065-0.5065-0.5065 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 4.8E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92077028 Ry hartree contribution = 72.26329634 Ry xc contribution = -96.80331137 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.812E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.812E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000213 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000213 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000213 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 -0.00 -0.00 -0.00 1395.08 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 -0.00 -0.00 -0.00 9550.81 -0.00 -0.00 -0.00 9550.81 corecor stress (kbar) -15527.75 -0.00 -0.00 -0.00 -15527.75 0.00 0.00 0.00 -15527.75 ewald stress (kbar) -23118.16 0.00 0.00 0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 : 22.75s CPU 23.01s WALL ( 2 calls) electrons : 488.14s CPU 496.01s WALL ( 5 calls) update_pot : 38.88s CPU 39.16s WALL ( 3 calls) forces : 70.62s CPU 71.11s WALL ( 5 calls) stress : 165.89s CPU 167.65s WALL ( 5 calls) Called by init_run: wfcinit : 0.73s CPU 0.74s WALL ( 2 calls) potinit : 2.97s CPU 3.02s WALL ( 2 calls) Called by electrons: c_bands : 54.15s CPU 55.18s WALL ( 63 calls) sum_band : 193.28s CPU 196.31s WALL ( 63 calls) v_of_rho : 14.04s CPU 14.82s WALL ( 68 calls) v_h : 0.89s CPU 0.95s WALL ( 68 calls) v_xc : 14.87s CPU 15.68s WALL ( 78 calls) newd : 241.30s CPU 244.05s WALL ( 68 calls) mix_rho : 2.26s CPU 2.28s WALL ( 63 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.63s WALL ( 414 calls) cegterg : 46.61s CPU 47.37s WALL ( 189 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.02s WALL ( 189 calls) addusdens : 177.56s CPU 180.38s WALL ( 63 calls) Called by *egterg: h_psi : 38.03s CPU 38.23s WALL ( 634 calls) s_psi : 2.33s CPU 2.33s WALL ( 634 calls) g_psi : 0.27s CPU 0.32s WALL ( 439 calls) cdiaghg : 0.66s CPU 0.70s WALL ( 619 calls) cegterg:over : 1.83s CPU 1.87s WALL ( 439 calls) cegterg:upda : 1.48s CPU 1.40s WALL ( 439 calls) cegterg:last : 0.76s CPU 0.78s WALL ( 198 calls) Called by h_psi: h_psi:vloc : 33.43s CPU 33.55s WALL ( 634 calls) h_psi:vnl : 4.37s CPU 4.46s WALL ( 634 calls) add_vuspsi : 2.31s CPU 2.33s WALL ( 634 calls) General routines calbec : 2.99s CPU 3.04s WALL ( 853 calls) fft : 9.12s CPU 9.45s WALL ( 1196 calls) ffts : 0.18s CPU 0.18s WALL ( 131 calls) fftw : 33.25s CPU 33.04s WALL ( 29577 calls) interpolate : 1.33s CPU 1.42s WALL ( 131 calls) Parallel routines fft_scatter : 6.32s CPU 6.40s WALL ( 30904 calls) PWSCF : 13m17.77s CPU 13m32.90s WALL This run was terminated on: 19: 5:45 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915758 resources: utime ~6424s, stime ~60s, Rss ~274816, inblocks ~274417, outblocks ~207024 ; . 9 0/data-file.xml 1fca8abaa4bd004213337b40604b95f9 f7f62aea7de9981610210b83201d90f8dcc646c5 ? output ;
T T F F None free 7.912879734856988E+000 7.912879734856988E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143411986E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143411986E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143411986E+000 1.013085373883022E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013085373883022E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013085373883022E+000 5 3 Ba 1.373270000000000E+002 ba_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_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 3779 F 118265 29855 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 34 25 4.200000000000000E+001 3.865091322357217E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.688475623138370E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.376951246276741E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.065426869415113E-001 2.777777777777777E-002 0.000000000000000E+000 1.688475623138370E-001 1.688475623138370E-001 1.111111111111111E-001 0.000000000000000E+000 1.688475623138370E-001 3.376951246276741E-001 2.222222222222222E-001 0.000000000000000E+000 1.688475623138370E-001 -5.065426869415113E-001 1.111111111111111E-001 0.000000000000000E+000 3.376951246276741E-001 3.376951246276741E-001 1.111111111111111E-001 0.000000000000000E+000 3.376951246276741E-001 -5.065426869415113E-001 1.111111111111111E-001 0.000000000000000E+000 -5.065426869415113E-001 -5.065426869415113E-001 2.777777777777777E-002 1.688475623138370E-001 1.688475623138370E-001 1.688475623138370E-001 7.407407407407406E-002 1.688475623138370E-001 1.688475623138370E-001 3.376951246276741E-001 2.222222222222222E-001 1.688475623138370E-001 1.688475623138370E-001 -5.065426869415113E-001 1.111111111111111E-001 1.688475623138370E-001 3.376951246276741E-001 3.376951246276741E-001 2.222222222222222E-001 1.688475623138370E-001 3.376951246276741E-001 -5.065426869415113E-001 2.222222222222222E-001 1.688475623138370E-001 -5.065426869415113E-001 -5.065426869415113E-001 5.555555555555554E-002 3.376951246276741E-001 3.376951246276741E-001 3.376951246276741E-001 7.407407407407406E-002 3.376951246276741E-001 3.376951246276741E-001 -5.065426869415113E-001 1.111111111111111E-001 3.376951246276741E-001 -5.065426869415113E-001 -5.065426869415113E-001 5.555555555555554E-002 -5.065426869415113E-001 -5.065426869415113E-001 -5.065426869415113E-001 9.259259259259257E-003 3779 3743 3779 3731 3764 3743 3735 3732 3744 3742 3724 3713 3737 3746 3742 3732 3748 3734 3726 3736 3648
; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json 87129d5566798b6205adff4d43736dd5 f25a55d38a9f591269f0a16189ebbda14f39b4a1 ? 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/d7/58/a28b-cc0c-49b5-b02f-d1eb1354aaf5/path/ba_pbesol_v1.uspp.F.UPF", "./pseudo/ba_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_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": "4d90a0c0-e38a-420a-aa14-91b5f34bd49f"}' . 13 1/.aiida/job_tmpl.json 185a10bc96424337f38ab25511f46e76 e7bf75d6df0376f331e3a66d47b313b002f8afc5 ? 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-35435", "stdin_name": null}' . 14 1/_aiidasubmit.sh baf7763e48a0d57035f7a3375864de43 cd3b5871767b5de8ed832907467849a3960ed317 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35435" #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 ff37ff67175e8c8b7f03d11429c5f543 2b381c908924c54740540102815ce979ef42c1ef ? 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 Ba 137.327 ba_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Sn 2.0666153702 2.0666153702 2.0666153702 O 2.0666153702 2.0666153702 0.0000000000 O 2.0666153702 -0.0000000000 2.0666153702 O 0.0000000000 2.0666153702 2.0666153702 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out db95037cd3bb094e68a4a30faffdab0d 98da12ec6ec87cb2f2636c8ecbd0e835e0546384 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 7:55 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 2917 1177 349 118265 29855 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.90 Mb ( 118265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.095860 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.823E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 83.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 9.044E-02 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -329.60943307 Ry Harris-Foulkes estimate = -330.45357833 Ry estimated scf accuracy < 1.04723457 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.0 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 31.7 secs total energy = -329.80479354 Ry Harris-Foulkes estimate = -330.48726280 Ry estimated scf accuracy < 1.46574918 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.3 negative rho (up, down): 8.816E-02 0.000E+00 total cpu time spent up to now is 39.2 secs total energy = -330.10905144 Ry Harris-Foulkes estimate = -330.11659068 Ry estimated scf accuracy < 0.01660066 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 3.5 negative rho (up, down): 8.802E-02 0.000E+00 total cpu time spent up to now is 46.9 secs total energy = -330.11388370 Ry Harris-Foulkes estimate = -330.11406459 Ry estimated scf accuracy < 0.00070652 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.9 negative rho (up, down): 8.814E-02 0.000E+00 total cpu time spent up to now is 54.6 secs total energy = -330.11397989 Ry Harris-Foulkes estimate = -330.11399219 Ry estimated scf accuracy < 0.00001951 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 2.3 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 62.1 secs total energy = -330.11398524 Ry Harris-Foulkes estimate = -330.11398513 Ry estimated scf accuracy < 0.00000103 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 69.5 secs total energy = -330.11398533 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 77.0 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-12, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 84.5 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-13, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 92.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0208 0.0208 0.0798 5.4179 5.4472 5.4472 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7395 -10.5379 -10.3294 -9.7691 -9.7691 -9.7545 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1491 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6625 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3547 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92076888 Ry hartree contribution = 72.26329509 Ry xc contribution = -96.80331151 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.812E-02 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.812E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000214 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000214 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000214 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 -0.00 -0.00 -0.00 1395.08 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 -0.00 0.00 7436.33 -0.00 -0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 0.00 -0.00 0.00 -15527.75 -0.00 -0.00 -0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 = -330.1139853489 Ry Begin final coordinates new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 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 2917 1177 349 118265 29855 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.095860 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.823E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 149.0 secs per-process dynamical memory: 96.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.2 negative rho (up, down): 8.967E-02 0.000E+00 total cpu time spent up to now is 157.8 secs total energy = -329.65336231 Ry Harris-Foulkes estimate = -330.46294911 Ry estimated scf accuracy < 1.00523945 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 negative rho (up, down): 8.827E-02 0.000E+00 total cpu time spent up to now is 165.4 secs total energy = -329.82411012 Ry Harris-Foulkes estimate = -330.45773423 Ry estimated scf accuracy < 1.34826979 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.4 negative rho (up, down): 8.802E-02 0.000E+00 total cpu time spent up to now is 172.9 secs total energy = -330.10933188 Ry Harris-Foulkes estimate = -330.11681031 Ry estimated scf accuracy < 0.01708087 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 3.0 negative rho (up, down): 8.803E-02 0.000E+00 total cpu time spent up to now is 180.5 secs total energy = -330.11387632 Ry Harris-Foulkes estimate = -330.11407706 Ry estimated scf accuracy < 0.00068834 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.2 negative rho (up, down): 8.814E-02 0.000E+00 total cpu time spent up to now is 188.2 secs total energy = -330.11398049 Ry Harris-Foulkes estimate = -330.11399081 Ry estimated scf accuracy < 0.00001766 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.2 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 195.7 secs total energy = -330.11398526 Ry Harris-Foulkes estimate = -330.11398509 Ry estimated scf accuracy < 0.00000068 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 203.1 secs total energy = -330.11398534 Ry Harris-Foulkes estimate = -330.11398534 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 210.6 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-12, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 218.1 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-13, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 225.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 5.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92077000 Ry hartree contribution = 72.26329599 Ry xc contribution = -96.80331130 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.812E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.812E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000213 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000213 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000213 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 0.00 -0.00 0.00 1395.08 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 0.00 -0.00 0.00 -15527.75 -0.00 -0.00 -0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 : 22.21s CPU 22.45s WALL ( 2 calls) electrons : 149.92s CPU 152.05s WALL ( 2 calls) forces : 21.93s CPU 22.08s WALL ( 2 calls) stress : 56.79s CPU 57.45s WALL ( 2 calls) Called by init_run: wfcinit : 0.73s CPU 0.75s WALL ( 2 calls) potinit : 2.88s CPU 2.93s WALL ( 2 calls) Called by electrons: c_bands : 18.17s CPU 18.33s WALL ( 20 calls) sum_band : 58.40s CPU 59.23s WALL ( 20 calls) v_of_rho : 4.64s CPU 4.76s WALL ( 22 calls) v_h : 0.34s CPU 0.32s WALL ( 22 calls) v_xc : 4.99s CPU 5.15s WALL ( 26 calls) newd : 74.64s CPU 75.60s WALL ( 22 calls) mix_rho : 0.67s CPU 0.67s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.54s WALL ( 138 calls) cegterg : 15.77s CPU 15.90s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 60 calls) addusdens : 53.35s CPU 54.14s WALL ( 20 calls) Called by *egterg: h_psi : 13.19s CPU 13.28s WALL ( 232 calls) s_psi : 0.77s CPU 0.77s WALL ( 232 calls) g_psi : 0.10s CPU 0.11s WALL ( 166 calls) cdiaghg : 0.25s CPU 0.27s WALL ( 226 calls) cegterg:over : 0.66s CPU 0.65s WALL ( 166 calls) cegterg:upda : 0.54s CPU 0.52s WALL ( 166 calls) cegterg:last : 0.25s CPU 0.25s WALL ( 63 calls) Called by h_psi: h_psi:vloc : 11.60s CPU 11.69s WALL ( 232 calls) h_psi:vnl : 1.48s CPU 1.51s WALL ( 232 calls) add_vuspsi : 0.78s CPU 0.80s WALL ( 232 calls) General routines calbec : 0.99s CPU 1.00s WALL ( 304 calls) fft : 2.98s CPU 3.01s WALL ( 394 calls) ffts : 0.06s CPU 0.06s WALL ( 42 calls) fftw : 11.24s CPU 11.34s WALL ( 10108 calls) interpolate : 0.49s CPU 0.50s WALL ( 42 calls) Parallel routines fft_scatter : 2.22s CPU 2.19s WALL ( 10544 calls) PWSCF : 4m11.24s CPU 4m16.17s WALL This run was terminated on: 19:12:11 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915938 resources: utime ~2024s, stime ~18s, Rss ~273720, inblocks ~205442, outblocks ~158023 ; . 19 1/data-file.xml e299cc46a7a5eec6118fe74ae8f8636a be1be64a46864d710fa93cf28de27927da1da9c5 ? output ;
T T F F None free 7.810674143380156E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+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 Ba 1.373270000000000E+002 ba_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_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 3779 F 118265 29855 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 34 25 4.200000000000000E+001 3.865091361368193E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 2.777777777777777E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 7.407407407407406E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 2.222222222222222E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 7.407407407407406E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 9.259259259259257E-003 3779 3743 3779 3731 3764 3743 3735 3732 3744 3742 3724 3713 3737 3746 3742 3732 3748 3734 3726 3736 3648
; . 20 2/ . . ? ? . . 21 2/.aiida/ . . ? input . . 22 2/.aiida/calcinfo.json 2dda52a06e1167a83436b8312f86ec08 819acfd1bc31f44f24d2ffd8a0325c8deae5de45 ? 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/d7/58/a28b-cc0c-49b5-b02f-d1eb1354aaf5/path/ba_pbesol_v1.uspp.F.UPF", "./pseudo/ba_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_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": "84b7d50a-636f-4759-bf6b-76bccea6a79f"}' . 23 2/.aiida/job_tmpl.json 7877b4bdecb1cf2f9c8838fd4d3da9c5 436015c4b12f4457a2b8d169e547c761e9ee94b4 ? 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-35624", "stdin_name": null}' . 24 2/_aiidasubmit.sh 261c945f7bf975a3e73177457a2c69fa 15df71759cb95f97e64e40cb2d346d36c2a4d8f6 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35624" #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 962f1d4cdbbfbc348c33aa9de6b55051 4057c0a236413dfe002fc68758266e7e1cfe7b34 ? 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 Ba 137.327 ba_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Sn 2.0666153702 2.0666153702 2.0666153702 O 2.0666153702 2.0666153702 0.0000000000 O 2.0666153702 0.0000000000 2.0666153702 O 0.0000000000 2.0666153702 2.0666153702 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out e550ba1df552cc59dcff3271ee0b4a99 72f27e68970e18a6feef517d3fc076b5d9fd4859 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19:16:20 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 2917 1177 349 118265 29855 4945 Generating pointlists ... new r_m : 0.2917 (alat units) 2.2782 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.6110 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.6110 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Ba 0.500 O 0.500 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.90 Mb ( 118265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.071915 Check: negative starting charge=(component2): -0.023945 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 7.369E-02 2.454E-02 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 17.7 secs per-process dynamical memory: 108.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 5.315E-02 3.760E-02 Magnetic moment per site: atom: 1 charge: 6.9843 magn: 1.0662 constr: 0.0000 atom: 2 charge: 9.6290 magn: 0.2713 constr: 0.0000 atom: 3 charge: 5.7921 magn: 0.9745 constr: 0.0000 atom: 4 charge: 5.7921 magn: 0.9745 constr: 0.0000 atom: 5 charge: 5.7921 magn: 0.9745 constr: 0.0000 total cpu time spent up to now is 28.0 secs total energy = -329.57645696 Ry Harris-Foulkes estimate = -329.32821298 Ry estimated scf accuracy < 1.46001712 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.75 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 2.7 negative rho (up, down): 4.955E-02 3.944E-02 Magnetic moment per site: atom: 1 charge: 7.0780 magn: 0.6530 constr: 0.0000 atom: 2 charge: 9.7544 magn: 0.1570 constr: 0.0000 atom: 3 charge: 5.5505 magn: 0.6737 constr: 0.0000 atom: 4 charge: 5.5505 magn: 0.6737 constr: 0.0000 atom: 5 charge: 5.5505 magn: 0.6737 constr: 0.0000 total cpu time spent up to now is 38.5 secs total energy = -329.75779375 Ry Harris-Foulkes estimate = -330.27636509 Ry estimated scf accuracy < 1.14411695 Ry total magnetization = 0.13 Bohr mag/cell absolute magnetization = 0.96 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 2.1 negative rho (up, down): 4.479E-02 4.312E-02 Magnetic moment per site: atom: 1 charge: 7.0459 magn: 0.0484 constr: 0.0000 atom: 2 charge: 9.7459 magn: -0.0110 constr: 0.0000 atom: 3 charge: 5.6372 magn: 0.1724 constr: 0.0000 atom: 4 charge: 5.6372 magn: 0.1724 constr: 0.0000 atom: 5 charge: 5.6372 magn: 0.1724 constr: 0.0000 total cpu time spent up to now is 48.7 secs total energy = -330.09073482 Ry Harris-Foulkes estimate = -330.08040392 Ry estimated scf accuracy < 0.11291878 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.67 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.2 negative rho (up, down): 4.394E-02 4.398E-02 Magnetic moment per site: atom: 1 charge: 7.0472 magn: -0.0503 constr: 0.0000 atom: 2 charge: 9.7189 magn: -0.0268 constr: 0.0000 atom: 3 charge: 5.6421 magn: 0.0361 constr: 0.0000 atom: 4 charge: 5.6421 magn: 0.0361 constr: 0.0000 atom: 5 charge: 5.6421 magn: 0.0361 constr: 0.0000 total cpu time spent up to now is 59.0 secs total energy = -330.11212574 Ry Harris-Foulkes estimate = -330.11057026 Ry estimated scf accuracy < 0.00377557 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.28 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 4.2 negative rho (up, down): 4.410E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0505 magn: -0.0042 constr: 0.0000 atom: 2 charge: 9.7213 magn: -0.0003 constr: 0.0000 atom: 3 charge: 5.6388 magn: 0.0019 constr: 0.0000 atom: 4 charge: 5.6388 magn: 0.0019 constr: 0.0000 atom: 5 charge: 5.6388 magn: 0.0019 constr: 0.0000 total cpu time spent up to now is 69.8 secs total energy = -330.11371973 Ry Harris-Foulkes estimate = -330.11333039 Ry estimated scf accuracy < 0.00026882 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 4.0 negative rho (up, down): 4.406E-02 4.404E-02 Magnetic moment per site: atom: 1 charge: 7.0486 magn: -0.0016 constr: 0.0000 atom: 2 charge: 9.7211 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6398 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 80.7 secs total energy = -330.11397789 Ry Harris-Foulkes estimate = -330.11398570 Ry estimated scf accuracy < 0.00001964 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.5 negative rho (up, down): 4.406E-02 4.405E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: -0.0003 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 91.1 secs total energy = -330.11398481 Ry Harris-Foulkes estimate = -330.11398574 Ry estimated scf accuracy < 0.00000298 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 = 7.10E-09, avg # of iterations = 1.9 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0492 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 101.4 secs total energy = -330.11398532 Ry Harris-Foulkes estimate = -330.11398533 Ry estimated scf accuracy < 0.00000007 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 = 1.57E-10, avg # of iterations = 3.0 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 111.9 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 2.3 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 122.