data_10000061 loop_ _publ_author_name 'Nicolas Mounet' 'Andrea Cepellotti' 'Andrius Merkys' 'Rickard Armiento' 'Giovanni Pizzi' _publ_section_title ; Tutorial material of "Tutorial on high-throughput computations: General methods and applications using AiiDA, June-July, 2016" ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'Hf O3 Sr' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 4.1005130768 _cell_length_b 4.1005130768 _cell_length_c 4.1005130768 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 370.78 _tcod_database_code 10000061 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4436.76000896 _dft_1e_energy -822.734605811 _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 40.0 _dft_correlation_energy -1569.98133536 _dft_ewald_energy -2753.44422263 _dft_fermi_energy 11.9084939677 _dft_hartree_energy 709.400154845 _dft_kinetic_energy_cutoff_charge_density 8163.41503518 _dft_kinetic_energy_cutoff_EEX 8163.41503518 _dft_kinetic_energy_cutoff_wavefunctions 816.341503518 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x,z y,-x,-z -x,-y,z x,y,-z y,-x,z -y,x,-z x,-y,-z -x,y,z -y,-x,-z y,x,z -x,y,-z x,-y,z y,x,-z -y,-x,z z,x,y -z,-x,-y z,-y,x -z,y,-x z,-x,-y -z,x,y z,y,-x -z,-y,x -z,x,-y z,-x,y -z,-y,-x z,y,x -z,-x,y z,x,-y -z,y,x z,-y,-x y,z,x -y,-z,-x x,z,-y -x,-z,y -y,z,-x y,-z,x -x,z,y x,-z,-y -y,-z,x y,z,-x -x,-z,-y x,z,y y,-z,-x -y,z,x x,-z,y -x,z,-y loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Sr1 0.0 0.0 0.0 Sr Hf1 0.5 0.5 0.5 Hf 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 0.009 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.020 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' ae5ffba2-9900-48cb-b1d0-df9899ae5834 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 3a8e4b00-6224-4690-84a7-b62f1977039e ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' fe947fa8-a4df-4052-8937-61e9cbb6808e ; ; ; ; ; ; 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 77fa6cf94fdc265529664904456a76e7 01f2d5adb3ca1492f67ae2abdd4570481d8ce962 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/hf_pbesol_v1.uspp.F.UPF", "./pseudo/hf_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": "ae5ffba2-9900-48cb-b1d0-df9899ae5834"}' . 3 0/.aiida/job_tmpl.json f1ed5c32ce11803fbed85a3b6a13d715 fffcc87dbcf96be6875ed955a8e1ab1e8725b63a ? 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-34385", "stdin_name": null}' . 4 0/_aiidasubmit.sh d34c1db7da4a66d97484749e3141cb93 04a90b3d81acfda6c61d3d715ec4c15bc3ca08b0 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34385" #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 0cb3545294914d08e4c203d2b1ff51c6 cd2626ef2b6c1b27b3b96ccc8112191b4c5a545b ? 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 Hf 178.49 hf_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0697360750 2.0697360750 2.0697360750 O 2.0697360750 2.0697360750 0.0000000000 O 2.0697360750 0.0000000000 2.0697360750 O 0.0000000000 2.0697360750 2.0697360750 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1394721500 0.0000000000 0.0000000000 0.0000000000 4.1394721500 0.0000000000 0.0000000000 0.0000000000 4.1394721500 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out 03611b566c9eee071ae02dfdb8b309cf 482de8cc81bafa66699a2d8ae3278bd6531ac325 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:47: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8225 a.u. unit-cell volume = 478.6648 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.822469 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.86 Mb ( 3840, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.91 Mb ( 118721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170545 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 88.