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7797 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0207 0.0207 0.0798 5.4179 5.4472 5.4472 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7395 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2524 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2263 9.2263 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3022 5.3022 5.4055 7.8025 8.2909 8.8825 8.8825 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1347 -4.8069 0.0115 0.0680 0.1745 4.6781 5.4470 6.2425 8.4114 8.5453 8.8125 9.0234 9.3404 9.6113 12.5017 15.6386 15.8113 17.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8588 0.0638 0.1665 0.2454 4.2531 5.4273 6.7625 7.8486 8.3789 8.7025 9.0045 9.0830 9.5086 14.0451 16.4112 16.8612 17.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7051 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9510 -6.3648 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6927 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0005 0.1491 0.2394 3.6272 5.5679 7.4329 7.9347 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6768 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7333 -6.4448 -5.4494 0.0167 0.0476 0.2771 3.4402 5.6394 7.2615 8.2871 8.5016 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6625 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4853 -6.4853 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0134 0.0134 0.2781 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7093 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8880 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3863 15.3169 17.1933 17.2468 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7800 -9.7729 -9.7714 -6.9999 -6.0172 -5.4915 -0.0754 -0.0417 0.2368 2.8520 6.6246 7.5604 7.9878 8.3605 8.4369 9.2044 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6901 -6.4312 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7211 7.5145 8.2872 8.4001 8.6997 9.1190 9.3386 9.7881 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9955 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2245 -0.2245 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7490 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6395 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1059 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2282 -0.3435 -0.3435 -0.2753 1.4473 8.1874 8.4854 8.4854 8.5573 9.3133 9.7136 9.7136 10.0189 15.5766 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1054 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7797 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0207 0.0207 0.0798 5.4179 5.4472 5.4472 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7395 -10.5379 -10.3294 -9.7691 -9.7691 -9.7545 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2524 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3021 5.3021 5.4055 7.8025 8.2909 8.8825 8.8825 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8125 9.0234 9.3404 9.6113 12.5017 15.6386 15.8113 17.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8486 8.3789 8.7025 9.0045 9.0830 9.5086 14.0451 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7051 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1491 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6768 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7333 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6625 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0134 0.0134 0.2781 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7093 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3547 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2368 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6901 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3386 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2245 -0.2245 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7490 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6395 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1059 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1054 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5175 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 7.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92075326 Ry hartree contribution = 72.26327869 Ry xc contribution = -96.80331074 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 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): 4.406E-02 4.406E-02 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 4.406E-02 4.406E-02 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000212 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000212 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000212 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.09 -0.00 -0.00 -0.00 1395.09 -0.00 -0.00 -0.00 1395.09 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 -0.00 -0.00 -0.00 -15527.75 0.00 -0.00 0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 = -330.1139853489 Ry Begin final coordinates new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 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 2917 1177 349 118265 29855 4945 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Ba 0.500 O 0.500 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.071915 Check: negative starting charge=(component2): -0.023945 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 7.369E-02 2.454E-02 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 198.8 secs per-process dynamical memory: 101.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.9 negative rho (up, down): 5.278E-02 3.721E-02 Magnetic moment per site: atom: 1 charge: 6.9815 magn: 1.0661 constr: 0.0000 atom: 2 charge: 9.6366 magn: 0.2720 constr: 0.0000 atom: 3 charge: 5.7855 magn: 0.9709 constr: 0.0000 atom: 4 charge: 5.7855 magn: 0.9709 constr: 0.0000 atom: 5 charge: 5.7855 magn: 0.9709 constr: 0.0000 total cpu time spent up to now is 211.4 secs total energy = -329.61260484 Ry Harris-Foulkes estimate = -329.33586999 Ry estimated scf accuracy < 1.42850667 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.71 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.5 negative rho (up, down): 4.932E-02 3.924E-02 Magnetic moment per site: atom: 1 charge: 7.0767 magn: 0.6455 constr: 0.0000 atom: 2 charge: 9.7555 magn: 0.1547 constr: 0.0000 atom: 3 charge: 5.5499 magn: 0.6640 constr: 0.0000 atom: 4 charge: 5.5499 magn: 0.6640 constr: 0.0000 atom: 5 charge: 5.5499 magn: 0.6640 constr: 0.0000 total cpu time spent up to now is 221.9 secs total energy = -329.77786551 Ry Harris-Foulkes estimate = -330.25391487 Ry estimated scf accuracy < 1.05265483 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 0.95 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 2.0 negative rho (up, down): 4.477E-02 4.310E-02 Magnetic moment per site: atom: 1 charge: 7.0481 magn: 0.0428 constr: 0.0000 atom: 2 charge: 9.7431 magn: -0.0125 constr: 0.0000 atom: 3 charge: 5.6378 magn: 0.1663 constr: 0.0000 atom: 4 charge: 5.6378 magn: 0.1663 constr: 0.0000 atom: 5 charge: 5.6378 magn: 0.1663 constr: 0.0000 total cpu time spent up to now is 232.2 secs total energy = -330.09040252 Ry Harris-Foulkes estimate = -330.08297851 Ry estimated scf accuracy < 0.11578278 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.66 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.0 negative rho (up, down): 4.396E-02 4.397E-02 Magnetic moment per site: atom: 1 charge: 7.0474 magn: -0.0490 constr: 0.0000 atom: 2 charge: 9.7186 magn: -0.0261 constr: 0.0000 atom: 3 charge: 5.6424 magn: 0.0351 constr: 0.0000 atom: 4 charge: 5.6424 magn: 0.0351 constr: 0.0000 atom: 5 charge: 5.6424 magn: 0.0351 constr: 0.0000 total cpu time spent up to now is 242.4 secs total energy = -330.11226718 Ry Harris-Foulkes estimate = -330.11064059 Ry estimated scf accuracy < 0.00334212 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-06, avg # of iterations = 4.2 negative rho (up, down): 4.408E-02 4.407E-02 Magnetic moment per site: atom: 1 charge: 7.0503 magn: -0.0053 constr: 0.0000 atom: 2 charge: 9.7216 magn: -0.0008 constr: 0.0000 atom: 3 charge: 5.6386 magn: 0.0021 constr: 0.0000 atom: 4 charge: 5.6386 magn: 0.0021 constr: 0.0000 atom: 5 charge: 5.6386 magn: 0.0021 constr: 0.0000 total cpu time spent up to now is 253.3 secs total energy = -330.11372708 Ry Harris-Foulkes estimate = -330.11337003 Ry estimated scf accuracy < 0.00028784 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 2.9 negative rho (up, down): 4.406E-02 4.404E-02 Magnetic moment per site: atom: 1 charge: 7.0487 magn: -0.0011 constr: 0.0000 atom: 2 charge: 9.7210 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6398 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 263.9 secs total energy = -330.11397508 Ry Harris-Foulkes estimate = -330.11398597 Ry estimated scf accuracy < 0.00002794 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 2.5 negative rho (up, down): 4.406E-02 4.405E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: -0.0003 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 274.3 secs total energy = -330.11398480 Ry Harris-Foulkes estimate = -330.11398593 Ry estimated scf accuracy < 0.00000333 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 = 7.92E-09, avg # of iterations = 2.1 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0492 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 284.6 secs total energy = -330.11398531 Ry Harris-Foulkes estimate = -330.11398534 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.0 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 295.2 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 305.4 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-13, avg # of iterations = 2.5 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: -0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 315.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5016 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1274 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4418 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4295 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4152 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7800 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1274 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4295 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4152 9.4359 14.2911 16.6262 16.8981 18.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6794 -10.3548 -10.1682 -9.7800 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6506 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0954 8.0954 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92077835 Ry hartree contribution = 72.26330635 Ry xc contribution = -96.80331331 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.406E-02 4.406E-02 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 4.406E-02 4.406E-02 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000210 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000210 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000210 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 -0.00 -0.00 -0.00 1395.08 nonloc. stress (kbar) 3965.36 0.00 0.00 0.00 3965.36 0.00 0.00 0.00 3965.36 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 0.00 -0.00 0.00 -15527.75 0.00 -0.00 0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 24.84s CPU 25.14s WALL ( 2 calls) electrons : 219.32s CPU 221.66s WALL ( 2 calls) forces : 31.54s CPU 31.74s WALL ( 2 calls) stress : 83.18s CPU 83.88s WALL ( 2 calls) Called by init_run: wfcinit : 1.25s CPU 1.28s WALL ( 2 calls) potinit : 3.51s CPU 3.58s WALL ( 2 calls) Called by electrons: c_bands : 33.76s CPU 34.00s WALL ( 21 calls) sum_band : 89.71s CPU 90.57s WALL ( 21 calls) v_of_rho : 11.27s CPU 11.40s WALL ( 23 calls) v_h : 0.36s CPU 0.37s WALL ( 23 calls) v_xc : 12.66s CPU 12.82s WALL ( 27 calls) newd : 90.67s CPU 91.65s WALL ( 23 calls) mix_rho : 1.49s CPU 1.49s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.93s WALL ( 240 calls) cegterg : 28.73s CPU 28.89s WALL ( 105 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 105 calls) addusdens : 80.73s CPU 81.56s WALL ( 21 calls) Called by *egterg: h_psi : 23.80s CPU 23.99s WALL ( 418 calls) s_psi : 1.38s CPU 1.39s WALL ( 418 calls) g_psi : 0.18s CPU 0.19s WALL ( 303 calls) cdiaghg : 0.56s CPU 0.51s WALL ( 408 calls) cegterg:over : 1.19s CPU 1.17s WALL ( 303 calls) cegterg:upda : 0.96s CPU 0.95s WALL ( 303 calls) cegterg:last : 0.45s CPU 0.44s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 20.96s CPU 21.13s WALL ( 418 calls) h_psi:vnl : 2.66s CPU 2.70s WALL ( 418 calls) add_vuspsi : 1.41s CPU 1.43s WALL ( 418 calls) General routines calbec : 1.75s CPU 1.78s WALL ( 543 calls) fft : 6.34s CPU 6.34s WALL ( 781 calls) ffts : 0.15s CPU 0.13s WALL ( 88 calls) fftw : 19.96s CPU 19.83s WALL ( 17631 calls) interpolate : 1.05s CPU 1.03s WALL ( 88 calls) Parallel routines fft_scatter : 4.05s CPU 4.10s WALL ( 18500 calls) PWSCF : 5m59.51s CPU 6m 5.57s WALL This run was terminated on: 19:22:25 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915978 resources: utime ~2898s, stime ~18s, Rss ~289320, inblocks ~236163, outblocks ~234919 ; . 29 2/data-file.xml 260a0d9c23859ea6763e654366bec518 f0479e430314475afb0315040e055265dfe4de5b ? output ;
T T F F None free 7.810674143380156E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+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 Ba 1.373270000000000E+002 ba_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 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[0.0, 4.1332307404, 0.0], [0.0, 0.0, 4.1332307404]]}, "2510": {"array= |kpoints": [20, 3], "array|weights": [20], "pbc3": true, "pbc2": true, "pbc= 1": true, "cell": [[4.1332307404, 0.0, 0.0], [0.0, 4.1332307404, 0.0], [0.0= , 0.0, 4.1332307404]]}, "3896": {"array|energy_accuracy": [5], "array|energ= y_xc": [5], "array|lattice_vectors_relax": [4, 3, 3], "array|energy_thresho= ld": [5], "array|energy_one_electron": [5], "array|energy_smearing": [5], "= array|atomic_positions_relax": [4, 5, 3], "array|fermi_energy": [5], "array= |atomic_species_name": [5], "array|forces": [5, 5, 3], "array|scf_iteration= s": [5], "array|energy_ewald": [5], "array|stress": [5, 3, 3], "array|energ= y_hartree": [5], "array|energy": [5], "array|total_force": [5]}, "3895": {"= 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": -4491.4291188823, "rho_cutoff_unit= s": "eV", "energy_hartree": 983.19213305604, "inversion_symmetry": true, "h= as_electric_field": false, "magnetization_angle2": [0.0, 0.0, 0.0], "homo":= 10.5174482044249, "number_of_atomic_wfc": 34, "number_of_bands": 25, "fixe= d_occupations": false, "monkhorst_pack_grid": [6, 6, 6], "energy_ewald_unit= s": "eV", "spin_orbit_domag": false, "wfc_cutoff_units": "eV", "fft_grid": = [64, 64, 64], "fermi_energy": 10.5174482044249, "lsda": false, "wall_time":= " 13m32.90s ", "magnetization_angle1": [0.0, 0.0, 0.0], "pp_check_flag"= : true, "energy_ewald": -3056.5614818403, "ethr": [], "no_time_rev_operatio= ns": false, "energy_accuracy_units": "eV", "smearing_method": true, "number= _of_symmetries": 48, "number_of_species": 3, "number_of_bravais_symmetries"= : 48, "parser_info": "AiiDA QE Parser v0.1", "k_points_units": "2 pi / Angs= trom", "smooth_fft_grid": [40, 40, 40], "homo_units": "eV", "energy_smearin= g_units": "eV", "constraint_mag": 0, "fermi_energy_units": "eV", "warnings"= : [], "do_not_use_time_reversal": false, "rho_cutoff": 8163.41503518, "poin= tgroup_schoenflies": "O_h", "energy_threshold": 6.03e-13, "pointgroup_inter= national": "m-3m", "lda_plus_u_calculation": false, "scf_iterations": 10, "= beta_real_space": false, "charge_density": "./charge-density.dat", "dft_exc= hange_correlation": "SLA PW PSX PSC", "parser_warnings": [], "wall_time= _seconds": 812.9, "number_of_k_points": 20, "has_dipole_correction": false,= "starting_magnetization": [0.0, 0.0, 0.0], "symmetries_units": "crystal", = "volume": 70.6104456052699, "forces_units": "ev / angstrom", "stress": [[-0= .0313333765059608, 0.0, 0.0], [0.0, -0.0313333765059608, 0.0], [0.0, 0.0, -= 0.0313333765059608]], "spin_orbit_calculation": false, "creator_name": "pws= cf", "energy_one_electron_units": "eV", "wfc_cutoff": 816.341503518, "tetra= hedron_method": false, "time_reversal_flag": true, "stress_units": "GPascal= ", "energy_one_electron": -1100.9830546035, "format_name": "qexml", "total_= force_units": "ev / angstrom", "energy_xc": -1317.07601248845, "energy_smea= ring": -0.000703006091446251, "q_real_space": false, "energy_units": "eV", = "total_force": 0.0, "number_of_spin_components": 1, "energy_accuracy": 6.53= 0732028144e-12, "lkpoint_dir": true, "number_of_electrons": 42.0, "energy_x= c_units": "eV", "creator_version": "5.1"}, "897": {"element": "Sn", "md5": = "e841dd51a5be7d8e1b7434cd66fd9901", "filename": "sn_pbesol_v1.uspp.F.UPF"},= "1353": {}, "2286": {"CONTROL": {"calculation": "vc-relax", "restart_mode"= : "from_scratch", "max_seconds": 1710, "wf_collect": true}, "ELECTRONS": {"= diagonalization": "david", "mixing_mode": "plain", "mixing_beta": 0.7, "ele= ctron_maxstep": 50, "conv_thr": 1e-10}, "SYSTEM": {"nspin": 2, "ecutwfc": 6= 0, "occupations": "smearing", "degauss": 0.02, "smearing": "gaussian", "sta= rting_magnetization": [0.5, 0.5, 0.1], "ecutrho": 600}}, "2287": {"retrieve= _list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.= txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"460122\", \= "wallclock_time_seconds\": 350, \"title\": \"aiida-35624\", \"num_machines\= ": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiproc= s\": 8, \"allocated_machines_raw\": \"nid01532\", \"submission_time\": {\"d= ate\": \"2014-10-27T19:16:15.000000\", \"timezone\": null}, \"job_owner\": = \"mounet\", \"detailedJobinfo\": \"Detailed jobinfo obtained with command '= sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize= ,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,Ex= itCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVM= SizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,N= Tasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,S= tate,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsa= ble --jobs=3D460122'\\nReturn Code: 0\\n-----------------------------------= --------------------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|Ave= Pages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|E= lapsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxR= SSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|N= CPUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|Resv= CPU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UI= D|User|UserCPU|\\n8|ch3|1134|||||daint||00:49:20|2960|0:0|00:06:10|19:14:07= |19:22:25|0:0|31143|ch3|460122|aiida-35624||||||||||8|1|nid01532||36541|nor= mal|1|8|00:02:08|00:17:04|1024|19:16:15|COMPLETED|19:14:07|00:00:00|00:00.1= 48|00:30:00|00:01.460|22892|mounet|00:01.312|\\n1|ch3|1134|00:00:00|0|8528K= |77072K|daint||00:06:10|370||00:06:10|19:16:15|19:22:25|0:0|||460122.batch|= batch|8528K|nid01532|0|77072K|nid01532|0|00:00:00|nid01532|0|1|1|nid01532|1= ||||1|INVALID|INVALID||19:16:15|COMPLETED|19:16:15|00:00:00|00:00.148||00:0= 1.460|||00:01.312|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460122\", \"R\", = \"None\", \"daint04\", \"mounet\", \"1\", \"8\", \"nid01532\", \"normal\", = \"30:00\", \"5:50\", \"2014-10-27T19:16:15\", \"aiida-35624\"], \"annotatio= n\": \"None\", \"requested_wallclock_time_seconds\": 1800}", "job_id": "460= 122", "scheduler_state": "DONE", "parser": "quantumespresso.basicpw", "max_= wallclock_seconds": 1800, "jobresource_params": {"num_machines": 1, "num_mp= iprocs_per_machine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir= ": "/scratch/daint/mounet/aiida_run/84/b7/d50a-636f-4759-bf6b-76bccea6a79f"= , "state": "FINISHED", "linkname_retrieved": "retrieved", "custom_scheduler= _commands": "#SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "sch= eduler_lastchecktime": "2014-10-27T18:23:02.527849"}, "4187": {"element": "= O", "md5": "501638753501ef6325af9037351f7734", "filename": "o_pbesol_v1.2.u= spp.F.UPF"}, "78": {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "2275": = {"remote_path": "/scratch/daint/mounet/aiida_run/84/b7/d50a-636f-4759-bf6b-= 76bccea6a79f"}, "39": {"cmdline": ["-nk", "8"]}, "2276": {"remote_path": "/= scratch/daint/mounet/aiida_run/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136"}, "2= 231": {"array|energy_accuracy": [2], "array|energy_xc": [2], "array|lattice= _vectors_relax": [1, 3, 3], "array|energy_threshold": [2], "array|energy_on= e_electron": [2], "array|energy_smearing": [2], "array|atomic_positions_rel= ax": [1, 5, 3], "array|fermi_energy": [2], "array|atomic_species_name": [5]= , "array|forces": [2, 5, 3], "array|scf_iterations": [2], "array|energy_ewa= ld": [2], "array|absolute_magnetization": [2], "array|energy_hartree": [2],= "array|energy": [2], "array|total_magnetization": [2], "array|total_force"= : [2], "array|stress": [2, 3, 3]}, "2230": {"kinds": [{"symbols": ["Ba"], "= weights": [1.0], "mass": 137.327, "name": "Ba"}, {"symbols": ["Sn"], "mass"= : 118.71, "weights": [1.0], "name": "Sn"}, {"symbols": ["O"], "mass": 15.99= 94, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2": true, "pbc1": tr= ue, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name": "Ba"}, {"position"= : [2.0666153702, 2.0666153702, 2.0666153702], "kind_name": "Sn"}, {"positio= n": [2.0666153702, 2.0666153702, 0.0], "kind_name": "O"}, {"position": [2.0= 666153702, 0.0, 2.0666153702], "kind_name": "O"}, {"position": [0.0, 2.0666= 153702, 2.0666153702], "kind_name": "O"}], "cell": [[4.1332307404, 0.0, 0.0= ], [0.0, 4.1332307404, 0.0], [0.0, 0.0, 4.1332307404]]}, "945": {"array|ene= rgy_accuracy": [2], "array|energy_xc": [2], "array|lattice_vectors_relax": = [1, 3, 3], "array|energy_threshold": [2], "array|energy_one_electron": [2],= "array|energy_smearing": [2], "array|atomic_positions_relax": [1, 5, 3], "= array|fermi_energy": [2], "array|atomic_species_name": [5], "array|forces":= [2, 5, 3], "array|scf_iterations": [2], "array|energy_ewald": [2], "array|= stress": [2, 3, 3], "array|energy_hartree": [2], "array|energy": [2], "arra= y|total_force": [2]}, "37": {"retrieve_list": ["aiida.out", "./out/aiida.sa= ve/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "last= _jobinfo": "{\"job_id\": \"460107\", \"wallclock_time_seconds\": 255, \"tit= le\": \"aiida-35435\", \"num_machines\": 1, \"job_state\": \"RUNNING\", \"q= ueue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_raw\": \= "nid03326\", \"submission_time\": {\"date\": \"2014-10-27T19:07:50.000000\"= , \"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\": \"De= tailed jobinfo obtained with command 'sacct --format=3DAllocCPUS,Account,As= socID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,D= erivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS= ,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUN= ode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCP= US,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCPU,Timel= imit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D460107'\\nReturn Code: 0= \\n-------------------------------------------------------------\\nstdout:\= \nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Commen= t|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Grou= p|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMS= izeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|= Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Sus= pended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||dain= t||00:34:56|2096|0:0|00:04:22|19:07:37|19:12:12|0:0|31143|ch3|460107|aiida-= 35435||||||||||8|1|nid03326||36541|normal|1|8|00:00:13|00:01:44|104|19:07:5= 0|COMPLETED|19:07:37|00:00:00|00:00.148|00:30:00|00:01.516|22892|mounet|00:= 01.368|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint||00:04:22|262||00:04:22|= 19:07:50|19:12:12|0:0|||460107.batch|batch|8524K|nid03326|0|77072K|nid03326= |0|00:00:00|nid03326|0|1|1|nid03326|1||||1|INVALID|INVALID||19:07:50|COMPLE= TED|19:07:50|00:00:00|00:00.148||00:01.516|||00:01.368|\\n\\nstderr:\\n\\n\= ", \"raw_data\": [\"460107\", \"R\", \"None\", \"daint04\", \"mounet\", \"1= \", \"8\", \"nid03326\", \"normal\", \"30:00\", \"4:15\", \"2014-10-27T19:0= 7:50\", \"aiida-35435\"], \"annotation\": \"None\", \"requested_wallclock_t= ime_seconds\": 1800}", "job_id": "460107", "scheduler_state": "DONE", "pars= er": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresource= _params": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpipr= ocs_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/4d= /90/a0c0-e38a-420a-aa14-91b5f34bd49f", "state": "FINISHED", "linkname_retri= eved": "retrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3",= "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2014-10-27T18:= 13:01.693616"}, "2573": {"retrieve_list": ["aiida.out", "./out/aiida.save/d= ata-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "last_job= info": "{\"job_id\": \"460031\", \"wallclock_time_seconds\": 806, \"title\"= : \"aiida-34680\", \"num_machines\": 1, \"job_state\": \"RUNNING\", \"queue= _name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_raw\": \"nid= 02631\", \"submission_time\": {\"date\": \"2014-10-27T18:52:08.000000\", \"= timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\": \"Detail= ed jobinfo obtained with command 'sacct --format=3DAllocCPUS,Account,AssocI= D,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,Deriv= edExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS,Max= RSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,= MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCPUS,R= eserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCPU,Timelimit= ,TotalCPU,UID,User,UserCPU --parsable --jobs=3D460031'\\nReturn Code: 0\\n-= ------------------------------------------------------------\\nstdout:\\nAl= locCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CP= UTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Group|Jo= bID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeT= ask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Part= ition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspend= ed|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134|||||daint||0= 1:49:12|6552|0:0|00:13:39|18:47:25|19:05:47|0:0|31143|ch3|460031|aiida-3468= 0||||||||||8|1|nid02631||36542|normal|1|8|00:04:43|00:37:44|2264|18:52:08|C= OMPLETED|18:47:25|00:00:00|00:00.192|00:30:00|00:01.620|22892|mounet|00:01.= 428|\\n1|ch3|1134|00:00:00|0|8524K|77072K|daint||00:13:39|819||00:13:39|18:= 52:08|19:05:47|0:0|||460031.batch|batch|8524K|nid02631|0|77072K|nid02631|0|= 00:00:00|nid02631|0|1|1|nid02631|1||||1|INVALID|INVALID||18:52:08|COMPLETED= |18:52:08|00:00:00|00:00.192||00:01.620|||00:01.428|\\n\\nstderr:\\n\\n\", = \"raw_data\": [\"460031\", \"R\", \"None\", \"daint01\", \"mounet\", \"1\",= \"8\", \"nid02631\", \"normal\", \"30:00\", \"13:26\", \"2014-10-27T18:52:= 08\", \"aiida-34680\"], \"annotation\": \"None\", \"requested_wallclock_tim= e_seconds\": 1800}", "job_id": "460031", "scheduler_state": "DONE", "parser= ": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "jobresource_p= arams": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "default_mpiproc= s_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/aiida_run/52/e= 8/f0c4-33f5-4b6a-bbd9-a35a87074136", "state": "FINISHED", "linkname_retriev= ed": "retrieved", "custom_scheduler_commands": "#SBATCH --account=3Dch3", "= retrieve_singlefile_list": [], "scheduler_lastchecktime": "2014-10-27T18:06= :30.366201"}, "34": {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "4130":= {"kinds": [{"symbols": ["Ba"], "weights": [1.0], "mass": 137.327, "name": = "Ba"}, {"symbols": ["Sn"], "mass": 118.71, "weights": [1.0], "name": "Sn"},= {"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": "Ba"}, {"position": [2.093657805, 2.093657805, 2.093657805],= "kind_name": "Sn"}, {"position": [2.093657805, 2.093657805, 0.0], "kind_na= me": "O"}, {"position": [2.093657805, 0.0, 2.093657805], "kind_name": "O"},= {"position": [0.0, 2.093657805, 2.093657805], "kind_name": "O"}], "cell": = [[4.18731561, 0.0, 0.0], [0.0, 4.18731561, 0.0], [0.0, 0.0, 4.18731561]]}, = "807": {"element": "Ba", "md5": "b6e8f26db916feaf33b5753ef1c17404", "filena= me": "ba_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/15/ . . ? ? . . 34 aiida/nodes/15/52/ . . ? ? . . 35 aiida/nodes/15/52/9c1b-932e-428d-b8fe-566b3eb0c341/ . . ? ? . . 36 aiida/nodes/15/52/9c1b-932e-428d-b8fe-566b3eb0c341/path/ . . ? ? . . 37 aiida/nodes/15/52/9c1b-932e-428d-b8fe-566b3eb0c341/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 38 aiida/nodes/15/52/9c1b-932e-428d-b8fe-566b3eb0c341/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 39 aiida/nodes/15/52/9c1b-932e-428d-b8fe-566b3eb0c341/path/aiida.out db95037cd3bb094e68a4a30faffdab0d 98da12ec6ec87cb2f2636c8ecbd0e835e0546384 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 7:55 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 2917 1177 349 118265 29855 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.90 Mb ( 118265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.095860 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.823E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 83.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 9.044E-02 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -329.60943307 Ry Harris-Foulkes estimate = -330.45357833 Ry estimated scf accuracy < 1.04723457 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.0 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 31.7 secs total energy = -329.80479354 Ry Harris-Foulkes estimate = -330.48726280 Ry estimated scf accuracy < 1.46574918 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.3 negative rho (up, down): 8.816E-02 0.000E+00 total cpu time spent up to now is 39.2 secs total energy = -330.10905144 Ry Harris-Foulkes estimate = -330.11659068 Ry estimated scf accuracy < 0.01660066 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 3.5 negative rho (up, down): 8.802E-02 0.000E+00 total cpu time spent up to now is 46.9 secs total energy = -330.11388370 Ry Harris-Foulkes estimate = -330.11406459 Ry estimated scf accuracy < 0.00070652 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.9 negative rho (up, down): 8.814E-02 0.000E+00 total cpu time spent up to now is 54.6 secs total energy = -330.11397989 Ry Harris-Foulkes estimate = -330.11399219 Ry estimated scf accuracy < 0.00001951 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 2.3 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 62.1 secs total energy = -330.11398524 Ry Harris-Foulkes estimate = -330.11398513 Ry estimated scf accuracy < 0.00000103 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 69.5 secs total energy = -330.11398533 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 77.0 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-12, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 84.5 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-13, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 92.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0208 0.0208 0.0798 5.4179 5.4472 5.4472 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7395 -10.5379 -10.3294 -9.7691 -9.7691 -9.7545 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1491 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6625 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3547 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92076888 Ry hartree contribution = 72.26329509 Ry xc contribution = -96.80331151 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.812E-02 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.812E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000214 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000214 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000214 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 -0.00 -0.00 -0.00 1395.08 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 -0.00 0.00 7436.33 -0.00 -0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 0.00 -0.00 0.00 -15527.75 -0.00 -0.00 -0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 = -330.1139853489 Ry Begin final coordinates new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 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 2917 1177 349 118265 29855 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.095860 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.823E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 149.0 secs per-process dynamical memory: 96.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.2 negative rho (up, down): 8.967E-02 0.000E+00 total cpu time spent up to now is 157.8 secs total energy = -329.65336231 Ry Harris-Foulkes estimate = -330.46294911 Ry estimated scf accuracy < 1.00523945 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 negative rho (up, down): 8.827E-02 0.000E+00 total cpu time spent up to now is 165.4 secs total energy = -329.82411012 Ry Harris-Foulkes estimate = -330.45773423 Ry estimated scf accuracy < 1.34826979 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.4 negative rho (up, down): 8.802E-02 0.000E+00 total cpu time spent up to now is 172.9 secs total energy = -330.10933188 Ry Harris-Foulkes estimate = -330.11681031 Ry estimated scf accuracy < 0.01708087 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 3.0 negative rho (up, down): 8.803E-02 0.000E+00 total cpu time spent up to now is 180.5 secs total energy = -330.11387632 Ry Harris-Foulkes estimate = -330.11407706 Ry estimated scf accuracy < 0.00068834 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.2 negative rho (up, down): 8.814E-02 0.000E+00 total cpu time spent up to now is 188.2 secs total energy = -330.11398049 Ry Harris-Foulkes estimate = -330.11399081 Ry estimated scf accuracy < 0.00001766 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.2 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 195.7 secs total energy = -330.11398526 Ry Harris-Foulkes estimate = -330.11398509 Ry estimated scf accuracy < 0.00000068 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 203.1 secs total energy = -330.11398534 Ry Harris-Foulkes estimate = -330.11398534 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 210.6 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-12, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 218.1 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-13, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 225.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 5.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92077000 Ry hartree contribution = 72.26329599 Ry xc contribution = -96.80331130 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.812E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.812E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000213 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000213 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000213 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 0.00 -0.00 0.00 1395.08 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 0.00 -0.00 0.00 -15527.75 -0.00 -0.00 -0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 : 22.21s CPU 22.45s WALL ( 2 calls) electrons : 149.92s CPU 152.05s WALL ( 2 calls) forces : 21.93s CPU 22.08s WALL ( 2 calls) stress : 56.79s CPU 57.45s WALL ( 2 calls) Called by init_run: wfcinit : 0.73s CPU 0.75s WALL ( 2 calls) potinit : 2.88s CPU 2.93s WALL ( 2 calls) Called by electrons: c_bands : 18.17s CPU 18.33s WALL ( 20 calls) sum_band : 58.40s CPU 59.23s WALL ( 20 calls) v_of_rho : 4.64s CPU 4.76s WALL ( 22 calls) v_h : 0.34s CPU 0.32s WALL ( 22 calls) v_xc : 4.99s CPU 5.15s WALL ( 26 calls) newd : 74.64s CPU 75.60s WALL ( 22 calls) mix_rho : 0.67s CPU 0.67s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.54s WALL ( 138 calls) cegterg : 15.77s CPU 15.90s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 60 calls) addusdens : 53.35s CPU 54.14s WALL ( 20 calls) Called by *egterg: h_psi : 13.19s CPU 13.28s WALL ( 232 calls) s_psi : 0.77s CPU 0.77s WALL ( 232 calls) g_psi : 0.10s CPU 0.11s WALL ( 166 calls) cdiaghg : 0.25s CPU 0.27s WALL ( 226 calls) cegterg:over : 0.66s CPU 0.65s WALL ( 166 calls) cegterg:upda : 0.54s CPU 0.52s WALL ( 166 calls) cegterg:last : 0.25s CPU 0.25s WALL ( 63 calls) Called by h_psi: h_psi:vloc : 11.60s CPU 11.69s WALL ( 232 calls) h_psi:vnl : 1.48s CPU 1.51s WALL ( 232 calls) add_vuspsi : 0.78s CPU 0.80s WALL ( 232 calls) General routines calbec : 0.99s CPU 1.00s WALL ( 304 calls) fft : 2.98s CPU 3.01s WALL ( 394 calls) ffts : 0.06s CPU 0.06s WALL ( 42 calls) fftw : 11.24s CPU 11.34s WALL ( 10108 calls) interpolate : 0.49s CPU 0.50s WALL ( 42 calls) Parallel routines fft_scatter : 2.22s CPU 2.19s WALL ( 10544 calls) PWSCF : 4m11.24s CPU 4m16.17s WALL This run was terminated on: 19:12:11 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915938 resources: utime ~2024s, stime ~18s, Rss ~273720, inblocks ~205442, outblocks ~158023 ; . 40 aiida/nodes/15/52/9c1b-932e-428d-b8fe-566b3eb0c341/path/data-file.xml e299cc46a7a5eec6118fe74ae8f8636a be1be64a46864d710fa93cf28de27927da1da9c5 ? ? ;
T T F F None free 7.810674143380156E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+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 Ba 1.373270000000000E+002 ba_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 3779 F 118265 29855 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 34 25 4.200000000000000E+001 3.865091361368193E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 2.777777777777777E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 7.407407407407406E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 2.222222222222222E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 2.222222222222222E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 7.407407407407406E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 5.555555555555554E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 9.259259259259257E-003 3779 3743 3779 3731 3764 3743 3735 3732 3744 3742 3724 3713 3737 3746 3742 3732 3748 3734 3726 3736 3648