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.741E-01 0.000E+00 total cpu time spent up to now is 23.2 secs total energy = -325.55729478 Ry Harris-Foulkes estimate = -326.62637619 Ry estimated scf accuracy < 1.31642728 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.7 negative rho (up, down): 1.765E-01 0.000E+00 total cpu time spent up to now is 31.1 secs total energy = -325.64882984 Ry Harris-Foulkes estimate = -326.53177485 Ry estimated scf accuracy < 1.96207008 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 2.9 negative rho (up, down): 1.806E-01 0.000E+00 total cpu time spent up to now is 38.7 secs total energy = -326.08401499 Ry Harris-Foulkes estimate = -326.10352408 Ry estimated scf accuracy < 0.04656029 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 46.5 secs total energy = -326.09350834 Ry Harris-Foulkes estimate = -326.09371306 Ry estimated scf accuracy < 0.00067649 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 4.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 54.4 secs total energy = -326.09376458 Ry Harris-Foulkes estimate = -326.09379949 Ry estimated scf accuracy < 0.00005312 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 62.1 secs total energy = -326.09378141 Ry Harris-Foulkes estimate = -326.09378636 Ry estimated scf accuracy < 0.00001083 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 1.9 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 69.7 secs total energy = -326.09378199 Ry Harris-Foulkes estimate = -326.09378257 Ry estimated scf accuracy < 0.00000107 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.7 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 77.4 secs total energy = -326.09378228 Ry Harris-Foulkes estimate = -326.09378228 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.3 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 85.2 secs total energy = -326.09378228 Ry Harris-Foulkes estimate = -326.09378228 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 2.6 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 92.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.6978 -24.2316 -19.5291 -19.5291 -19.5291 -7.7796 -7.0890 -7.0890 -6.2069 -6.2069 -6.2069 6.9740 6.9740 6.9740 8.0136 8.0136 8.0136 8.6942 8.6942 8.6942 12.6907 12.6907 12.6907 13.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -50.6976 -24.2296 -19.5645 -19.5279 -19.5279 -7.7931 -7.0829 -6.9804 -6.2023 -6.2023 -6.0648 6.5942 6.9384 6.9384 7.7532 7.7532 7.8312 7.9203 8.6138 8.6138 12.8048 13.3239 13.3239 13.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -50.6974 -24.2256 -19.6338 -19.5254 -19.5254 -7.9189 -7.0706 -6.5639 -6.1931 -6.1931 -5.8426 5.5394 6.8890 6.8890 7.0419 7.2738 7.2738 7.5094 8.5253 8.5253 13.0744 14.6384 14.6384 14.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.6973 -24.2236 -19.6677 -19.5241 -19.5241 -7.9917 -7.0645 -6.3005 -6.1884 -6.1884 -5.7526 4.9267 6.7851 6.9537 6.9537 6.9737 6.9737 7.3649 8.4947 8.4947 13.2407 15.3654 15.4701 15.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -50.6975 -24.2275 -19.5642 -19.5629 -19.5266 -7.7434 -7.0183 -6.9951 -6.1971 -6.1034 -6.0261 6.3518 6.7572 6.8952 7.1611 7.5504 7.7995 7.9758 8.2331 8.4924 13.3959 13.4510 13.6467 14.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -50.6973 -24.2232 -19.6334 -19.5616 -19.5242 -7.7860 -6.9959 -6.7188 -6.1866 -6.0186 -5.8546 5.5117 6.1471 6.7575 6.8253 7.1427 7.3467 7.9174 8.1686 8.3609 13.6608 14.5892 14.6956 15.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -50.6972 -24.2211 -19.6675 -19.5606 -19.5229 -7.8380 -6.9768 -6.5709 -6.1813 -5.9318 -5.7762 4.9153 5.8909 6.7043 6.8569 6.8877 7.2183 7.9068 8.0911 8.3201 13.8064 15.2622 15.4254 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -50.6970 -24.2184 -19.6331 -19.6319 -19.5218 -7.5774 -6.9287 -6.7774 -6.1735 -5.8176 -5.8035 5.2747 5.5238 5.7257 6.7028 6.8622 7.4049 7.6372 8.1572 8.6220 14.7762 14.8692 15.0606 15.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -50.6969 -24.2160 -19.6671 -19.6320 -19.5206 -7.5158 -6.8654 -6.8133 -6.1670 -5.7347 -5.7159 4.8589 5.1420 5.6097 6.6726 6.6907 7.4572 7.5901 8.0929 8.7391 14.8888 15.3996 15.6267 15.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -50.6968 -24.2135 -19.6670 -19.6670 -19.5194 -7.3112 -6.9043 -6.9043 -6.1598 -5.6377 -5.6377 4.6822 4.8715 5.1367 6.5846 6.5846 7.5748 7.5748 8.0191 8.9356 15.3980 15.3980 15.6400 15.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3761 PWs) bands (ev): -50.6974 -24.2253 -19.5629 -19.5629 -19.5618 -7.6511 -6.9879 -6.9879 -6.1311 -6.1311 -5.9639 6.1377 6.6955 6.6955 7.1169 7.1169 7.3929 8.1777 8.1777 8.2418 13.7362 13.7362 13.8855 14.