; . 41 aiida/nodes/24/ . . ? ? . . 42 aiida/nodes/24/01/ . . ? ? . . 43 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 44 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 45 aiida/nodes/26/ . . ? ? . . 46 aiida/nodes/26/a7/ . . ? ? . . 47 aiida/nodes/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/ . . ? ? . . 48 aiida/nodes/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/ . . ? ? . . 49 aiida/nodes/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF e841dd51a5be7d8e1b7434cd66fd9901 59dee6a9698e7f585feaf19e8d2f9bb3de73b68c ? ? ; 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 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4D 4 2 10.00 0.00000000000 2.00000000000 -2.48307624600 5S 5 0 2.00 0.00000000000 1.70000000000 -1.31451205100 5P 5 1 1.00 0.00000000000 1.70000000000 -0.75587880900 0 Version Number Sn Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -162.04481137500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 891 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4D 2 10.00 5S 0 2.00 5P 1 1.00 0.00000000000E+00 1.14441022725E-09 2.31779133734E-09 3.52087673165E-09 4.75441837771E-09 6.01918727922E-09 7.31597395790E-09 8.64558894766E-09 1.00088633011E-08 1.14066491092E-08 1.28398200334E-08 1.43092718523E-08 1.58159230211E-08 1.73607152458E-08 1.89446140719E-08 2.05686094877E-08 2.22337165432E-08 2.39409759844E-08 2.56914549042E-08 2.74862474088E-08 2.93264753020E-08 3.12132887860E-08 3.31478671809E-08 3.51314196609E-08 3.71651860111E-08 3.92504374015E-08 4.13884771822E-08 4.35806416977E-08 4.58283011220E-08 4.81328603156E-08 5.04957597030E-08 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4.99595695859E-09 5.84531766042E-09 6.77221752407E-09 7.78416202992E-09 8.88630224571E-09 1.00870980398E-08 1.13945393462E-08 1.28161987612E-08 1.43635230211E-08 1.60440276805E-08 1.78700810423E-08 1.98530581270E-08 2.20048276375E-08 2.43407758225E-08 2.68731174585E-08 2.96195189290E-08 3.25960413284E-08 3.58210846480E-08 3.93157789891E-08 4.30993396585E-08 4.71963030927E-08 5.16311021559E-08 5.64298494210E-08 6.16235734595E-08 6.72405197298E-08 7.33163022547E-08 7.98862685750E-08 8.69892339027E-08 9.46692811403E-08 1.02968818359E-07 1.11938465211E-07 1.21631485636E-07 1.32102397781E-07 1.43416705998E-07 1.55635901653E-07 1.68833937375E-07 1.83087549955E-07 1.98477671088E-07 2.15097797696E-07 2.33039139793E-07 2.52408905399E-07 2.73317896532E-07 2.95885865859E-07 3.20246424249E-07 3.46535207456E-07 3.74905678982E-07 4.05521235931E-07 4.38555397369E-07 4.74201883430E-07 5.12659037418E-07 5.54150960819E-07 5.98913684208E-07 6.47201539592E-07 6.99294382720E-07 7.55483804573E-07 8.16093394587E-07 8.81467896785E-07 9.51977722919E-07 1.02802838902E-06 1.11004680314E-06 1.19850159190E-06 1.29389627819E-06 1.39676829740E-06 1.50770847863E-06 1.62733802910E-06 1.75633912077E-06 1.89544311294E-06 2.04543413282E-06 2.20716886685E-06 2.38155329667E-06 2.56958030559E-06 2.77231134816E-06 2.99089013218E-06 3.22655927222E-06 3.48064121138E-06 3.75457671955E-06 4.04991033245E-06 4.36830781504E-06 4.71157392554E-06 5.08163259211E-06 5.48058062112E-06 5.91066448462E-06 6.37430445707E-06 6.87412583359E-06 7.41292967142E-06 7.99375996075E-06 8.61988626565E-06 9.29483024131E-06 1.00224000882E-05 1.08066790290E-05 1.16520871020E-05 1.25633761600E-05 1.35456693542E-05 1.46044997780E-05 1.57458041561E-05 1.69760033756E-05 1.83020106268E-05 1.97312644057E-05 2.12718061384E-05 2.29322661696E-05 2.47219717067E-05 2.66509648798E-05 2.87300551747E-05 3.09709209801E-05 3.33860985062E-05 3.59891369892E-05 3.87946133793E-05 4.18182331868E-05 4.50769404087E-05 4.85889461416E-05 5.23739089796E-05 5.64529939210E-05 6.08489872367E-05 6.55864739523E-05 7.06918782688E-05 7.61937179516E-05 8.21226829978E-05 8.85118244863E-05 9.53967747481E-05 1.02815851749E-04 1.10810378441E-04 1.19424823478E-04 1.28707070443E-04 1.38708729917E-04 1.49485278202E-04 1.61096546927E-04 1.73606886098E-04 1.87085585184E-04 2.01607277478E-04 2.17252209323E-04 2.34106840917E-04 2.52264177169E-04 2.71824307788E-04 2.92894978387E-04 3.15592047641E-04 3.40040234341E-04 3.66373672112E-04 3.94736635594E-04 4.25284363351E-04 4.58183684920E-04 4.93614105799E-04 5.31768554584E-04 5.72854443761E-04 6.17094758533E-04 6.64729036333E-04 7.16014773130E-04 7.71228543992E-04 8.30667447680E-04 8.94650590611E-04 9.63520530590E-04 1.03764507954E-03 1.11741898757E-03 1.20326579214E-03 1.29563995486E-03 1.39502871927E-03 1.50195466002E-03 1.61697782630E-03 1.74069833649E-03 1.87375913402E-03 2.01684853594E-03 2.17070346409E-03 2.33611241178E-03 2.51391865426E-03 2.70502387973E-03 2.91039143345E-03 3.13105037624E-03 3.36809917955E-03 3.62270973064E-03 3.89613171036E-03 4.18969646261E-03 4.50482188191E-03 4.84301653052E-03 5.20588428022E-03 5.59512910171E-03 6.01255918721E-03 6.46009199779E-03 6.93975837842E-03 7.45370687588E-03 8.00420797772E-03 8.59365745763E-03 9.22458009618E-03 9.89963214707E-03 1.06216035176E-02 1.13934191562E-02 1.22181389526E-02 1.30989571885E-02 1.40391998677E-02 1.50423205762E-02 1.61118946203E-02 1.72516099456E-02 1.84652565666E-02 1.97567115890E-02 2.11299212772E-02 2.25888789424E-02 2.41375971097E-02 2.57800756829E-02 2.75202623129E-02 2.93620066166E-02 3.13090062575E-02 3.33647432635E-02 3.55324115733E-02 3.78148318108E-02 4.02143543916E-02 4.27327484410E-02 4.53710744167E-02 4.81295410975E-02 5.10073422106E-02 5.40024734812E-02 5.71115273001E-02 6.03294620035E-02 6.36493472636E-02 6.70620791405E-02 7.05560673194E-02 7.41168905014E-02 7.77269185229E-02 8.13649026336E-02 8.50055297863E-02 8.86189438135E-02 9.21702334189E-02 9.56188871505E-02 9.89182217235E-02 1.02014784284E-01 1.04847736963E-01 1.07348232604E-01 1.09438788434E-01 1.11032679368E-01 1.12033357405E-01 1.12333927897E-01 1.11816705740E-01 1.10352875455E-01 1.07802306732E-01 1.04013551291E-01 9.88240840330E-02 9.20608427065E-02 8.35411229138E-02 7.30739180715E-02 6.04617661119E-02 4.55032051045E-02 2.79959273261E-02 7.74072269514E-03 -1.54536724142E-02 -4.17647414532E-02 -7.13492635309E-02 -1.04335224774E-01 -1.40812516897E-01 -1.80822380322E-01 -2.24345632447E-01 -2.71289743531E-01 -3.21474921011E-01 -3.74619464642E-01 -4.30324745114E-01 -4.88060345882E-01 -5.47150034791E-01 -6.06759448332E-01 -6.65886586792E-01 -7.23356417139E-01 -7.77821151675E-01 -8.27767947277E-01 -8.71535967614E-01 -9.07344863088E-01 -9.33336681758E-01 -9.47633084601E-01 -9.48409272621E-01 -9.33985301849E-01 -9.02934290760E-01 -8.54205296757E-01 -7.87256354325E-01 -7.02190099988E-01 -5.99880659051E-01 -4.82076010298E-01 -3.51455057868E-01 -2.11613643463E-01 -6.69493694374E-02 7.75872010794E-02 2.16905661526E-01 3.46375007558E-01 4.62610126104E-01 5.64407679976E-01 6.53726956147E-01 7.36504348617E-01 8.22925677823E-01 9.26535304817E-01 1.06120542885E+00 1.23447761614E+00 1.43512884251E+00 1.61139182080E+00 1.63923603011E+00 1.23738255330E+00 4.50267711279E-01 -2.12267389966E-02 -1.92377570546E-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 9 Number of nonzero Dij 1 1 7.26724140949E+00 1 2 -1.45567350518E+00 2 2 -3.42679860399E-01 3 3 1.92623951678E+00 3 4 -2.74669764369E+00 4 4 3.27070517091E-01 5 5 1.50897666012E+01 5 6 -2.25062581031E+01 6 6 3.30368553417E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -9.37316961085E-02 Q_int 0.00000000000E+00 1.73051870888E-17 7.09841700641E-17 1.63800219357E-16 2.98681023040E-16 4.78727692413E-16 7.07224243883E-16 9.87647581938E-16 1.32367800928E-15 1.71921029153E-15 2.17836530534E-15 2.70550230024E-15 3.30523180608E-15 3.98242921963E-15 4.74224910557E-15 5.59014024895E-15 6.53186149815E-15 7.57349843926E-15 8.72148094514E-15 9.98260164427E-15 1.13640353574E-14 1.28733595516E-14 1.45185758654E-14 1.63081327588E-14 1.82509493486E-14 2.03564404886E-14 2.26345431593E-14 2.50957442365E-14 2.77511097076E-14 3.06123154123E-14 3.36916793863E-14 3.70021958902E-14 4.05575712105E-14 4.43722613258E-14 4.84615115328E-14 5.28413981342E-14 5.75288722952E-14 6.25418061797E-14 6.78990414846E-14 7.36204404960E-14 7.97269397967E-14 8.62406067627E-14 9.31846989923E-14 1.00583726818E-13 1.08463519064E-13 1.16851292207E-13 1.25775723133E-13 1.35267025655E-13 1.45357031003E-13 1.56079272477E-13 1.67469074488E-13 1.79563646212E-13 1.92402180083E-13 2.06025955392E-13 2.20478447241E-13 2.35805441133E-13 2.52055153491E-13 2.69278358406E-13 2.87528520936E-13 3.06861937297E-13 3.27337882295E-13 3.49018764377E-13 3.71970288693E-13 3.96261628570E-13 4.21965605850E-13 4.49158880531E-13 4.77922150203E-13 5.08340359766E-13 5.40502921982E-13 5.74503949391E-13 6.10442498207E-13 6.48422824775E-13 6.88554655264E-13 7.30953469265E-13 7.75740798000E-13 8.23044537918E-13 8.72999280433E-13 9.25746658675E-13 9.81435712090E-13 1.04022326984E-12 1.10227435393E-12 1.16776260312E-12 1.23687071869E-12 1.30979093308E-12 1.38672550274E-12 1.46788722633E-12 1.55349998959E-12 1.64379933824E-12 1.73903308043E-12 1.83946192008E-12 1.94536012295E-12 2.05701621687E-12 2.17473372806E-12 2.29883195531E-12 2.42964678394E-12 2.56753154175E-12 2.71285789886E-12 2.86601681389E-12 3.02741952880E-12 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 50 aiida/nodes/27/ . . ? ? . . 51 aiida/nodes/27/bb/ . . ? ? . . 52 aiida/nodes/27/bb/3fd7-f874-4de8-bece-c968a362f473/ . . ? ? . . 53 aiida/nodes/27/bb/3fd7-f874-4de8-bece-c968a362f473/path/ . . ? ? . . 54 aiida/nodes/2d/ . . ? ? . . 55 aiida/nodes/2d/98/ . . ? ? . . 56 aiida/nodes/2d/98/70a3-2e7b-4e42-8a6a-004afb066c1b/ . . ? ? . . 57 aiida/nodes/2d/98/70a3-2e7b-4e42-8a6a-004afb066c1b/path/ . . ? ? . . 58 aiida/nodes/2e/ . . ? ? . . 59 aiida/nodes/2e/3a/ . . ? ? . . 60 aiida/nodes/2e/3a/11d6-a975-44e8-b121-b592fa8dd497/ . . ? ? . . 61 aiida/nodes/2e/3a/11d6-a975-44e8-b121-b592fa8dd497/path/ . . ? ? . . 62 aiida/nodes/3b/ . . ? ? . . 63 aiida/nodes/3b/18/ . . ? ? . . 64 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 65 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 66 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 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1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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70 aiida/nodes/3f/3e/75af-d338-48fb-9a74-e2d10af98ad4/path/ . . ? ? . . 71 aiida/nodes/3f/3e/75af-d338-48fb-9a74-e2d10af98ad4/path/kpoints.npy 47426752fc7106cba448f8daefdaa7cb b73556b1d63aa63da6daf1494d01ac3493902220 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAa2t+eVKZs/Bra3 55Upmz8GtrfnlSmbPwa2t+eVKZs/Bra355Upmz8GtrfnlSmbPwO2t+eVKas/A7a355Upqz8Dtrfn lSmrP4PIyW0wX7S/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGtrfnlSmbPwa2t+eV KZs/Bra355Upmz8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL8GtrfnlSmbPwa2t+eVKZs/Bra355Up mz8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL8DtrfnlSmrPwO2t+eVKas/g8jJbTBftL+DyMltMF+0 vwAAAAAAAAAABra355Upmz8DtrfnlSmrP4PIyW0wX7S/Bra355Upmz8DtrfnlSmrP4PIyW0wX7S/ A7a355Upqz+DyMltMF+0v4PIyW0wX7S/Bra355Upmz8DtrfnlSmrP4PIyW0wX7S/A7a355Upqz+D yMltMF+0v4PIyW0wX7S/A7a355Upqz+DyMltMF+0v4PIyW0wX7S/g8jJbTBftL8= ; base64 72 aiida/nodes/3f/3e/75af-d338-48fb-9a74-e2d10af98ad4/path/weights.npy 787c8e051634d161bc5a0a317da15da4 8d88a37e519b676804c503d751a79b3a967865cd ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIwLCksIH0gICAgICAgICAgIApnL6G9hPaCPxrHcRzHcaw/GsdxHMdxrD8ax3Ecx3GcPxzH cRzHcbw/HMdxHMdxzD8cx3Ecx3G8PxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9rI/HMdx HMdxzD8cx3Ecx3G8PxzHcRzHccw/HMdxHMdxzD8ax3Ecx3GsP2cvob2E9rI/HMdxHMdxvD8ax3Ec x3GsP2cvob2E9oI/ ; base64 73 aiida/nodes/41/ . . ? ? . . 74 aiida/nodes/41/52/ . . ? ? . . 75 aiida/nodes/41/52/f144-eb81-4696-a158-a09ada8aaee8/ . . ? ? . . 76 aiida/nodes/41/52/f144-eb81-4696-a158-a09ada8aaee8/path/ . . ? ? . . 77 aiida/nodes/41/52/f144-eb81-4696-a158-a09ada8aaee8/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 78 aiida/nodes/41/52/f144-eb81-4696-a158-a09ada8aaee8/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 79 aiida/nodes/41/52/f144-eb81-4696-a158-a09ada8aaee8/path/aiida.out 8072f927a92e68f8010eefc2eeceeb14 11dbd21974e6db32eade4cddd6f5040ec62bea61 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:12 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 2981 1201 349 122969 31103 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.9129 a.u. unit-cell volume = 495.4544 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.912880 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 122969 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 31103 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 3912, 25) NL pseudopotentials 4.89 Mb ( 3912, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.94 Mb ( 122969) G-vector shells 0.94 Mb ( 122969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.97 Mb ( 3912, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.096079 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.846E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.9 secs per-process dynamical memory: 85.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.081E-02 0.000E+00 total cpu time spent up to now is 24.7 secs total energy = -329.60200071 Ry Harris-Foulkes estimate = -330.44936200 Ry estimated scf accuracy < 1.05054521 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 3.0 negative rho (up, down): 8.919E-02 0.000E+00 total cpu time spent up to now is 32.8 secs total energy = -329.78199673 Ry Harris-Foulkes estimate = -330.50120209 Ry estimated scf accuracy < 1.56624333 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.6 negative rho (up, down): 8.873E-02 0.000E+00 total cpu time spent up to now is 40.7 secs total energy = -330.10541588 Ry Harris-Foulkes estimate = -330.11344973 Ry estimated scf accuracy < 0.01797980 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 3.5 negative rho (up, down): 8.863E-02 0.000E+00 total cpu time spent up to now is 48.8 secs total energy = -330.11041634 Ry Harris-Foulkes estimate = -330.11061274 Ry estimated scf accuracy < 0.00076073 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.5 negative rho (up, down): 8.875E-02 0.000E+00 total cpu time spent up to now is 56.9 secs total energy = -330.11052729 Ry Harris-Foulkes estimate = -330.11054115 Ry estimated scf accuracy < 0.00002136 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.3 negative rho (up, down): 8.873E-02 0.000E+00 total cpu time spent up to now is 64.8 secs total energy = -330.11053334 Ry Harris-Foulkes estimate = -330.11053353 Ry estimated scf accuracy < 0.00000161 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 2.0 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 72.7 secs total energy = -330.11053349 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 2.4 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 80.6 secs total energy = -330.11053351 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 2.0 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 88.5 secs total energy = -330.11053351 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-13, avg # of iterations = 2.1 negative rho (up, down): 8.871E-02 0.000E+00 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -15.4580 -11.0827 -11.0827 -10.4132 -10.4132 -10.4132 -7.9158 -5.2615 -5.2615 -0.6610 -0.6610 -0.6610 5.0315 5.0315 5.0315 8.5077 8.5077 8.5077 8.9913 8.9913 8.9913 9.7880 14.3156 14.3157 16.6084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6017 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3887 PWs) bands (ev): -15.4423 -11.0819 -11.0213 -10.4170 -10.4170 -10.4131 -7.8685 -5.5757 -5.2558 -0.6174 -0.6174 -0.5726 4.9323 5.0091 5.0091 8.2988 8.3231 8.4283 8.4283 8.9038 8.9038 10.9298 14.7318 14.7515 16.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3896 PWs) bands (ev): -15.4104 -11.0804 -10.8953 -10.4247 -10.4247 -10.4128 -7.6771 -6.2716 -5.2444 -0.5269 -0.5269 -0.4327 4.8204 4.9459 4.9459 7.6009 7.9989 8.3455 8.3455 8.6941 8.6941 12.7441 15.5972 15.7375 16.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3868 PWs) bands (ev): -15.3942 -11.0797 -10.8309 -10.4285 -10.4285 -10.4126 -7.4239 -6.7656 -5.2387 -0.4797 -0.4797 -0.3775 4.8017 4.9045 4.9045 7.3171 7.8539 8.3947 8.3947 8.5173 8.5173 13.8491 16.0730 16.2835 17.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3888 PWs) bands (ev): -15.4276 -11.0518 -10.9867 -10.4205 -10.4170 -10.4167 -7.8184 -5.7043 -5.4151 -0.6327 -0.5783 -0.4916 4.2159 5.0150 5.7579 7.8641 8.0783 8.3365 8.5372 8.8025 9.0531 11.5567 15.0175 15.1818 17.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3900 PWs) bands (ev): -15.3978 -11.0400 -10.8648 -10.4272 -10.4244 -10.4164 -7.6223 -6.3101 -5.4611 -0.5904 -0.4972 -0.4366 3.7713 5.0120 6.2464 7.3546 7.9101 8.2266 8.5108 8.5634 8.9619 13.0734 15.7492 16.1662 17.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3892 PWs) bands (ev): -15.3827 -11.0380 -10.7980 -10.4306 -10.4281 -10.4162 -7.3554 -6.7988 -5.4595 -0.5346 -0.4586 -0.4551 3.6450 5.0019 6.3732 7.1538 7.9138 8.2821 8.3508 8.5041 8.8132 14.1280 16.2486 16.6810 17.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3890 PWs) bands (ev): -15.3724 -10.9943 -10.7615 -10.4323 -10.4239 -10.4235 -7.4273 -6.5116 -5.8555 -0.6500 -0.5195 -0.4361 3.1313 5.1493 6.9744 7.3798 7.9768 8.0298 8.2765 8.6859 9.2215 14.0791 16.1538 17.2298 17.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3902 PWs) bands (ev): -15.3596 -10.9831 -10.6941 -10.4348 -10.4273 -10.4234 -7.1425 -6.8661 -5.9868 -0.6342 -0.6093 -0.4048 2.9345 5.2201 6.8161 7.7335 8.0323 8.0384 8.2134 8.6873 9.2443 14.9822 16.6489 16.9052 17.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3900 PWs) bands (ev): -15.3479 -10.9673 -10.6253 -10.4368 -10.4270 -10.4270 -6.9003 -6.9003 -6.3914 -0.6794 -0.6794 -0.3790 2.7066 5.3453 6.6679 7.8908 7.8908 8.3706 8.3706 8.6858 9.4358 15.7366 17.0182 17.1551 17.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3881 PWs) bands (ev): -15.4137 -10.9859 -10.9859 -10.4206 -10.4206 -10.4198 -7.7670 -5.6906 -5.6906 -0.6312 -0.6312 -0.4037 3.5965 5.7572 5.7572 7.5640 8.0524 8.0524 8.7339 8.9781 8.9781 12.0177 15.3630 15.3630 17.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3875 PWs) bands (ev): -15.3858 -10.9843 -10.8485 -10.4285 -10.4261 -10.4201 -7.5699 -6.3254 -5.6629 -0.6290 -0.6124 -0.3845 3.0720 5.7449 6.5183 7.2451 7.8456 8.0494 8.7045 8.8880 8.8906 13.3179 15.9589 16.2008 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3906 PWs) bands (ev): -15.3717 -10.9835 -10.7771 -10.4325 -10.4291 -10.4200 -7.2936 -6.8166 -5.6489 -0.6285 -0.5421 -0.4505 2.9142 5.7338 6.7548 7.1509 7.8041 8.2416 8.5945 8.6073 8.8712 14.3218 16.4733 16.4990 17.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3876 PWs) bands (ev): -15.3616 -10.9196 -10.7610 -10.4337 -10.4278 -10.4268 -7.3831 -6.4880 -6.0232 -0.7137 -0.6804 -0.4428 2.4138 6.1364 7.0907 7.4305 7.8543 7.9486 8.6882 8.8824 9.2033 14.1393 16.2001 16.5978 17.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3884 PWs) bands (ev): -15.3494 -10.9080 -10.6919 -10.4367 -10.4307 -10.4276 -7.1014 -6.8538 -6.1108 -0.7371 -0.6973 -0.5109 2.1978 6.2285 7.0450 7.7446 7.8834 8.1677 8.6073 8.7969 9.2568 14.9392 16.3208 16.4796 17.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3876 PWs) bands (ev): -15.3382 -10.8885 -10.6252 -10.4388 -10.4314 -10.4314 -6.8732 -6.8732 -6.4815 -0.7695 -0.7695 -0.5588 1.9529 6.3988 7.0011 7.8879 7.8879 8.6391 8.6391 8.6896 9.4495 15.4692 16.2437 16.2437 17.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9781 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3884 PWs) bands (ev): -15.3398 -10.7599 -10.7599 -10.4364 -10.4364 -10.4326 -7.2297 -6.4399 -6.4399 -0.8406 -0.8406 -0.6071 1.6366 7.3253 7.5363 7.5363 7.8864 7.8864 9.1092 9.1092 9.2237 14.4048 15.8448 15.8448 17.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3892 PWs) bands (ev): -15.3288 -10.7593 -10.6740 -10.4406 -10.4372 -10.4361 -6.9804 -6.8296 -6.4154 -0.9040 -0.8657 -0.7385 1.3643 7.4619 7.5913 7.8577 7.8817 8.3447 9.0781 9.0961 9.3292 14.7947 15.3849 15.5699 17.3107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9959 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3876 PWs) bands (ev): -15.3185 -10.7180 -10.6249 -10.4427 -10.4403 -10.4403 -6.8177 -6.8177 -6.6797 -0.9458 -0.9458 -0.8838 1.0644 7.6435 7.9275 7.9275 7.9718 8.6972 9.1850 9.1850 9.4771 14.8246 15.0003 15.0003 17.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9695 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3912 PWs) bands (ev): -15.3086 -10.6248 -10.6248 -10.4448 -10.4448 -10.4448 -6.7893 -6.7893 -6.7893 -1.0323 -1.0323 -1.0323 0.7394 7.9562 7.9562 7.9562 8.7010 8.7010 9.4910 9.4910 9.4910 14.4591 14.4591 14.4591 17.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8376 ev ! total energy = -330.11053351 Ry Harris-Foulkes estimate = -330.11053351 Ry estimated scf accuracy < 1.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -85.09911061 Ry hartree contribution = 73.40116986 Ry xc contribution = -96.66089758 Ry ewald contribution = -221.75144776 Ry smearing contrib. (-TS) = -0.00024743 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.871E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.871E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -52.46 -0.00035661 0.00000000 0.00000000 -52.46 0.00 0.00 0.00000000 -0.00035661 0.00000000 0.00 -52.46 0.00 0.00000000 0.00000000 -0.00035661 0.00 0.00 -52.46 kinetic stress (kbar) 15615.41 0.00 0.00 0.00 15615.41 0.00 0.00 0.00 15615.41 local stress (kbar) 938.46 -0.00 -0.00 -0.00 938.46 0.00 -0.00 0.00 938.46 nonloc. stress (kbar) 3811.02 0.00 0.00 0.00 3811.02 0.00 0.00 0.00 3811.02 hartree stress (kbar) 7264.50 -0.00 0.00 -0.00 7264.50 0.00 0.00 0.00 7264.50 exc-cor stress (kbar) 9196.70 0.00 0.00 0.00 9196.70 0.00 0.00 0.00 9196.70 corecor stress (kbar) -14931.86 0.00 -0.00 0.00 -14931.86 -0.00 -0.00 -0.00 -14931.86 ewald stress (kbar) -21946.69 -0.00 0.00 -0.00 -21946.69 -0.00 0.00 -0.00 -21946.69 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 = -330.1105335122 Ry new trust radius = 0.0396886048 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 482.32088 a.u.^3 ( 71.47258 Ang^3 ) CELL_PARAMETERS (angstrom) 4.149984604 0.000000000 0.000000000 0.000000000 4.149984604 0.000000000 0.000000000 0.000000000 4.149984604 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.074992302 2.074992302 2.074992302 O 2.074992302 2.074992302 0.000000000 O 2.074992302 -0.000000000 2.074992302 O 0.000000000 2.074992302 2.074992302 Writing output data file aiida.save Check: negative starting charge= -0.096079 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.095821 negative rho (up, down): 8.584E-02 0.000E+00 extrapolated charge 40.88395, renormalised to 42.00000 total cpu time spent up to now is 165.9 secs per-process dynamical memory: 91.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.6 negative rho (up, down): 9.007E-02 0.000E+00 total cpu time spent up to now is 174.7 secs total energy = -329.99336725 Ry Harris-Foulkes estimate = -332.24322671 Ry estimated scf accuracy < 0.08752138 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 4.5 negative rho (up, down): 8.930E-02 0.000E+00 total cpu time spent up to now is 182.9 secs total energy = -330.08805609 Ry Harris-Foulkes estimate = -330.21447237 Ry estimated scf accuracy < 0.37253073 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 3.1 negative rho (up, down): 8.894E-02 0.000E+00 total cpu time spent up to now is 190.9 secs total energy = -330.11736599 Ry Harris-Foulkes estimate = -330.12464005 Ry estimated scf accuracy < 0.03158878 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 1.1 negative rho (up, down): 8.859E-02 0.000E+00 total cpu time spent up to now is 198.6 secs total energy = -330.11403863 Ry Harris-Foulkes estimate = -330.11828984 Ry estimated scf accuracy < 0.01587030 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 2.5 negative rho (up, down): 8.845E-02 0.000E+00 total cpu time spent up to now is 206.4 secs total energy = -330.11394079 Ry Harris-Foulkes estimate = -330.11490968 Ry estimated scf accuracy < 0.00389262 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-06, avg # of iterations = 2.4 negative rho (up, down): 8.829E-02 0.000E+00 total cpu time spent up to now is 214.2 secs total energy = -330.11346598 Ry Harris-Foulkes estimate = -330.11409299 Ry estimated scf accuracy < 0.00132036 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 2.7 negative rho (up, down): 8.834E-02 0.000E+00 total cpu time spent up to now is 222.1 secs total energy = -330.11371102 Ry Harris-Foulkes estimate = -330.11370723 Ry estimated scf accuracy < 0.00000312 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-09, avg # of iterations = 3.1 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 230.1 secs total energy = -330.11370623 Ry Harris-Foulkes estimate = -330.11371515 Ry estimated scf accuracy < 0.00002101 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-09, avg # of iterations = 3.3 negative rho (up, down): 8.832E-02 0.000E+00 total cpu time spent up to now is 238.1 secs total energy = -330.11370835 Ry Harris-Foulkes estimate = -330.11370877 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.3 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 246.0 secs total energy = -330.11370854 Ry Harris-Foulkes estimate = -330.11370857 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 253.9 secs total energy = -330.11370856 Ry Harris-Foulkes estimate = -330.11370856 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-12, avg # of iterations = 2.7 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 261.8 secs total energy = -330.11370856 Ry Harris-Foulkes estimate = -330.11370856 Ry estimated scf accuracy < 5.6E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-12, avg # of iterations = 2.0 negative rho (up, down): 8.833E-02 0.000E+00 total cpu time spent up to now is 269.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -15.0052 -10.7116 -10.7116 -9.9640 -9.9640 -9.9640 -7.6611 -4.8319 -4.8319 -0.2283 -0.2283 -0.2283 5.3372 5.3372 5.3372 8.8385 8.8385 8.8385 9.3701 9.3701 9.3701 10.4707 14.7166 14.7166 17.0693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1802 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 3887 PWs) bands (ev): -14.9868 -10.7107 -10.6447 -9.9684 -9.9684 -9.9638 -7.6153 -5.1750 -4.8257 -0.1787 -0.1787 -0.1244 5.2641 5.3081 5.3081 8.6446 8.7050 8.7574 8.7574 9.2780 9.2780 11.5670 15.1496 15.1686 17.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3363 ( 3896 PWs) bands (ev): -14.9494 -10.7090 -10.5078 -9.9771 -9.9771 -9.9635 -7.4189 -5.9287 -4.8133 -0.0748 -0.0748 0.0374 5.2041 5.2280 5.2280 7.9606 8.3052 8.6765 8.6765 9.0584 9.0584 13.4023 16.0496 16.2046 17.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5045 ( 3868 PWs) bands (ev): -14.9304 -10.7081 -10.4384 -9.9815 -9.9815 -9.9633 -7.1479 -6.4641 -4.8071 -0.0204 -0.0204 0.1005 5.1765 5.1765 5.2144 7.6494 8.1537 8.7290 8.7290 8.8764 8.8764 14.5286 16.5456 16.8080 17.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 3888 PWs) bands (ev): -14.9697 -10.6780 -10.6066 -9.9723 -9.9684 -9.9679 -7.5662 -5.3151 -4.9997 -0.1901 -0.1341 -0.0341 4.5320 5.3100 6.0887 8.2396 8.3981 8.6628 8.8706 9.1709 9.4352 12.2015 15.4435 15.6135 17.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3363 ( 3900 PWs) bands (ev): -14.9349 -10.6650 -10.4732 -9.9800 -9.9768 -9.9677 -7.3647 -5.9712 -5.0498 -0.1410 -0.0413 0.0315 4.1010 5.2957 6.5988 7.6928 8.2313 8.5528 8.8493 8.9192 9.3361 13.7372 16.2032 16.6432 17.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5045 ( 3892 PWs) bands (ev): -14.9173 -10.6628 -10.4002 -9.9838 -9.9810 -9.9674 -7.0789 -6.5014 -5.0478 -0.0800 0.0070 0.0093 3.9849 5.2782 6.7326 7.4745 8.2391 8.6127 8.6982 8.8544 9.1709 14.8113 16.7258 17.2208 17.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3363 0.3363 ( 3890 PWs) bands (ev): -14.9055 -10.6159 -10.3562 -9.9856 -9.9762 -9.9758 -7.1652 -6.1914 -5.4776 -0.2039 -0.0604 0.0277 3.4701 5.4354 7.2883 7.7589 8.3157 8.3488 8.6156 9.0497 9.5975 14.7551 16.6217 17.7554 17.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3363-0.5045 ( 3902 PWs) bands (ev): -14.8907 -10.6040 -10.2804 -9.9884 -9.9802 -9.9756 -6.8622 -6.5772 -5.6195 -0.1871 -0.1581 0.0633 3.2797 5.5067 7.1209 8.1122 8.3539 8.3642 8.5723 9.0735 9.6088 15.6697 17.1424 17.4244 18.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5045-0.5045 ( 3900 PWs) bands (ev): -14.8773 -10.5871 -10.2012 -9.9906 -9.9797 -9.9797 -6.6156 -6.6156 -6.0497 -0.2353 -0.2353 0.0922 3.0550 5.6383 6.9666 8.2066 8.2066 8.7423 8.7423 9.1062 9.8057 16.3761 17.5185 17.7551 17.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 3881 PWs) bands (ev): -14.9536 -10.6056 -10.6056 -9.9725 -9.9725 -9.9715 -7.5155 -5.2999 -5.2999 -0.1883 -0.1883 0.0644 3.8963 6.0833 6.0833 7.9184 8.3749 8.3749 9.0736 9.3553 9.3553 12.6693 15.7989 15.7989 17.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3363 ( 3875 PWs) bands (ev): -14.9211 -10.6037 -10.4546 -9.9816 -9.9787 -9.9719 -7.3124 -5.9881 -5.2693 -0.1858 -0.1642 0.0886 3.3762 6.0604 6.8786 7.5744 8.1749 8.3781 9.0509 9.2498 9.2630 13.9829 16.4166 16.6793 17.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5045 ( 3906 PWs) bands (ev): -14.9046 -10.6027 -10.3762 -9.9862 -9.9820 -9.9718 -7.0161 -6.5217 -5.2538 -0.1852 -0.0845 0.0142 3.2255 6.0436 7.1241 7.4722 8.1405 8.5930 8.9484 8.9510 9.2241 15.0022 16.9752 17.0044 17.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3363 0.3363 ( 3876 PWs) bands (ev): -14.8932 -10.5329 -10.3555 -9.9874 -9.9807 -9.9794 -7.1203 -6.1657 -5.6597 -0.2751 -0.2415 0.0237 2.7134 6.4699 7.4121 7.8112 8.2007 8.2831 9.0417 9.2452 9.5754 14.8025 16.6811 17.1155 17.7003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3363-0.5045 ( 3884 PWs) bands (ev): -14.8791 -10.5203 -10.2777 -9.9908 -9.9839 -9.9805 -6.8197 -6.5640 -5.7543 -0.3029 -0.2567 -0.0530 2.4993 6.5650 7.3662 8.1161 8.2369 8.5316 8.9578 9.1672 9.6209 15.5959 16.8653 17.0001 17.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5045-0.5045 ( 3876 PWs) bands (ev): -14.8662 -10.4992 -10.2010 -9.9930 -9.9849 -9.9849 -6.5861 -6.5861 -6.1492 -0.3357 -0.3357 -0.1079 2.2528 6.7461 7.3265 8.2360 8.2360 8.9967 8.9967 9.1101 9.8199 16.0487 16.7993 16.7993 17.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.0000 0.0000 0.0000 0.0000 k = 0.3363 0.3363 0.3363 ( 3884 PWs) bands (ev): -14.8682 -10.3542 -10.3542 -9.9907 -9.9907 -9.9860 -6.9614 -6.1131 -6.1131 -0.4170 -0.4170 -0.1584 1.9131 7.6653 7.9184 7.9184 8.2473 8.2473 9.4798 9.4798 9.5838 15.0210 16.3561 16.3561 17.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.3363 0.3363-0.5045 ( 3892 PWs) bands (ev): -14.8556 -10.3535 -10.2572 -9.9956 -9.9913 -9.9904 -6.6943 -6.5382 -6.0862 -0.4877 -0.4435 -0.3037 1.6351 7.8140 7.9722 8.2342 8.2582 8.7511 9.4397 9.4585 9.6943 15.3679 15.9093 16.0785 17.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.0000 0.0000 0.0000 0.0000 k = 0.3363-0.5045-0.5045 ( 3876 PWs) bands (ev): -14.8437 -10.3071 -10.2008 -9.9978 -9.9952 -9.9952 -6.5256 -6.5256 -6.3705 -0.5316 -0.5316 -0.4653 1.3260 8.0150 8.3087 8.3087 8.3717 9.1181 9.5473 9.5473 9.8486 15.3405 15.5149 15.5149 18.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9898 0.0000 0.0000 0.0000 0.0000 k =-0.5045-0.5045-0.5045 ( 3912 PWs) bands (ev): -14.8324 -10.2007 -10.2007 -10.0003 -10.0003 -10.0003 -6.4946 -6.4946 -6.4946 -0.6275 -0.6275 -0.6275 0.9894 8.3484 8.3484 8.3484 9.1221 9.1221 9.8630 9.8630 9.8630 14.9549 14.9549 14.9549 18.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2947 ev ! total energy = -330.11370856 Ry Harris-Foulkes estimate = -330.11370856 Ry estimated scf accuracy < 5.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -82.22390809 Ry hartree contribution = 72.61477012 Ry xc contribution = -96.75826621 Ry ewald contribution = -223.74620325 Ry smearing contrib. (-TS) = -0.00010114 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.833E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.833E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -17.64 -0.00011993 0.00000000 0.00000000 -17.64 0.00 0.00 0.00000000 -0.00011993 0.00000000 0.00 -17.64 0.00 0.00000000 0.00000000 -0.00011993 0.00 0.00 -17.64 kinetic stress (kbar) 16081.88 0.00 0.00 0.00 16081.88 0.00 0.00 0.00 16081.88 local stress (kbar) 1249.11 -0.00 -0.00 -0.00 1249.11 -0.00 -0.00 -0.00 1249.11 nonloc. stress (kbar) 3916.66 0.00 0.00 0.00 3916.66 0.00 0.00 0.00 3916.66 hartree stress (kbar) 7382.36 0.00 0.00 0.00 7382.36 -0.00 0.00 -0.00 7382.36 exc-cor stress (kbar) 9439.23 -0.00 -0.00 -0.00 9439.23 -0.00 -0.00 -0.00 9439.23 corecor stress (kbar) -15339.78 0.00 0.00 0.00 -15339.78 0.00 0.00 0.00 -15339.78 ewald stress (kbar) -22747.10 -0.00 0.00 -0.00 -22747.10 0.00 0.00 0.00 -22747.10 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 = -330.1105335122 Ry enthalpy new = -330.1137085581 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0194908160 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 475.92853 a.u.^3 ( 70.52533 Ang^3 ) CELL_PARAMETERS (angstrom) 4.131569318 0.000000000 0.000000000 0.000000000 4.131569318 0.000000000 0.000000000 0.000000000 4.131569318 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.065784659 2.065784659 2.065784659 O 2.065784659 2.065784659 0.000000000 O 2.065784659 -0.000000000 2.065784659 O 0.000000000 2.065784659 2.065784659 Writing output data file aiida.save Check: negative starting charge= -0.095821 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.095879 negative rho (up, down): 8.688E-02 0.000E+00 extrapolated charge 41.44950, renormalised to 42.00000 total cpu time spent up to now is 339.8 secs per-process dynamical memory: 91.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 negative rho (up, down): 8.900E-02 0.000E+00 total cpu time spent up to now is 348.4 secs total energy = -330.08386056 Ry Harris-Foulkes estimate = -331.15147121 Ry estimated scf accuracy < 0.02190907 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.5 negative rho (up, down): 8.865E-02 0.000E+00 total cpu time spent up to now is 356.7 secs total energy = -330.10819436 Ry Harris-Foulkes estimate = -330.13926501 Ry estimated scf accuracy < 0.09070759 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.0 negative rho (up, down): 8.845E-02 0.000E+00 total cpu time spent up to now is 364.6 secs total energy = -330.11501782 Ry Harris-Foulkes estimate = -330.11690171 Ry estimated scf accuracy < 0.00822699 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.1 negative rho (up, down): 8.826E-02 0.000E+00 total cpu time spent up to now is 372.3 secs total energy = -330.11419403 Ry Harris-Foulkes estimate = -330.11525320 Ry estimated scf accuracy < 0.00409973 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 2.4 negative rho (up, down): 8.818E-02 0.000E+00 total cpu time spent up to now is 380.1 secs total energy = -330.11413624 Ry Harris-Foulkes estimate = -330.11440248 Ry estimated scf accuracy < 0.00110563 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 1.9 negative rho (up, down): 8.809E-02 0.000E+00 total cpu time spent up to now is 387.9 secs total energy = -330.11399210 Ry Harris-Foulkes estimate = -330.11417627 Ry estimated scf accuracy < 0.00039828 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 2.4 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 395.7 secs total energy = -330.11406023 Ry Harris-Foulkes estimate = -330.11405956 Ry estimated scf accuracy < 0.00000275 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.6 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 403.7 secs total energy = -330.11405968 Ry Harris-Foulkes estimate = -330.11406119 Ry estimated scf accuracy < 0.00000549 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 2.0 negative rho (up, down): 8.810E-02 0.000E+00 total cpu time spent up to now is 411.4 secs total energy = -330.11405922 Ry Harris-Foulkes estimate = -330.11405993 Ry estimated scf accuracy < 0.00000145 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 2.2 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 419.3 secs total energy = -330.11405950 Ry Harris-Foulkes estimate = -330.11405950 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 3.7 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 427.4 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 7.6E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 2.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 435.2 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 2.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-13, avg # of iterations = 1.1 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 442.9 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 8.2E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-13, avg # of iterations = 2.1 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 450.7 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 2.1E-11 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 458.4 secs total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 4.0E-12 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 466.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -14.7789 -10.5237 -10.5237 -9.7341 -9.7341 -9.7341 -7.5315 -4.6122 -4.6122 -0.0123 -0.0123 -0.0123 5.4938 5.4938 5.4938 9.0052 9.0052 9.0052 9.5621 9.5621 9.5621 10.8189 14.9186 14.9186 17.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0737 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1689 ( 3887 PWs) bands (ev): -14.7590 -10.5227 -10.4540 -9.7388 -9.7388 -9.7339 -7.4867 -4.9705 -4.6057 0.0406 0.0406 0.1002 5.4333 5.4611 5.4611 8.8065 8.9091 8.9233 8.9233 9.4676 9.4676 11.8945 15.3601 15.3787 17.4000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3378 ( 3896 PWs) bands (ev): -14.7185 -10.5208 -10.3116 -9.7482 -9.7482 -9.7336 -7.2880 -5.7544 -4.5928 0.1516 0.1516 0.2739 5.3719 5.3719 5.3991 8.1431 8.4594 8.8435 8.8435 9.2430 9.2430 13.7385 16.2776 16.4394 17.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5067 ( 3868 PWs) bands (ev): -14.6979 -10.5198 -10.2397 -9.7529 -9.7529 -9.7334 -7.0073 -6.3116 -4.5863 0.2100 0.2100 0.3411 5.3147 5.3147 5.4247 7.8178 8.3045 8.8978 8.8978 9.0585 9.0585 14.8750 16.7840 17.0717 17.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.1689 ( 3888 PWs) bands (ev): -14.7405 -10.4887 -10.4139 -9.7430 -9.7388 -9.7383 -7.4384 -5.1167 -4.7875 0.0316 0.0881 0.1952 4.6926 5.4608 6.2579 8.4285 8.5600 8.8274 9.0386 9.3574 9.6289 12.5318 15.6580 15.8310 17.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689 0.3378 ( 3900 PWs) bands (ev): -14.7029 -10.4751 -10.2745 -9.7512 -9.7478 -9.7380 -7.2343 -5.7990 -4.8397 0.0842 0.1872 0.2667 4.2684 5.4404 6.7789 7.8641 8.3936 8.7175 9.0200 9.0993 9.5259 14.0759 16.4320 16.8830 17.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1689-0.5067 ( 3892 PWs) bands (ev): -14.6839 -10.4727 -10.1986 -9.7553 -9.7524 -9.7378 -6.9382 -6.3512 -4.8376 0.1480 0.2389 0.2444 4.1575 5.4188 6.9164 7.6371 8.4033 8.7796 8.8741 9.0318 9.3519 15.1594 16.9660 17.4922 18.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378 0.3378 ( 3890 PWs) bands (ev): -14.6714 -10.4243 -10.1502 -9.7571 -9.7472 -9.7467 -7.0329 -6.0292 -5.2850 0.0198 0.1700 0.2605 3.6430 5.5812 7.4474 7.9522 8.4871 8.5098 8.7872 9.2335 9.7883 15.0994 16.8572 18.0188 18.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3378-0.5067 ( 3902 PWs) bands (ev): -14.6554 -10.4120 -10.0697 -9.7600 -9.7514 -9.7466 -6.7204 -6.4316 -5.4324 0.0370 0.0682 0.2984 3.4563 5.6527 7.2755 8.3046 8.5163 8.5290 8.7541 9.2701 9.7928 16.0187 17.3902 17.6867 18.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5067-0.5067 ( 3900 PWs) bands (ev): -14.6410 -10.3946 -9.9847 -9.7623 -9.7509 -9.7509 -6.4723 -6.4723 -5.8757 -0.0126 -0.0126 0.3290 3.2334 5.7875 7.1182 8.3662 8.3662 8.9310 8.9310 9.3205 9.9923 16.6932 17.7706 18.0665 18.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.1689 ( 3881 PWs) bands (ev): -14.7232 -10.4128 -10.4128 -9.7432 -9.7432 -9.7421 -7.3881 -5.1008 -5.1008 0.0335 0.0335 0.2994 4.0485 6.2500 6.2500 8.0975 8.5377 8.5377 9.2448 9.5465 9.5465 13.0024 16.0184 16.0184 17.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689 0.3378 ( 3875 PWs) bands (ev): -14.6881 -10.4107 -10.2548 -9.7530 -9.7497 -9.7425 -7.1822 -5.8168 -5.0685 0.0361 0.0604 0.3264 3.5306 6.2213 7.0627 7.7412 8.3415 8.5441 9.2255 9.4318 9.4532 14.3220 16.6471 16.9199 18.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.1689-0.5067 ( 3906 PWs) bands (ev): -14.6703 -10.4096 -10.1728 -9.7579 -9.7533 -9.7425 -6.8752 -6.3728 -5.0522 0.0367 0.1451 0.2477 3.3838 6.2015 7.3126 7.6350 8.3110 8.7715 9.1246 9.1274 9.4025 15.3484 17.2151 17.2710 18.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378 0.3378 ( 3876 PWs) bands (ev): -14.6581 -10.3369 -10.1494 -9.7591 -9.7521 -9.7505 -6.9878 -6.0024 -5.4747 -0.0555 -0.0218 0.2581 2.8659 6.6401 7.5752 8.0054 8.3765 8.4523 9.2206 9.4284 9.7641 15.1394 16.9230 17.3760 17.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1689 0.3378-0.5067 ( 3884 PWs) bands (ev): -14.6430 -10.3237 -10.0669 -9.7627 -9.7553 -9.7519 -6.6772 -6.4180 -5.5729 -0.0857 -0.0360 0.1768 2.6531 6.7367 7.5293 8.3043 8.4165 8.7165 9.1351 9.3557 9.8047 15.9275 17.1391 17.2632 17.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1689-0.5067-0.5067 ( 3876 PWs) bands (ev): -14.6292 -10.3019 -9.9846 -9.7649 -9.7565 -9.7565 -6.4416 -6.4416 -5.9801 -0.1185 -0.1185 0.1182 2.4058 6.9236 7.4921 8.4122 8.4122 9.1780 9.1780 9.3246 10.0068 16.3367 17.0797 17.0797 18.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378 0.3378 ( 3884 PWs) bands (ev): -14.6314 -10.1478 -10.1478 -9.7627 -9.7627 -9.7576 -6.8263 -5.9474 -5.9474 -0.2053 -0.2053 0.0664 2.0540 7.8382 8.1132 8.1132 8.4308 8.4308 9.6676 9.6676 9.7654 15.3317 16.6140 16.6140 18.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3378 0.3378-0.5067 ( 3892 PWs) bands (ev): -14.6179 -10.1471 -10.0448 -9.7680 -9.7633 -9.7624 -6.5497 -6.3914 -5.9192 -0.2798 -0.2327 -0.0862 1.7732 7.9934 8.1663 8.4259 8.4503 8.9586 9.6223 9.6417 9.8785 15.6557 16.1742 16.3353 18.3003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3378-0.5067-0.5067 ( 3876 PWs) bands (ev): -14.6052 -10.0979 -9.9843 -9.7704 -9.7676 -9.7676 -6.3784 -6.3784 -6.2140 -0.3248 -0.3248 -0.2564 1.4595 8.2046 8.5031 8.5031 8.5759 9.3328 9.7302 9.7302 10.0360 15.6002 15.7750 15.7750 18.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.0000 0.0000 0.0000 0.0000 k =-0.5067-0.5067-0.5067 ( 3912 PWs) bands (ev): -14.5931 -9.9842 -9.9842 -9.7731 -9.7731 -9.7731 -6.3460 -6.3460 -6.3460 -0.4256 -0.4256 -0.4256 1.1170 8.5487 8.5487 8.5487 9.3369 9.3369 10.0507 10.0507 10.0507 15.2056 15.2056 15.2056 18.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5400 ev ! total energy = -330.11405951 Ry Harris-Foulkes estimate = -330.11405951 Ry estimated scf accuracy < 4.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.79125022 Ry hartree contribution = 72.22859492 Ry xc contribution = -96.80786848 Ry ewald contribution = -224.74348785 Ry smearing contrib. (-TS) = -0.00004788 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.811E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.811E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 1.77 0.00001200 0.00000000 0.00000000 1.77 0.00 0.00 0.00000000 0.00001200 0.00000000 0.00 1.77 0.00 0.00000000 0.00000000 0.00001200 0.00 0.00 1.77 kinetic stress (kbar) 16319.54 0.00 0.00 0.00 16319.54 0.00 0.00 0.00 16319.54 local stress (kbar) 1409.72 -0.00 -0.00 -0.00 1409.72 0.00 -0.00 0.00 1409.72 nonloc. stress (kbar) 3970.73 0.00 0.00 0.00 3970.73 0.00 0.00 0.00 3970.73 hartree stress (kbar) 7441.73 0.00 0.00 0.00 7441.73 0.00 0.00 0.00 7441.73 exc-cor stress (kbar) 9561.96 -0.00 -0.00 -0.00 9561.96 -0.00 -0.00 -0.00 9561.96 corecor stress (kbar) -15546.54 0.00 -0.00 0.00 -15546.54 0.00 -0.00 0.00 -15546.54 ewald stress (kbar) -23155.37 -0.00 0.00 -0.00 -23155.37 0.00 0.00 0.00 -23155.37 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -330.1137085581 Ry enthalpy new = -330.1140595051 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0017545509 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 -0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 Writing output data file aiida.save Check: negative starting charge= -0.095879 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.095874 negative rho (up, down): 8.824E-02 0.000E+00 extrapolated charge 42.04941, renormalised to 42.00000 total cpu time spent up to now is 535.5 secs per-process dynamical memory: 91.