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -50.6972 -24.2209 -19.6327 -19.5606 -19.5602 -7.6350 -6.9198 -6.7759 -6.1939 -5.9705 -5.8592 5.4817 6.0297 6.3962 6.5695 6.8908 7.3438 8.0259 8.1057 8.2566 14.0475 14.6507 14.7981 15.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3768 PWs) bands (ev): -50.6970 -24.2187 -19.6670 -19.5598 -19.5589 -7.6736 -6.8806 -6.6307 -6.2306 -5.8454 -5.8198 4.9079 5.7782 6.2259 6.4650 6.8669 7.4195 7.9244 8.0720 8.1969 14.2009 15.2327 15.4434 16.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -50.6969 -24.2162 -19.6316 -19.6309 -19.5580 -7.3933 -6.8629 -6.7325 -6.2030 -5.8973 -5.8139 5.2824 5.5967 5.7297 6.2554 6.3914 7.1206 8.0398 8.1050 8.6348 14.8622 14.9228 15.2130 15.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -50.6968 -24.2139 -19.6659 -19.6306 -19.5568 -7.3257 -6.7648 -6.7524 -6.2284 -5.8222 -5.7589 4.8607 5.2596 5.6150 6.1547 6.3204 7.1516 8.0518 8.0647 8.7512 14.9856 15.3786 15.8278 15.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -50.6967 -24.2114 -19.6654 -19.6654 -19.5555 -7.0737 -6.8302 -6.8302 -6.2101 -5.7343 -5.7343 4.6888 5.0351 5.1407 6.1692 6.1692 7.1499 8.0832 8.0832 8.9525 15.4673 15.4673 15.5264 16.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -50.6967 -24.2117 -19.6292 -19.6286 -19.6286 -7.0644 -6.6812 -6.6812 -6.1067 -6.1067 -5.8720 5.2077 5.6562 5.7358 5.7358 5.8993 5.8993 8.4834 8.4834 8.7354 15.0979 15.2338 15.2338 16.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -50.6966 -24.2095 -19.6635 -19.6281 -19.6272 -6.9431 -6.6626 -6.4873 -6.3145 -5.9985 -5.8856 4.8281 5.4377 5.5471 5.7027 5.7577 5.9192 8.5435 8.6452 8.8284 15.1310 15.3116 15.6892 16.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3760 PWs) bands (ev): -50.6965 -24.2073 -19.6623 -19.6623 -19.6261 -6.6216 -6.6216 -6.5585 -6.3082 -5.9875 -5.9875 4.6607 5.1489 5.3700 5.6959 5.7095 5.7095 8.7357 8.7357 8.9869 15.2515 15.3238 15.3238 16.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3840 PWs) bands (ev): -50.6963 -24.2053 -19.6607 -19.6607 -19.6607 -6.3561 -6.3561 -6.3561 -6.2752 -6.2752 -6.2752 4.5252 5.1530 5.1530 5.5420 5.5420 5.5420 9.0044 9.0044 9.0044 15.1134 15.1134 15.1134 17.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1500 ev ! total energy = -326.09378228 Ry Harris-Foulkes estimate = -326.09378228 Ry estimated scf accuracy < 4.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -63.20302918 Ry hartree contribution = 52.86659651 Ry xc contribution = -115.28757926 Ry ewald contribution = -200.46977035 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.816E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.816E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -46.35 -0.00031509 0.00000000 0.00000000 -46.35 0.00 0.00 0.00000000 -0.00031509 0.00000000 0.00 -46.35 0.00 0.00000000 0.00000000 -0.00031509 0.00 0.00 -46.35 kinetic stress (kbar) 20509.24 0.00 0.00 0.00 20509.24 0.00 0.00 0.00 20509.24 local stress (kbar) 63.66 0.00 0.00 0.00 63.66 0.00 0.00 0.00 63.66 nonloc. stress (kbar) 276.57 0.00 0.00 0.00 276.57 0.00 0.00 0.00 276.57 hartree stress (kbar) 5415.72 -0.00 0.00 -0.00 5415.72 -0.00 0.00 -0.00 5415.72 exc-cor stress (kbar) 17227.84 0.00 0.00 0.00 17227.84 0.00 0.00 0.00 17227.84 corecor stress (kbar) -23003.01 0.00 -0.00 0.00 -23003.01 0.00 -0.00 0.00 -23003.01 ewald stress (kbar) -20536.37 -0.00 0.00 -0.00 -20536.37 0.00 0.00 0.00 -20536.37 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 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -326.0937822814 Ry new trust radius = 0.0344678214 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 467.44216 a.u.^3 ( 69.26778 Ang^3 ) CELL_PARAMETERS (angstrom) 4.106864984 0.000000000 0.000000000 0.000000000 4.106864984 0.000000000 0.000000000 0.000000000 4.106864984 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.053432492 2.053432492 2.053432492 O 2.053432492 2.053432492 0.000000000 O 2.053432492 0.000000000 2.053432492 O 0.000000000 2.053432492 2.053432492 Writing output data file aiida.save Check: negative starting charge= -0.170545 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.170571 negative rho (up, down): 1.778E-01 0.000E+00 extrapolated charge 39.08841, renormalised to 40.00000 total cpu time spent up to now is 158.1 secs per-process dynamical memory: 94.