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 negative rho (up, down): 8.804E-02 0.000E+00 total cpu time spent up to now is 543.6 secs total energy = -330.11380754 Ry Harris-Foulkes estimate = -330.02108667 Ry estimated scf accuracy < 0.00018469 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 3.9 negative rho (up, down): 8.807E-02 0.000E+00 total cpu time spent up to now is 551.8 secs total energy = -330.11401752 Ry Harris-Foulkes estimate = -330.11427531 Ry estimated scf accuracy < 0.00074743 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.6 negative rho (up, down): 8.809E-02 0.000E+00 total cpu time spent up to now is 559.6 secs total energy = -330.11407125 Ry Harris-Foulkes estimate = -330.11408769 Ry estimated scf accuracy < 0.00007221 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.0 negative rho (up, down): 8.811E-02 0.000E+00 total cpu time spent up to now is 567.3 secs total energy = -330.11406491 Ry Harris-Foulkes estimate = -330.11407333 Ry estimated scf accuracy < 0.00003614 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 1.8 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 575.1 secs total energy = -330.11406399 Ry Harris-Foulkes estimate = -330.11406650 Ry estimated scf accuracy < 0.00001167 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 1.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 582.7 secs total energy = -330.11406203 Ry Harris-Foulkes estimate = -330.11406431 Ry estimated scf accuracy < 0.00000499 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 590.5 secs total energy = -330.11406286 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.6 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 598.4 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406287 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 606.2 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 2.2 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 614.0 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 3.2E-11 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 622.1 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 1.5E-11 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): 8.813E-02 0.000E+00 total cpu time spent up to now is 629.7 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 3.1E-12 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 637.4 secs total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 1.2E-12 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 645.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5433 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4795 5.4795 5.4795 8.9901 8.9901 8.9901 9.5447 9.5447 9.5447 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1688 ( 3887 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0207 0.0207 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3377 ( 3896 PWs) bands (ev): -14.7394 -10.5379 -10.3294 -9.7691 -9.7691 -9.7545 -7.2999 -5.7703 -4.6129 0.1311 0.1311 0.2524 5.3588 5.3588 5.3813 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5065 ( 3868 PWs) bands (ev): -14.7190 -10.5369 -10.2577 -9.7737 -9.7737 -9.7543 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3021 5.3021 5.4055 7.8025 8.2909 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.1688 ( 3888 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7597 -9.7592 -7.4500 -5.1347 -4.8068 0.0115 0.0680 0.1744 4.6780 5.4470 6.2424 8.4114 8.5453 8.8124 9.0233 9.3404 9.6112 12.5016 15.6386 15.8113 17.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.3377 ( 3900 PWs) bands (ev): -14.7240 -10.4923 -10.2926 -9.7721 -9.7687 -9.7590 -7.2461 -5.8147 -4.8588 0.0638 0.1665 0.2454 4.2531 5.4272 6.7624 7.8485 8.3789 8.7025 9.0045 9.0829 9.5086 14.0450 16.4112 16.8613 17.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688-0.5065 ( 3892 PWs) bands (ev): -14.7050 -10.4899 -10.2169 -9.7761 -9.7732 -9.7587 -6.9510 -6.3648 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8996 7.6223 8.3884 8.7644 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3890 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0005 0.1491 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5065 ( 3902 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7808 -9.7723 -9.7674 -6.7333 -6.4448 -5.4494 0.0167 0.0476 0.2771 3.4402 5.6394 7.2614 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9869 17.3677 17.6628 18.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5065-0.5065 ( 3900 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4853 -6.4853 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7739 7.1044 8.3517 8.3517 8.9138 8.9138 9.3010 9.9754 16.6646 17.7478 18.0379 18.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.1688 ( 3881 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0134 0.0134 0.2781 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2292 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.3377 ( 3875 PWs) bands (ev): -14.7092 -10.4282 -10.2730 -9.7738 -9.7706 -9.7635 -7.1941 -5.8324 -5.0868 0.0160 0.0401 0.3048 3.5165 6.2066 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688-0.5065 ( 3906 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8880 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2468 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377 0.3377 ( 3876 PWs) bands (ev): -14.6794 -10.3547 -10.1681 -9.7799 -9.7729 -9.7714 -6.9999 -6.0172 -5.4915 -0.0754 -0.0417 0.2368 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377-0.5065 ( 3884 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6901 -6.4312 -5.5894 -0.1054 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3386 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1688-0.5065-0.5065 ( 3876 PWs) bands (ev): -14.6506 -10.3198 -10.0043 -9.7857 -9.7774 -9.7774 -6.4547 -6.4547 -5.9955 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0542 17.0542 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3884 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7784 -6.8385 -5.9625 -5.9625 -0.2245 -0.2245 0.0460 2.0412 7.8225 8.0954 8.0954 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5065 ( 3892 PWs) bands (ev): -14.6394 -10.1658 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2518 -0.1059 1.7606 7.9770 8.1486 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5065-0.5065 ( 3876 PWs) bands (ev): -14.6269 -10.1169 -10.0040 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2282 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5766 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5065-0.5065-0.5065 ( 3912 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5304 8.5304 8.5304 9.3173 9.3173 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5175 ev ! total energy = -330.11406285 Ry Harris-Foulkes estimate = -330.11406285 Ry estimated scf accuracy < 1.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92090325 Ry hartree contribution = 72.26339059 Ry xc contribution = -96.80335015 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005166 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.813E-02 0.000E+00 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.813E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.05 -0.00000033 0.00000000 0.00000000 -0.05 0.00 0.00 0.00000000 -0.00000033 0.00000000 0.00 -0.05 0.00 0.00000000 0.00000000 -0.00000033 0.00 0.00 -0.05 kinetic stress (kbar) 16297.89 0.00 0.00 0.00 16297.89 0.00 0.00 0.00 16297.89 local stress (kbar) 1395.03 -0.00 -0.00 -0.00 1395.03 -0.00 -0.00 -0.00 1395.03 nonloc. stress (kbar) 3965.79 0.00 0.00 0.00 3965.79 0.00 0.00 0.00 3965.79 hartree stress (kbar) 7436.34 0.00 0.00 0.00 7436.34 0.00 0.00 0.00 7436.34 exc-cor stress (kbar) 9550.80 -0.00 -0.00 -0.00 9550.80 -0.00 -0.00 -0.00 9550.80 corecor stress (kbar) -15527.73 -0.00 -0.00 -0.00 -15527.73 -0.00 -0.00 -0.00 -15527.73 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -330.1140628479 Ry Begin final coordinates new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 -0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 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 2917 1177 349 118265 29855 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.9129 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.912880 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) = ( 0.987084 0.000000 0.000000 ) a(2) = ( 0.000000 0.987084 0.000000 ) a(3) = ( 0.000000 0.000000 0.987084 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.013085 0.000000 0.000000 ) b(2) = ( 0.000000 1.013085 0.000000 ) b(3) = ( 0.000000 0.000000 1.013085 ) PseudoPot. # 1 for Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn tau( 2) = ( 0.4935418 0.4935418 0.4935418 ) 3 O tau( 3) = ( 0.4935418 0.4935418 0.0000000 ) 4 O tau( 4) = ( 0.4935418 -0.0000000 0.4935418 ) 5 O tau( 5) = ( 0.0000000 0.4935418 0.4935418 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 0.1688476), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3376951), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5065427), wk = 0.0277778 k( 5) = ( 0.0000000 0.1688476 0.1688476), wk = 0.1111111 k( 6) = ( 0.0000000 0.1688476 0.3376951), wk = 0.2222222 k( 7) = ( 0.0000000 0.1688476 -0.5065427), wk = 0.1111111 k( 8) = ( 0.0000000 0.3376951 0.3376951), wk = 0.1111111 k( 9) = ( 0.0000000 0.3376951 -0.5065427), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5065427 -0.5065427), wk = 0.0277778 k( 11) = ( 0.1688476 0.1688476 0.1688476), wk = 0.0740741 k( 12) = ( 0.1688476 0.1688476 0.3376951), wk = 0.2222222 k( 13) = ( 0.1688476 0.1688476 -0.5065427), wk = 0.1111111 k( 14) = ( 0.1688476 0.3376951 0.3376951), wk = 0.2222222 k( 15) = ( 0.1688476 0.3376951 -0.5065427), wk = 0.2222222 k( 16) = ( 0.1688476 -0.5065427 -0.5065427), wk = 0.0555556 k( 17) = ( 0.3376951 0.3376951 0.3376951), wk = 0.0740741 k( 18) = ( 0.3376951 0.3376951 -0.5065427), wk = 0.1111111 k( 19) = ( 0.3376951 -0.5065427 -0.5065427), wk = 0.0555556 k( 20) = ( -0.5065427 -0.5065427 -0.5065427), 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.095860 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 9.823E-02 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 704.1 secs per-process dynamical memory: 96.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.6 negative rho (up, down): 8.967E-02 0.000E+00 total cpu time spent up to now is 712.9 secs total energy = -329.65335307 Ry Harris-Foulkes estimate = -330.46294911 Ry estimated scf accuracy < 1.00525017 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 negative rho (up, down): 8.826E-02 0.000E+00 total cpu time spent up to now is 720.5 secs total energy = -329.82412463 Ry Harris-Foulkes estimate = -330.45771584 Ry estimated scf accuracy < 1.34815164 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.4 negative rho (up, down): 8.802E-02 0.000E+00 total cpu time spent up to now is 728.0 secs total energy = -330.10933680 Ry Harris-Foulkes estimate = -330.11681816 Ry estimated scf accuracy < 0.01707712 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 3.0 negative rho (up, down): 8.803E-02 0.000E+00 total cpu time spent up to now is 735.6 secs total energy = -330.11387640 Ry Harris-Foulkes estimate = -330.11407647 Ry estimated scf accuracy < 0.00068710 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.3 negative rho (up, down): 8.814E-02 0.000E+00 total cpu time spent up to now is 743.3 secs total energy = -330.11398052 Ry Harris-Foulkes estimate = -330.11399072 Ry estimated scf accuracy < 0.00001739 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.2 negative rho (up, down): 8.813E-02 0.000E+00 total cpu time spent up to now is 750.8 secs total energy = -330.11398525 Ry Harris-Foulkes estimate = -330.11398510 Ry estimated scf accuracy < 0.00000069 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 758.2 secs total energy = -330.11398534 Ry Harris-Foulkes estimate = -330.11398534 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.2 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 765.7 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-12, avg # of iterations = 2.0 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 773.2 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-13, avg # of iterations = 2.1 negative rho (up, down): 8.812E-02 0.000E+00 total cpu time spent up to now is 780.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.4273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1688 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3377 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5065 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.1688 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688 0.3377 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1688-0.5065 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377 0.3377 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3377-0.5065 ( 3742 PWs) bands (ev): -14.6767 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5065-0.5065 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.1688 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688 0.3377 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.1688-0.5065 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377 0.3377 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1688 0.3377-0.5065 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1688-0.5065-0.5065 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377 0.3377 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3377 0.3377-0.5065 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3377-0.5065-0.5065 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5065-0.5065-0.5065 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 4.8E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92077028 Ry hartree contribution = 72.26329634 Ry xc contribution = -96.80331137 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.812E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 8.812E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000213 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000213 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000213 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 -0.00 -0.00 -0.00 1395.08 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 -0.00 -0.00 -0.00 9550.81 -0.00 -0.00 -0.00 9550.81 corecor stress (kbar) -15527.75 -0.00 -0.00 -0.00 -15527.75 0.00 0.00 0.00 -15527.75 ewald stress (kbar) -23118.16 0.00 0.00 0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 : 22.75s CPU 23.01s WALL ( 2 calls) electrons : 488.14s CPU 496.01s WALL ( 5 calls) update_pot : 38.88s CPU 39.16s WALL ( 3 calls) forces : 70.62s CPU 71.11s WALL ( 5 calls) stress : 165.89s CPU 167.65s WALL ( 5 calls) Called by init_run: wfcinit : 0.73s CPU 0.74s WALL ( 2 calls) potinit : 2.97s CPU 3.02s WALL ( 2 calls) Called by electrons: c_bands : 54.15s CPU 55.18s WALL ( 63 calls) sum_band : 193.28s CPU 196.31s WALL ( 63 calls) v_of_rho : 14.04s CPU 14.82s WALL ( 68 calls) v_h : 0.89s CPU 0.95s WALL ( 68 calls) v_xc : 14.87s CPU 15.68s WALL ( 78 calls) newd : 241.30s CPU 244.05s WALL ( 68 calls) mix_rho : 2.26s CPU 2.28s WALL ( 63 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.63s WALL ( 414 calls) cegterg : 46.61s CPU 47.37s WALL ( 189 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.02s WALL ( 189 calls) addusdens : 177.56s CPU 180.38s WALL ( 63 calls) Called by *egterg: h_psi : 38.03s CPU 38.23s WALL ( 634 calls) s_psi : 2.33s CPU 2.33s WALL ( 634 calls) g_psi : 0.27s CPU 0.32s WALL ( 439 calls) cdiaghg : 0.66s CPU 0.70s WALL ( 619 calls) cegterg:over : 1.83s CPU 1.87s WALL ( 439 calls) cegterg:upda : 1.48s CPU 1.40s WALL ( 439 calls) cegterg:last : 0.76s CPU 0.78s WALL ( 198 calls) Called by h_psi: h_psi:vloc : 33.43s CPU 33.55s WALL ( 634 calls) h_psi:vnl : 4.37s CPU 4.46s WALL ( 634 calls) add_vuspsi : 2.31s CPU 2.33s WALL ( 634 calls) General routines calbec : 2.99s CPU 3.04s WALL ( 853 calls) fft : 9.12s CPU 9.45s WALL ( 1196 calls) ffts : 0.18s CPU 0.18s WALL ( 131 calls) fftw : 33.25s CPU 33.04s WALL ( 29577 calls) interpolate : 1.33s CPU 1.42s WALL ( 131 calls) Parallel routines fft_scatter : 6.32s CPU 6.40s WALL ( 30904 calls) PWSCF : 13m17.77s CPU 13m32.90s WALL This run was terminated on: 19: 5:45 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915758 resources: utime ~6424s, stime ~60s, Rss ~274816, inblocks ~274417, outblocks ~207024 ; . 80 aiida/nodes/41/52/f144-eb81-4696-a158-a09ada8aaee8/path/data-file.xml 1fca8abaa4bd004213337b40604b95f9 f7f62aea7de9981610210b83201d90f8dcc646c5 ? ? ;
T T F F None free 7.912879734856988E+000 7.912879734856988E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143411986E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143411986E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143411986E+000 1.013085373883022E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013085373883022E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.013085373883022E+000 5 3 Ba 1.373270000000000E+002 ba_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 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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 3779 F 118265 29855 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 34 25 4.200000000000000E+001 3.865091322357217E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.688475623138370E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.376951246276741E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.065426869415113E-001 2.777777777777777E-002 0.000000000000000E+000 1.688475623138370E-001 1.688475623138370E-001 1.111111111111111E-001 0.000000000000000E+000 1.688475623138370E-001 3.376951246276741E-001 2.222222222222222E-001 0.000000000000000E+000 1.688475623138370E-001 -5.065426869415113E-001 1.111111111111111E-001 0.000000000000000E+000 3.376951246276741E-001 3.376951246276741E-001 1.111111111111111E-001 0.000000000000000E+000 3.376951246276741E-001 -5.065426869415113E-001 1.111111111111111E-001 0.000000000000000E+000 -5.065426869415113E-001 -5.065426869415113E-001 2.777777777777777E-002 1.688475623138370E-001 1.688475623138370E-001 1.688475623138370E-001 7.407407407407406E-002 1.688475623138370E-001 1.688475623138370E-001 3.376951246276741E-001 2.222222222222222E-001 1.688475623138370E-001 1.688475623138370E-001 -5.065426869415113E-001 1.111111111111111E-001 1.688475623138370E-001 3.376951246276741E-001 3.376951246276741E-001 2.222222222222222E-001 1.688475623138370E-001 3.376951246276741E-001 -5.065426869415113E-001 2.222222222222222E-001 1.688475623138370E-001 -5.065426869415113E-001 -5.065426869415113E-001 5.555555555555554E-002 3.376951246276741E-001 3.376951246276741E-001 3.376951246276741E-001 7.407407407407406E-002 3.376951246276741E-001 3.376951246276741E-001 -5.065426869415113E-001 1.111111111111111E-001 3.376951246276741E-001 -5.065426869415113E-001 -5.065426869415113E-001 5.555555555555554E-002 -5.065426869415113E-001 -5.065426869415113E-001 -5.065426869415113E-001 9.259259259259257E-003 3779 3743 3779 3731 3764 3743 3735 3732 3744 3742 3724 3713 3737 3746 3742 3732 3748 3734 3726 3736 3648
; . 81 aiida/nodes/42/ . . ? ? . . 82 aiida/nodes/42/73/ . . ? ? . . 83 aiida/nodes/42/73/84c5-ab77-4da5-b71c-c0ce72c0bb9f/ . . ? ? . . 84 aiida/nodes/42/73/84c5-ab77-4da5-b71c-c0ce72c0bb9f/path/ . . ? ? . . 85 aiida/nodes/4a/ . . ? ? . . 86 aiida/nodes/4a/7f/ . . ? ? . . 87 aiida/nodes/4a/7f/4e27-3f0c-4cae-b02f-81400acf1873/ . . ? ? . . 88 aiida/nodes/4a/7f/4e27-3f0c-4cae-b02f-81400acf1873/path/ . . ? ? . . 89 aiida/nodes/4b/ . . ? ? . . 90 aiida/nodes/4b/11/ . . ? ? . . 91 aiida/nodes/4b/11/f732-00ea-4ee0-a8f5-6d13dde48d57/ . . ? ? . . 92 aiida/nodes/4b/11/f732-00ea-4ee0-a8f5-6d13dde48d57/path/ . . ? ? . . 93 aiida/nodes/4b/11/f732-00ea-4ee0-a8f5-6d13dde48d57/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ? ;=93NUMPY=01=00F=00{'descr': '=E1=AEq=CCln=B9=3D ; quoted-printable 98 aiida/nodes/4b/11/f732-00ea-4ee0-a8f5-6d13dde48d57/path/energy_ewald.npy d832f6c0008629a33c5cd23085acfe3d b92744c04a7c65834622a7823b6926db3a0f1543 ? ? ;=93NUMPY=01=00F=00{'descr': '=09G=BF3=A4=F8=15>=09G=BF ; quoted-printable 102 aiida/nodes/4b/11/f732-00ea-4ee0-a8f5-6d13dde48d57/path/energy_threshold.npy 4b472c5773c409b498d5a064135597ff a1579decf61366d7d43abcd05bea18604da786fb ? ? ;=93NUMPY=01=00F=00{'descr': '=A4=EA\=A4=3D=10=8F=BF=F9=93|a=3D ; quoted-printable 103 aiida/nodes/4b/11/f732-00ea-4ee0-a8f5-6d13dde48d57/path/energy_xc.npy c2d077cf97b1905d1a39a78ce6b8512d a14cc3714fcbf883bdb6ddc712cf9cbed49ea7f3 ? ? ;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 120 aiida/nodes/4d/90/a0c0-e38a-420a-aa14-91b5f34bd49f/raw_input/aiida.in ff37ff67175e8c8b7f03d11429c5f543 2b381c908924c54740540102815ce979ef42c1ef ? ? ;&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 Ba 137.327 ba_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Sn 2.0666153702 2.0666153702 2.0666153702 O 2.0666153702 2.0666153702 0.0000000000 O 2.0666153702 -0.0000000000 2.0666153702 O 0.0000000000 2.0666153702 2.0666153702 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 ; . 121 aiida/nodes/4d/90/a0c0-e38a-420a-aa14-91b5f34bd49f/raw_input/out/ . . ? ? . . 122 aiida/nodes/4d/90/a0c0-e38a-420a-aa14-91b5f34bd49f/raw_input/pseudo/ . . ? ? . . 123 aiida/nodes/52/ . . ? ? . . 124 aiida/nodes/52/e8/ . . ? ? . . 125 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/ . . ? ? . . 126 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/path/ . . ? ? . . 127 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/ . . ? ? . . 128 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/.aiida/ . . ? ? . . 129 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/.aiida/calcinfo.json 851ce871556d298d63480df7bb0cb494 ec406406f7f61b5f0683ec962b535a04f649269a ? ? '{"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/d7/58/a28b-cc0c-49b5-b02f-d1eb1354aaf5/path/ba_pbesol_v1.uspp.F.UPF", "./pseudo/ba_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_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": "52e8f0c4-33f5-4b6a-bbd9-a35a87074136"}' . 130 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/.aiida/job_tmpl.json 46a818da0748eab8ade12c6cd303bcba 5283f9097e1acdaff5e5e14dcbdcf2db19328ebb ? ? '{"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-34680", "stdin_name": null}' . 131 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/_aiidasubmit.sh 1cb6cba06e9b3455b8c0c8ed15acef9a 306cf63a20928955b32aae1d6b9314398c820b0b ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34680" #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' ; . 132 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/aiida.in 97e5a7574e4c9c6249859e309a6823e4 8f24819456f9675e0dab3050e46d6f680dcd1cbe ? ? ;&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 Ba 137.327 ba_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Sn 2.0936578050 2.0936578050 2.0936578050 O 2.0936578050 2.0936578050 0.0000000000 O 2.0936578050 0.0000000000 2.0936578050 O 0.0000000000 2.0936578050 2.0936578050 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1873156100 0.0000000000 0.0000000000 0.0000000000 4.1873156100 0.0000000000 0.0000000000 0.0000000000 4.1873156100 ; . 133 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/out/ . . ? ? . . 134 aiida/nodes/52/e8/f0c4-33f5-4b6a-bbd9-a35a87074136/raw_input/pseudo/ . . ? ? . . 135 aiida/nodes/6a/ . . ? ? . . 136 aiida/nodes/6a/e4/ . . ? ? . . 137 aiida/nodes/6a/e4/253c-ec2b-4752-85f9-6f26d4283a08/ . . ? ? . . 138 aiida/nodes/6a/e4/253c-ec2b-4752-85f9-6f26d4283a08/path/ . . ? ? . . 139 aiida/nodes/6d/ . . ? ? . . 140 aiida/nodes/6d/8e/ . . ? ? . . 141 aiida/nodes/6d/8e/0deb-55f4-4860-8162-a5fb3cc9aca5/ . . ? ? . . 142 aiida/nodes/6d/8e/0deb-55f4-4860-8162-a5fb3cc9aca5/path/ . . ? ? . . 143 aiida/nodes/76/ . . ? ? . . 144 aiida/nodes/76/09/ . . ? ? . . 145 aiida/nodes/76/09/6c7e-529f-436a-bcaf-2943c3dbc44e/ . . ? ? . . 146 aiida/nodes/76/09/6c7e-529f-436a-bcaf-2943c3dbc44e/path/ . . ? ? . . 147 aiida/nodes/7e/ . . ? ? . . 148 aiida/nodes/7e/31/ . . ? ? . . 149 aiida/nodes/7e/31/e052-c33d-4b89-9a06-fcf50305ca66/ . . ? ? . . 150 aiida/nodes/7e/31/e052-c33d-4b89-9a06-fcf50305ca66/path/ . . ? ? . . 151 aiida/nodes/84/ . . ? ? . . 152 aiida/nodes/84/b7/ . . ? ? . . 153 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/ . . ? ? . . 154 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/path/ . . ? ? . . 155 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/ . . ? ? . . 156 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/.aiida/ . . ? ? . . 157 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/.aiida/calcinfo.json 2dda52a06e1167a83436b8312f86ec08 819acfd1bc31f44f24d2ffd8a0325c8deae5de45 ? ? '{"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/d7/58/a28b-cc0c-49b5-b02f-d1eb1354aaf5/path/ba_pbesol_v1.uspp.F.UPF", "./pseudo/ba_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_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": "84b7d50a-636f-4759-bf6b-76bccea6a79f"}' . 158 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/.aiida/job_tmpl.json 7877b4bdecb1cf2f9c8838fd4d3da9c5 436015c4b12f4457a2b8d169e547c761e9ee94b4 ? ? '{"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-35624", "stdin_name": null}' . 159 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/_aiidasubmit.sh 261c945f7bf975a3e73177457a2c69fa 15df71759cb95f97e64e40cb2d346d36c2a4d8f6 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35624" #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' ; . 160 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/aiida.in 962f1d4cdbbfbc348c33aa9de6b55051 4057c0a236413dfe002fc68758266e7e1cfe7b34 ? ? ;&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 Ba 137.327 ba_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Ba 0.0000000000 0.0000000000 0.0000000000 Sn 2.0666153702 2.0666153702 2.0666153702 O 2.0666153702 2.0666153702 0.0000000000 O 2.0666153702 0.0000000000 2.0666153702 O 0.0000000000 2.0666153702 2.0666153702 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 0.0000000000 0.0000000000 0.0000000000 4.1332307404 ; . 161 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/out/ . . ? ? . . 162 aiida/nodes/84/b7/d50a-636f-4759-bf6b-76bccea6a79f/raw_input/pseudo/ . . ? ? . . 163 aiida/nodes/85/ . . ? ? . . 164 aiida/nodes/85/c2/ . . ? ? . . 165 aiida/nodes/85/c2/f4dc-b6ec-4035-aed6-157944e0198b/ . . ? ? . . 166 aiida/nodes/85/c2/f4dc-b6ec-4035-aed6-157944e0198b/path/ . . ? ? . . 167 aiida/nodes/85/c2/f4dc-b6ec-4035-aed6-157944e0198b/path/kpoints.npy a23d573c8897804d01fd4c682b8942e2 ef326913e013a686245bb62e3b93ae9ed719724c ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP+1t+eVKZs//7W3 55Upmz//tbfnlSmbP/+1t+eVKZs//7W355Upmz//tbfnlSmbPwK2t+eVKas/Ara355Upqz8Ctrfn lSmrP4PIyW0wX7S/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/tbfnlSmbP/+1t+eV KZs//7W355Upmz8CtrfnlSmrPwK2t+eVKas/g8jJbTBftL//tbfnlSmbP/+1t+eVKZs//7W355Up mz8CtrfnlSmrPwK2t+eVKas/g8jJbTBftL8CtrfnlSmrPwK2t+eVKas/g8jJbTBftL+DyMltMF+0 vwAAAAAAAAAA/7W355Upmz8CtrfnlSmrP4PIyW0wX7S//7W355Upmz8CtrfnlSmrP4PIyW0wX7S/ Ara355Upqz+DyMltMF+0v4PIyW0wX7S//7W355Upmz8CtrfnlSmrP4PIyW0wX7S/Ara355Upqz+D yMltMF+0v4PIyW0wX7S/Ara355Upqz+DyMltMF+0v4PIyW0wX7S/g8jJbTBftL8= ; base64 168 aiida/nodes/85/c2/f4dc-b6ec-4035-aed6-157944e0198b/path/weights.npy 787c8e051634d161bc5a0a317da15da4 8d88a37e519b676804c503d751a79b3a967865cd ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIwLCksIH0gICAgICAgICAgIApnL6G9hPaCPxrHcRzHcaw/GsdxHMdxrD8ax3Ecx3GcPxzH cRzHcbw/HMdxHMdxzD8cx3Ecx3G8PxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9rI/HMdx HMdxzD8cx3Ecx3G8PxzHcRzHccw/HMdxHMdxzD8ax3Ecx3GsP2cvob2E9rI/HMdxHMdxvD8ax3Ec x3GsP2cvob2E9oI/ ; base64 169 aiida/nodes/8e/ . . ? ? . . 170 aiida/nodes/8e/86/ . . ? ? . . 171 aiida/nodes/8e/86/e4dc-357b-4867-9e21-d781f6241f31/ . . ? ? . . 172 aiida/nodes/8e/86/e4dc-357b-4867-9e21-d781f6241f31/path/ . . ? ? . . 173 aiida/nodes/8e/ed/ . . ? ? . . 174 aiida/nodes/8e/ed/79ff-6de2-407b-98ed-8c0b7b3a8bd5/ . . ? ? . . 175 aiida/nodes/8e/ed/79ff-6de2-407b-98ed-8c0b7b3a8bd5/path/ . . ? ? . . 176 aiida/nodes/92/ . . ? ? . . 177 aiida/nodes/92/4d/ . . ? ? . . 178 aiida/nodes/92/4d/41f7-75d1-4d09-83a9-105f0bcd6335/ . . ? ? . . 179 aiida/nodes/92/4d/41f7-75d1-4d09-83a9-105f0bcd6335/path/ . . ? ? . . 180 aiida/nodes/92/4d/41f7-75d1-4d09-83a9-105f0bcd6335/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 181 aiida/nodes/92/4d/41f7-75d1-4d09-83a9-105f0bcd6335/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 182 aiida/nodes/92/4d/41f7-75d1-4d09-83a9-105f0bcd6335/path/aiida.out e550ba1df552cc59dcff3271ee0b4a99 72f27e68970e18a6feef517d3fc076b5d9fd4859 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19:16:20 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 2917 1177 349 118265 29855 4945 Generating pointlists ... new r_m : 0.2917 (alat units) 2.2782 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.6110 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.6110 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Ba 0.500 O 0.500 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.90 Mb ( 118265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.071915 Check: negative starting charge=(component2): -0.023945 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 7.369E-02 2.454E-02 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 17.7 secs per-process dynamical memory: 108.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 5.315E-02 3.760E-02 Magnetic moment per site: atom: 1 charge: 6.9843 magn: 1.0662 constr: 0.0000 atom: 2 charge: 9.6290 magn: 0.2713 constr: 0.0000 atom: 3 charge: 5.7921 magn: 0.9745 constr: 0.0000 atom: 4 charge: 5.7921 magn: 0.9745 constr: 0.0000 atom: 5 charge: 5.7921 magn: 0.9745 constr: 0.0000 total cpu time spent up to now is 28.0 secs total energy = -329.57645696 Ry Harris-Foulkes estimate = -329.32821298 Ry estimated scf accuracy < 1.46001712 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.75 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 2.7 negative rho (up, down): 4.955E-02 3.944E-02 Magnetic moment per site: atom: 1 charge: 7.0780 magn: 0.6530 constr: 0.0000 atom: 2 charge: 9.7544 magn: 0.1570 constr: 0.0000 atom: 3 charge: 5.5505 magn: 0.6737 constr: 0.0000 atom: 4 charge: 5.5505 magn: 0.6737 constr: 0.0000 atom: 5 charge: 5.5505 magn: 0.6737 constr: 0.0000 total cpu time spent up to now is 38.5 secs total energy = -329.75779375 Ry Harris-Foulkes estimate = -330.27636509 Ry estimated scf accuracy < 1.14411695 Ry total magnetization = 0.13 Bohr mag/cell absolute magnetization = 0.96 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 2.1 negative rho (up, down): 4.479E-02 4.312E-02 Magnetic moment per site: atom: 1 charge: 7.0459 magn: 0.0484 constr: 0.0000 atom: 2 charge: 9.7459 magn: -0.0110 constr: 0.0000 atom: 3 charge: 5.6372 magn: 0.1724 constr: 0.0000 atom: 4 charge: 5.6372 magn: 0.1724 constr: 0.0000 atom: 5 charge: 5.6372 magn: 0.1724 constr: 0.0000 total cpu time spent up to now is 48.7 secs total energy = -330.09073482 Ry Harris-Foulkes estimate = -330.08040392 Ry estimated scf accuracy < 0.11291878 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.67 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.2 negative rho (up, down): 4.394E-02 4.398E-02 Magnetic moment per site: atom: 1 charge: 7.0472 magn: -0.0503 constr: 0.0000 atom: 2 charge: 9.7189 magn: -0.0268 constr: 0.0000 atom: 3 charge: 5.6421 magn: 0.0361 constr: 0.0000 atom: 4 charge: 5.6421 magn: 0.0361 constr: 0.0000 atom: 5 charge: 5.6421 magn: 0.0361 constr: 0.0000 total cpu time spent up to now is 59.0 secs total energy = -330.11212574 Ry Harris-Foulkes estimate = -330.11057026 Ry estimated scf accuracy < 0.00377557 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.28 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 4.2 negative rho (up, down): 4.410E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0505 magn: -0.0042 constr: 0.0000 atom: 2 charge: 9.7213 magn: -0.0003 constr: 0.0000 atom: 3 charge: 5.6388 magn: 0.0019 constr: 0.0000 atom: 4 charge: 5.6388 magn: 0.0019 constr: 0.0000 atom: 5 charge: 5.6388 magn: 0.0019 constr: 0.0000 total cpu time spent up to now is 69.8 secs total energy = -330.11371973 Ry Harris-Foulkes estimate = -330.11333039 Ry estimated scf accuracy < 0.00026882 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 4.0 negative rho (up, down): 4.406E-02 4.404E-02 Magnetic moment per site: atom: 1 charge: 7.0486 magn: -0.0016 constr: 0.0000 atom: 2 charge: 9.7211 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6398 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 80.7 secs total energy = -330.11397789 Ry Harris-Foulkes estimate = -330.11398570 Ry estimated scf accuracy < 0.00001964 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.5 negative rho (up, down): 4.406E-02 4.405E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: -0.0003 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 91.1 secs total energy = -330.11398481 Ry Harris-Foulkes estimate = -330.11398574 Ry estimated scf accuracy < 0.00000298 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 = 7.10E-09, avg # of iterations = 1.9 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0492 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 101.4 secs total energy = -330.11398532 Ry Harris-Foulkes estimate = -330.11398533 Ry estimated scf accuracy < 0.00000007 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 = 1.57E-10, avg # of iterations = 3.0 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 111.9 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 2.3 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 122.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7797 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0207 0.0207 0.0798 5.4179 5.4472 5.4472 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7395 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2524 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2263 9.2263 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3022 5.3022 5.4055 7.8025 8.2909 8.8825 8.8825 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1347 -4.8069 0.0115 0.0680 0.1745 4.6781 5.4470 6.2425 8.4114 8.5453 8.8125 9.0234 9.3404 9.6113 12.5017 15.6386 15.8113 17.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8588 0.0638 0.1665 0.2454 4.2531 5.4273 6.7625 7.8486 8.3789 8.7025 9.0045 9.0830 9.5086 14.0451 16.4112 16.8612 17.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7051 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9510 -6.3648 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6927 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0005 0.1491 0.2394 3.6272 5.5679 7.4329 7.9347 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6768 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7333 -6.4448 -5.4494 0.0167 0.0476 0.2771 3.4402 5.6394 7.2615 8.2871 8.5016 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6625 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4853 -6.4853 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0134 0.0134 0.2781 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7093 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8880 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3863 15.3169 17.1933 17.2468 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7800 -9.7729 -9.7714 -6.9999 -6.0172 -5.4915 -0.0754 -0.0417 0.2368 2.8520 6.6246 7.5604 7.9878 8.3605 8.4369 9.2044 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6901 -6.4312 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7211 7.5145 8.2872 8.4001 8.6997 9.1190 9.3386 9.7881 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9955 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2245 -0.2245 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7490 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6395 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1059 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2282 -0.3435 -0.3435 -0.2753 1.4473 8.1874 8.4854 8.4854 8.5573 9.3133 9.7136 9.7136 10.0189 15.5766 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1054 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7797 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6258 0.0207 0.0207 0.0798 5.4179 5.4472 5.4472 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7395 -10.5379 -10.3294 -9.7691 -9.7691 -9.7545 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2524 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1891 0.1891 0.3192 5.3021 5.3021 5.4055 7.8025 8.2909 8.8825 8.8825 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8125 9.0234 9.3404 9.6113 12.5017 15.6386 15.8113 17.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8486 8.3789 8.7025 9.0045 9.0830 9.5086 14.0451 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7051 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1273 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1491 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6768 -10.4294 -10.0889 -9.7809 -9.7723 -9.7675 -6.7333 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6625 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0134 0.0134 0.2781 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7093 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4153 9.4359 14.2911 16.6262 16.8981 18.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0166 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3547 -10.1682 -9.7799 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2368 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6901 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3386 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2245 -0.2245 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7490 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6395 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1059 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1054 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5175 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 7.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92075326 Ry hartree contribution = 72.26327869 Ry xc contribution = -96.80331074 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 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): 4.406E-02 4.406E-02 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 4.406E-02 4.406E-02 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000212 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000212 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000212 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.09 -0.00 -0.00 -0.00 1395.09 -0.00 -0.00 -0.00 1395.09 nonloc. stress (kbar) 3965.35 0.00 0.00 0.00 3965.35 0.00 0.00 0.00 3965.35 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 -0.00 -0.00 -0.00 -15527.75 0.00 -0.00 0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 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 = -330.1139853489 Ry Begin final coordinates new unit-cell volume = 476.50291 a.u.^3 ( 70.61045 Ang^3 ) CELL_PARAMETERS (angstrom) 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 0.000000000 0.000000000 0.000000000 4.133230740 ATOMIC_POSITIONS (angstrom) Ba 0.000000000 0.000000000 0.000000000 Sn 2.066615370 2.066615370 2.066615370 O 2.066615370 2.066615370 0.000000000 O 2.066615370 0.000000000 2.066615370 O 0.000000000 2.066615370 2.066615370 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 2917 1177 349 118265 29855 4945 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.8107 a.u. unit-cell volume = 476.5029 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.810674 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 Ba read from file: ./pseudo/ba_pbesol_v1.uspp.F.UPF MD5 check sum: b6e8f26db916feaf33b5753ef1c17404 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.700 1.700 1.700 1.700 1.700 1.700 1.700 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 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 = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Ba 0.500 O 0.500 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Sn 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: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 3779, 25) NL pseudopotentials 4.73 Mb ( 3779, 82) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.90 Mb ( 118265) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 3779, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 82, 25) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.071915 Check: negative starting charge=(component2): -0.023945 starting charge 40.98614, renormalised to 42.00000 negative rho (up, down): 7.369E-02 2.454E-02 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 198.8 secs per-process dynamical memory: 101.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.9 negative rho (up, down): 5.278E-02 3.721E-02 Magnetic moment per site: atom: 1 charge: 6.9815 magn: 1.0661 constr: 0.0000 atom: 2 charge: 9.6366 magn: 0.2720 constr: 0.0000 atom: 3 charge: 5.7855 magn: 0.9709 constr: 0.0000 atom: 4 charge: 5.7855 magn: 0.9709 constr: 0.0000 atom: 5 charge: 5.7855 magn: 0.9709 constr: 0.0000 total cpu time spent up to now is 211.4 secs total energy = -329.61260484 Ry Harris-Foulkes estimate = -329.33586999 Ry estimated scf accuracy < 1.42850667 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 1.71 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.5 negative rho (up, down): 4.932E-02 3.924E-02 Magnetic moment per site: atom: 1 charge: 7.0767 magn: 0.6455 constr: 0.0000 atom: 2 charge: 9.7555 magn: 0.1547 constr: 0.0000 atom: 3 charge: 5.5499 magn: 0.6640 constr: 0.0000 atom: 4 charge: 5.5499 magn: 0.6640 constr: 0.0000 atom: 5 charge: 5.5499 magn: 0.6640 constr: 0.0000 total cpu time spent up to now is 221.9 secs total energy = -329.77786551 Ry Harris-Foulkes estimate = -330.25391487 Ry estimated scf accuracy < 1.05265483 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 0.95 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 2.0 negative rho (up, down): 4.477E-02 4.310E-02 Magnetic moment per site: atom: 1 charge: 7.0481 magn: 0.0428 constr: 0.0000 atom: 2 charge: 9.7431 magn: -0.0125 constr: 0.0000 atom: 3 charge: 5.6378 magn: 0.1663 constr: 0.0000 atom: 4 charge: 5.6378 magn: 0.1663 constr: 0.0000 atom: 5 charge: 5.6378 magn: 0.1663 constr: 0.0000 total cpu time spent up to now is 232.2 secs total energy = -330.09040252 Ry Harris-Foulkes estimate = -330.08297851 Ry estimated scf accuracy < 0.11578278 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.66 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.0 negative rho (up, down): 4.396E-02 4.397E-02 Magnetic moment per site: atom: 1 charge: 7.0474 magn: -0.0490 constr: 0.0000 atom: 2 charge: 9.7186 magn: -0.0261 constr: 0.0000 atom: 3 charge: 5.6424 magn: 0.0351 constr: 0.0000 atom: 4 charge: 5.6424 magn: 0.0351 constr: 0.0000 atom: 5 charge: 5.6424 magn: 0.0351 constr: 0.0000 total cpu time spent up to now is 242.4 secs total energy = -330.11226718 Ry Harris-Foulkes estimate = -330.11064059 Ry estimated scf accuracy < 0.00334212 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-06, avg # of iterations = 4.2 negative rho (up, down): 4.408E-02 4.407E-02 Magnetic moment per site: atom: 1 charge: 7.0503 magn: -0.0053 constr: 0.0000 atom: 2 charge: 9.7216 magn: -0.0008 constr: 0.0000 atom: 3 charge: 5.6386 magn: 0.0021 constr: 0.0000 atom: 4 charge: 5.6386 magn: 0.0021 constr: 0.0000 atom: 5 charge: 5.6386 magn: 0.0021 constr: 0.0000 total cpu time spent up to now is 253.3 secs total energy = -330.11372708 Ry Harris-Foulkes estimate = -330.11337003 Ry estimated scf accuracy < 0.00028784 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 2.9 negative rho (up, down): 4.406E-02 4.404E-02 Magnetic moment per site: atom: 1 charge: 7.0487 magn: -0.0011 constr: 0.0000 atom: 2 charge: 9.7210 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6398 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6398 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 263.9 secs total energy = -330.11397508 Ry Harris-Foulkes estimate = -330.11398597 Ry estimated scf accuracy < 0.00002794 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 2.5 negative rho (up, down): 4.406E-02 4.405E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: -0.0003 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 274.3 secs total energy = -330.11398480 Ry Harris-Foulkes estimate = -330.11398593 Ry estimated scf accuracy < 0.00000333 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 = 7.92E-09, avg # of iterations = 2.1 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0492 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 284.6 secs total energy = -330.11398531 Ry Harris-Foulkes estimate = -330.11398534 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.0 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 295.2 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 7.8E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 2.0 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: 0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 305.4 secs total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-13, avg # of iterations = 2.5 negative rho (up, down): 4.406E-02 4.406E-02 Magnetic moment per site: atom: 1 charge: 7.0491 magn: -0.0000 constr: 0.0000 atom: 2 charge: 9.7212 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6395 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6395 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 315.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5016 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1274 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4418 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4295 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4152 9.4359 14.2911 16.6262 16.8981 18.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6795 -10.3548 -10.1682 -9.7800 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6507 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0955 8.0955 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -14.7994 -10.5408 -10.5408 -9.7551 -9.7551 -9.7551 -7.5434 -4.6322 -4.6322 -0.0319 -0.0319 -0.0319 5.4796 5.4796 5.4796 8.9901 8.9901 8.9901 9.5446 9.5446 9.5446 10.7871 14.9003 14.9003 17.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0805 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -14.7796 -10.5398 -10.4713 -9.7598 -9.7598 -9.7549 -7.4984 -4.9892 -4.6259 0.0208 0.0208 0.0798 5.4179 5.4471 5.4471 8.7918 8.8906 8.9083 8.9083 9.4503 9.4503 11.8646 15.3410 15.3596 17.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3731 PWs) bands (ev): -14.7394 -10.5379 -10.3295 -9.7691 -9.7691 -9.7546 -7.2999 -5.7703 -4.6130 0.1311 0.1311 0.2525 5.3588 5.3588 5.3814 8.1265 8.4454 8.8284 8.8284 9.2262 9.2262 13.7079 16.2569 16.4181 17.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3764 PWs) bands (ev): -14.7190 -10.5369 -10.2578 -9.7737 -9.7737 -9.7544 -7.0201 -6.3255 -4.6065 0.1892 0.1892 0.3192 5.3021 5.3021 5.4055 7.8025 8.2908 8.8824 8.8824 9.0419 9.0419 14.8434 16.7623 17.0478 17.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3743 PWs) bands (ev): -14.7613 -10.5059 -10.4314 -9.7639 -9.7598 -9.7593 -7.4500 -5.1348 -4.8069 0.0115 0.0680 0.1745 4.6780 5.4470 6.2425 8.4114 8.5453 8.8124 9.0233 9.3404 9.6113 12.5017 15.6386 15.8113 17.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3735 PWs) bands (ev): -14.7240 -10.4924 -10.2926 -9.7721 -9.7687 -9.7590 -7.2462 -5.8147 -4.8589 0.0638 0.1665 0.2454 4.2531 5.4272 6.7625 7.8485 8.3789 8.7025 9.0045 9.0830 9.5086 14.0450 16.4112 16.8613 17.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.7050 -10.4900 -10.2169 -9.7762 -9.7733 -9.7587 -6.9511 -6.3649 -4.8568 0.1274 0.2179 0.2231 4.1418 5.4060 6.8997 7.6223 8.3884 8.7645 8.8581 9.0157 9.3355 15.1277 16.9442 17.4676 18.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3744 PWs) bands (ev): -14.6926 -10.4417 -10.1689 -9.7780 -9.7681 -9.7676 -7.0450 -6.0440 -5.3025 -0.0004 0.1492 0.2394 3.6272 5.5679 7.4329 7.9346 8.4716 8.4951 8.7716 9.2168 9.7709 15.0680 16.8359 17.9959 17.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -14.6767 -10.4295 -10.0889 -9.7809 -9.7723 -9.7675 -6.7334 -6.4448 -5.4495 0.0167 0.0477 0.2771 3.4402 5.6394 7.2615 8.2871 8.5015 8.5140 8.7376 9.2522 9.7761 15.9870 17.3677 17.6628 18.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -14.6624 -10.4121 -10.0044 -9.7831 -9.7718 -9.7718 -6.4854 -6.4854 -5.8916 -0.0328 -0.0328 0.3075 3.2171 5.7740 7.1044 8.3517 8.3517 8.9139 8.9139 9.3010 9.9754 16.6646 17.7478 18.0379 18.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3713 PWs) bands (ev): -14.7441 -10.4304 -10.4304 -9.7641 -9.7641 -9.7630 -7.3997 -5.1189 -5.1189 0.0135 0.0135 0.2782 4.0347 6.2348 6.2348 8.0812 8.5229 8.5229 9.2293 9.5291 9.5291 12.9721 15.9985 15.9985 17.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3737 PWs) bands (ev): -14.7092 -10.4283 -10.2730 -9.7739 -9.7706 -9.7635 -7.1941 -5.8324 -5.0869 0.0160 0.0401 0.3049 3.5165 6.2067 7.0459 7.7260 8.3264 8.5290 9.2097 9.4152 9.4359 14.2911 16.6262 16.8981 18.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3746 PWs) bands (ev): -14.6916 -10.4272 -10.1913 -9.7787 -9.7741 -9.7634 -6.8881 -6.3863 -5.0706 0.0167 0.1243 0.2265 3.3694 6.1871 7.2954 7.6202 8.2955 8.7552 9.1088 9.1111 9.3862 15.3169 17.1933 17.2469 17.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3742 PWs) bands (ev): -14.6794 -10.3548 -10.1682 -9.7800 -9.7729 -9.7714 -6.9999 -6.0173 -5.4915 -0.0754 -0.0417 0.2369 2.8520 6.6246 7.5604 7.9877 8.3605 8.4369 9.2043 9.4118 9.7470 15.1088 16.9011 17.3523 17.9390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3732 PWs) bands (ev): -14.6644 -10.3416 -10.0861 -9.7835 -9.7762 -9.7727 -6.6902 -6.4313 -5.5894 -0.1053 -0.0560 0.1560 2.6391 6.7210 7.5145 8.2872 8.4001 8.6997 9.1190 9.3385 9.7880 15.8974 17.1143 17.2393 17.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -14.6506 -10.3198 -10.0043 -9.7858 -9.7774 -9.7774 -6.4547 -6.4547 -5.9956 -0.1382 -0.1382 0.0977 2.3919 6.9074 7.4770 8.3962 8.3962 9.1615 9.1615 9.3051 9.9898 16.3106 17.0543 17.0543 18.0295 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -14.6529 -10.1666 -10.1666 -9.7835 -9.7835 -9.7785 -6.8385 -5.9625 -5.9625 -0.2244 -0.2244 0.0460 2.0412 7.8225 8.0954 8.0954 8.4141 8.4141 9.6505 9.6505 9.7489 15.3035 16.5906 16.5906 18.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3726 PWs) bands (ev): -14.6394 -10.1659 -10.0642 -9.7888 -9.7841 -9.7832 -6.5629 -6.4047 -5.9344 -0.2986 -0.2517 -0.1058 1.7606 7.9771 8.1487 8.4084 8.4328 8.9397 9.6057 9.6251 9.8618 15.6296 16.1501 16.3120 18.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3736 PWs) bands (ev): -14.6269 -10.1170 -10.0041 -9.7911 -9.7884 -9.7884 -6.3918 -6.3918 -6.2283 -0.3435 -0.3435 -0.2753 1.4473 8.1873 8.4854 8.4854 8.5573 9.3132 9.7136 9.7136 10.0189 15.5767 15.7514 15.7514 18.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -14.6149 -10.0039 -10.0039 -9.7939 -9.7939 -9.7939 -6.3595 -6.3595 -6.3595 -0.4438 -0.4438 -0.4438 1.1053 8.5305 8.5305 8.5305 9.3174 9.3174 10.0337 10.0337 10.0337 15.1828 15.1828 15.1828 18.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5174 ev ! total energy = -330.11398535 Ry Harris-Foulkes estimate = -330.11398535 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -80.92077835 Ry hartree contribution = 72.26330635 Ry xc contribution = -96.80331331 Ry ewald contribution = -224.65314837 Ry smearing contrib. (-TS) = -0.00005167 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.406E-02 4.406E-02 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 4.406E-02 4.406E-02 total stress (Ry/bohr**3) (kbar) P= -0.31 -0.00000210 0.00000000 0.00000000 -0.31 0.00 0.00 0.00000000 -0.00000210 0.00000000 0.00 -0.31 0.00 0.00000000 0.00000000 -0.00000210 0.00 0.00 -0.31 kinetic stress (kbar) 16298.03 0.00 0.00 0.00 16298.03 0.00 0.00 0.00 16298.03 local stress (kbar) 1395.08 -0.00 -0.00 -0.00 1395.08 -0.00 -0.00 -0.00 1395.08 nonloc. stress (kbar) 3965.36 0.00 0.00 0.00 3965.36 0.00 0.00 0.00 3965.36 hartree stress (kbar) 7436.33 0.00 0.00 0.00 7436.33 -0.00 0.00 -0.00 7436.33 exc-cor stress (kbar) 9550.81 0.00 0.00 0.00 9550.81 0.00 0.00 0.00 9550.81 corecor stress (kbar) -15527.75 0.00 -0.00 0.00 -15527.75 0.00 -0.00 0.00 -15527.75 ewald stress (kbar) -23118.16 -0.00 0.00 -0.00 -23118.16 0.00 0.00 0.00 -23118.16 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 24.84s CPU 25.14s WALL ( 2 calls) electrons : 219.32s CPU 221.66s WALL ( 2 calls) forces : 31.54s CPU 31.74s WALL ( 2 calls) stress : 83.18s CPU 83.88s WALL ( 2 calls) Called by init_run: wfcinit : 1.25s CPU 1.28s WALL ( 2 calls) potinit : 3.51s CPU 3.58s WALL ( 2 calls) Called by electrons: c_bands : 33.76s CPU 34.00s WALL ( 21 calls) sum_band : 89.71s CPU 90.57s WALL ( 21 calls) v_of_rho : 11.27s CPU 11.40s WALL ( 23 calls) v_h : 0.36s CPU 0.37s WALL ( 23 calls) v_xc : 12.66s CPU 12.82s WALL ( 27 calls) newd : 90.67s CPU 91.65s WALL ( 23 calls) mix_rho : 1.49s CPU 1.49s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.93s WALL ( 240 calls) cegterg : 28.73s CPU 28.89s WALL ( 105 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 105 calls) addusdens : 80.73s CPU 81.56s WALL ( 21 calls) Called by *egterg: h_psi : 23.80s CPU 23.99s WALL ( 418 calls) s_psi : 1.38s CPU 1.39s WALL ( 418 calls) g_psi : 0.18s CPU 0.19s WALL ( 303 calls) cdiaghg : 0.56s CPU 0.51s WALL ( 408 calls) cegterg:over : 1.19s CPU 1.17s WALL ( 303 calls) cegterg:upda : 0.96s CPU 0.95s WALL ( 303 calls) cegterg:last : 0.45s CPU 0.44s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 20.96s CPU 21.13s WALL ( 418 calls) h_psi:vnl : 2.66s CPU 2.70s WALL ( 418 calls) add_vuspsi : 1.41s CPU 1.43s WALL ( 418 calls) General routines calbec : 1.75s CPU 1.78s WALL ( 543 calls) fft : 6.34s CPU 6.34s WALL ( 781 calls) ffts : 0.15s CPU 0.13s WALL ( 88 calls) fftw : 19.96s CPU 19.83s WALL ( 17631 calls) interpolate : 1.05s CPU 1.03s WALL ( 88 calls) Parallel routines fft_scatter : 4.05s CPU 4.10s WALL ( 18500 calls) PWSCF : 5m59.51s CPU 6m 5.57s WALL This run was terminated on: 19:22:25 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915978 resources: utime ~2898s, stime ~18s, Rss ~289320, inblocks ~236163, outblocks ~234919 ; . 183 aiida/nodes/92/4d/41f7-75d1-4d09-83a9-105f0bcd6335/path/data-file.xml 260a0d9c23859ea6763e654366bec518 f0479e430314475afb0315040e055265dfe4de5b ? ? ;
T T F F None free 7.810674143380156E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.810674143380156E+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 Ba 1.373270000000000E+002 ba_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_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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3742 3724 3713 3737 3746 3742 3732 3748 3734 3726 3736 3648
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3.07498855867E-06 3.29084631887E-06 3.52185181721E-06 3.76906768695E-06 4.03363106305E-06 4.31675883300E-06 4.61975320790E-06 4.94400770641E-06 5.29101354309E-06 5.66236650145E-06 6.05977423701E-06 6.48506412032E-06 6.94019161818E-06 7.42724935000E-06 7.94847649120E-06 8.50626929749E-06 9.10319193631E-06 9.74198829587E-06 1.04255945668E-05 1.11571527598E-05 1.19400250210E-05 1.27778091453E-05 1.36743550292E-05 1.46337823049E-05 1.56604992955E-05 1.67592231255E-05 1.79350014385E-05 1.91932354418E-05 2.05397047405E-05 2.19805937146E-05 2.35225199706E-05 2.51725645058E-05 2.69383042402E-05 2.88278467729E-05 3.08498671620E-05 3.30136480973E-05 3.53291220195E-05 3.78069166960E-05 4.04584038579E-05 4.32957511209E-05 4.63319776608E-05 4.95810137926E-05 5.30577644350E-05 5.67781775139E-05 6.07593164545E-05 6.50194384241E-05 6.95780774602E-05 7.44561337833E-05 7.96759690222E-05 8.52615082860E-05 9.12383493865E-05 9.76338791677E-05 1.04477398950E-04 1.11800257069E-04 1.19635992709E-04 1.28020487771E-04 1.36992130537E-04 1.46591990156E-04 1.56864003524E-04 1.67855174718E-04 1.79615788941E-04 1.92199640184E-04 2.05664276680E-04 2.20071259540E-04 2.35486445675E-04 2.51980281326E-04 2.69628126709E-04 2.88510591177E-04 3.08713904053E-04 3.30330298203E-04 3.53458432953E-04 3.78203833441E-04 4.04679372829E-04 4.33005774872E-04 4.63312164257E-04 4.95736641314E-04 5.30426909748E-04 5.67540933561E-04 6.07247653410E-04 6.49727736836E-04 6.95174395959E-04 7.43794243682E-04 7.95808226396E-04 8.51452603960E-04 9.10980006159E-04 9.74660561998E-04 1.04278309406E-03 1.11565641205E-03 1.19361067313E-03 1.27699885583E-03 1.36619831141E-03 1.46161244247E-03 1.56367247048E-03 1.67283934764E-03 1.78960576972E-03 1.91449835173E-03 2.04807991956E-03 2.19095198427E-03 2.34375734974E-03 2.50718292488E-03 2.68196268908E-03 2.86888088494E-03 3.06877539352E-03 3.28254134550E-03 3.51113497149E-03 3.75557768136E-03 4.01696044020E-03 4.29644838920E-03 4.59528580343E-03 4.91480132396E-03 5.25641356869E-03 5.62163704970E-03 6.01208851462E-03 6.42949363202E-03 6.87569414721E-03 7.35265542487E-03 7.86247451126E-03 8.40738863087E-03 8.98978425379E-03 9.61220664832E-03 1.02773700590E-02 1.09881684312E-02 1.17476867901E-02 1.25592132775E-02 1.34262518325E-02 1.43525356438E-02 1.53420412747E-02 1.63990036228E-02 1.75279316112E-02 1.87336247661E-02 2.00211905722E-02 2.13960627731E-02 2.28640204767E-02 2.44312082536E-02 2.61041570633E-02 2.78898061930E-02 2.97955260305E-02 3.18291418478E-02 3.39989583930E-02 3.63137854520E-02 3.87829641573E-02 4.14163941739E-02 4.42245615302E-02 4.72185671203E-02 5.04101557520E-02 5.38117455149E-02 5.74364574916E-02 6.12981453882E-02 6.54114251093E-02 6.97917037425E-02 7.44552079204E-02 7.94190108913E-02 8.47010581921E-02 9.03201911010E-02 9.62961676518E-02 1.02649680202E-01 1.09402369197E-01 1.16576831910E-01 1.24196625587E-01 1.32286263568E-01 1.40871203515E-01 1.49977826103E-01 1.59633402857E-01 1.69866051425E-01 1.80704676232E-01 1.92178892768E-01 2.04318932809E-01 2.17155528465E-01 2.30719771857E-01 2.45042947818E-01 2.60156335874E-01 2.76090978412E-01 2.92877410673E-01 3.10545348964E-01 3.29123332177E-01 3.48638312456E-01 3.69115189659E-01 3.90576285000E-01 4.13040748201E-01 4.36523893311E-01 4.61036457522E-01 4.86583778140E-01 5.13164882775E-01 5.40771488193E-01 5.69386904499E-01 5.98984841418E-01 6.29528115725E-01 6.60967259498E-01 6.93239032027E-01 7.26264839873E-01 7.59949073845E-01 7.94177374698E-01 8.28814845206E-01 8.63704231040E-01 8.98664100795E-01 9.33487062506E-01 9.67938064443E-01 1.00175283775E+00 1.03463655186E+00 1.06626276669E+00 1.09627278220E+00 1.12427550234E+00 1.14984795040E+00 1.17253659229E+00 1.19185964639E+00 1.20731058076E+00 1.21836302018E+00 1.22447730724E+00 1.22510897935E+00 1.21971943829E+00 1.20778909565E+00 1.18883327459E+00 1.16242113060E+00 1.12819781706E+00 1.08591005633E+00 1.03543517887E+00 9.76813546063E-01 9.10284068663E-01 8.36322250786E-01 7.55679813077E-01 6.69424450079E-01 5.78977627775E-01 4.86147490078E-01 3.93152874224E-01 3.02633075748E-01 2.17636342483E-01 1.41577526510E-01 7.81567164000E-02 3.11883655335E-02 4.66302149423E-03 -2.77656380817E-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 10 Number of nonzero Dij 1 1 -5.81085406297E-01 1 2 -6.21322543570E-01 2 2 -2.39081682005E+00 3 3 -1.04835546449E+00 3 4 -1.20030706147E+00 4 4 -2.88455274527E+00 5 5 2.93073509632E-01 5 6 -3.29474755000E-01 6 6 1.07890921507E+00 7 7 7.86930264289E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.70000000000E+00 2 1.70000000000E+00 3 1.70000000000E+00 4 1.70000000000E+00 5 1.70000000000E+00 6 1.70000000000E+00 7 1.70000000000E+00 1 1 0 i j (l(j)) -4.53717697727E-01 Q_int 0.00000000000E+00 -1.73030238368E-12 -7.04002353167E-12 -1.61127450230E-11 -2.91394066625E-11 -4.63185777673E-11 -6.78567381089E-11 -9.39685688461E-11 -1.24877253801E-10 -1.60814791439E-10 -2.02022317927E-10 -2.48750441656E-10 -3.01259589634E-10 -3.59820366157E-10 -4.24713924195E-10 -4.96232349928E-10 -5.74679060901E-10 -6.60369218267E-10 -7.53630153612E-10 -8.54801810873E-10 -9.64237203875E-10 -1.08230289002E-09 -1.20937946074E-09 -1.34586204917E-09 -1.49216085589E-09 -1.64870169302E-09 -1.81592654765E-09 -1.99429416507E-09 -2.18428065249E-09 -2.38638010415E-09 -2.60110524827E-09 -2.82898811693E-09 -3.07058073941E-09 -3.32645585992E-09 -3.59720768059E-09 -3.88345263057E-09 -4.18583016212E-09 -4.50500357468E-09 -4.84166086784E-09 -5.19651562432E-09 -5.57030792380E-09 -5.96380528895E-09 -6.37780366453E-09 -6.81312843082E-09 -7.27063545265E-09 -7.75121216505E-09 -8.25577869704E-09 -8.78528903467E-09 -9.34073222492E-09 -9.92313362153E-09 -1.05335561746E-08 -1.11731017652E-08 -1.18429125867E-08 -1.25441725743E-08 -1.32781088847E-08 -1.40459934274E-08 -1.48491444492E-08 -1.56889281748E-08 -1.65667605038E-08 -1.74841087674E-08 -1.84424935467E-08 -1.94434905538E-08 -2.04887325791E-08 -2.15799115063E-08 -2.27187803973E-08 -2.39071556507E-08 -2.51469192350E-08 -2.64400209993E-08 -2.77884810653E-08 -2.91943923019E-08 -3.06599228869E-08 -3.21873189569E-08 -3.37789073504E-08 -3.54370984456E-08 -3.71643890978E-08 -3.89633656784E-08 -4.08367072203E-08 -4.27871886716E-08 -4.48176842642E-08 -4.69311709981E-08 -4.91307322475E-08 -5.14195614926E-08 -5.38009661803E-08 -5.62783717201E-08 -5.88553256183E-08 -6.15355017558E-08 -6.43227048152E-08 -6.72208748610E-08 -7.02340920795E-08 -7.33665816830E-08 -7.66227189844E-08 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-6.26766253549E-07 -6.50496883579E-07 -6.75085461400E-07 -7.00562247626E-07 -7.26958557846E-07 -7.54306799192E-07 -7.82640508182E-07 -8.11994389863E-07 -8.42404358308E-07 -8.73907578519E-07 -9.06542509769E-07 -9.40348950449E-07 -9.75368084464E-07 -1.01164252923E-06 -1.04921638534E-06 -1.08813528791E-06 -1.12844645976E-06 -1.17019876640E-06 -1.21344277287E-06 -1.25823080265E-06 -1.30461699849E-06 -1.35265738546E-06 -1.40240993603E-06 -1.45393463759E-06 -1.50729356209E-06 -1.56255093826E-06 -1.61977322624E-06 -1.67902919480E-06 -1.74039000121E-06 -1.80392927396E-06 -1.86972319819E-06 -1.93785060418E-06 -2.00839305887E-06 -2.08143496055E-06 -2.15706363676E-06 -2.23536944566E-06 -2.31644588084E-06 -2.40038967975E-06 -2.48730093593E-06 -2.57728321506E-06 -2.67044367500E-06 -2.76689319006E-06 -2.86674647949E-06 -2.97012224041E-06 -3.07714328535E-06 -3.18793668457E-06 -3.30263391320E-06 -3.42137100356E-06 -3.54428870268E-06 -3.67153263527E-06 -3.80325347233E-06 -3.93960710557E-06 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-2.48565446601E-05 -2.57269132196E-05 -2.66275222385E-05 -2.75594182856E-05 -2.85236840777E-05 -2.95214397274E-05 -3.05538440329E-05 -3.16220958128E-05 -3.27274352871E-05 -3.38711455053E-05 -3.50545538236E-05 -3.62790334342E-05 -3.75460049457E-05 -3.88569380195E-05 -4.02133530610E-05 -4.16168229711E-05 -4.30689749558E-05 -4.45714924003E-05 -4.61261168060E-05 -4.77346497955E-05 -4.93989551858E-05 -5.11209611335E-05 -5.29026623538E-05 -5.47461224156E-05 -5.66534761167E-05 -5.86269319393E-05 -6.06687745914E-05 -6.27813676355E-05 -6.49671562073E-05 -6.72286698285E-05 -6.95685253168E-05 -7.19894297954E-05 -7.44941838067E-05 -7.70856845335E-05 -7.97669291300E-05 -8.25410181689E-05 -8.54111592065E-05 -8.83806704707E-05 -9.14529846758E-05 -9.46316529692E-05 -9.79203490134E-05 -1.01322873209E-04 -1.04843157062E-04 -1.08485267705E-04 -1.12253412567E-04 -1.16151944214E-04 -1.20185365344E-04 -1.24358333966E-04 -1.28675668749E-04 -1.33142354559E-04 -1.37763548183E-04 -1.42544584255E-04 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