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.5 negative rho (up, down): 1.839E-01 0.000E+00 total cpu time spent up to now is 166.5 secs total energy = -326.02495425 Ry Harris-Foulkes estimate = -327.14246794 Ry estimated scf accuracy < 0.05558503 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 4.8 negative rho (up, down): 1.832E-01 0.000E+00 total cpu time spent up to now is 174.6 secs total energy = -326.07658192 Ry Harris-Foulkes estimate = -326.16414446 Ry estimated scf accuracy < 0.27209017 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 3.0 negative rho (up, down): 1.825E-01 0.000E+00 total cpu time spent up to now is 182.4 secs total energy = -326.09753392 Ry Harris-Foulkes estimate = -326.10235733 Ry estimated scf accuracy < 0.02191184 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 2.2 negative rho (up, down): 1.820E-01 0.000E+00 total cpu time spent up to now is 190.0 secs total energy = -326.09511010 Ry Harris-Foulkes estimate = -326.09820457 Ry estimated scf accuracy < 0.00942734 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.3 negative rho (up, down): 1.819E-01 0.000E+00 total cpu time spent up to now is 197.7 secs total energy = -326.09595701 Ry Harris-Foulkes estimate = -326.09607833 Ry estimated scf accuracy < 0.00083015 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 3.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 205.3 secs total energy = -326.09578929 Ry Harris-Foulkes estimate = -326.09598586 Ry estimated scf accuracy < 0.00044144 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.5 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 213.0 secs total energy = -326.09587342 Ry Harris-Foulkes estimate = -326.09587359 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 4.1 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 221.0 secs total energy = -326.09587498 Ry Harris-Foulkes estimate = -326.09587563 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 228.8 secs total energy = -326.09587532 Ry Harris-Foulkes estimate = -326.09587531 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.4 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 236.4 secs total energy = -326.09587524 Ry Harris-Foulkes estimate = -326.09587533 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.1 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 244.1 secs total energy = -326.09587527 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 9.5E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-12, avg # of iterations = 3.7 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 251.9 secs total energy = -326.09587528 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 5.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 1.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 259.4 secs total energy = -326.09587528 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-13, avg # of iterations = 1.2 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 266.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.2303 -23.8462 -19.1038 -19.1038 -19.1038 -7.5514 -6.8486 -6.8486 -5.8284 -5.8284 -5.8284 7.2836 7.2836 7.2836 8.2832 8.2832 8.2832 9.0285 9.0285 9.0285 13.0372 13.0372 13.0372 13.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 3779 PWs) bands (ev): -50.2302 -23.8440 -19.1437 -19.1023 -19.1023 -7.5633 -6.8420 -6.7237 -5.8234 -5.8234 -5.6857 6.9004 7.2397 7.2397 8.0157 8.0157 8.0926 8.2234 8.9484 8.9484 13.1562 13.6930 13.6930 14.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 3755 PWs) bands (ev): -50.2299 -23.8395 -19.2216 -19.0995 -19.0995 -7.6928 -6.8288 -6.2680 -5.8133 -5.8133 -5.4571 5.8121 7.1705 7.1705 7.3105 7.5321 7.5321 7.7575 8.8607 8.8607 13.4388 15.0574 15.0574 15.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5040 ( 3764 PWs) bands (ev): -50.2298 -23.8373 -19.2596 -19.0980 -19.0980 -7.7684 -6.8221 -5.9821 -5.8083 -5.8083 -5.3625 5.1706 7.0470 7.2021 7.2021 7.2545 7.2545 7.6073 8.8308 8.8308 13.6146 15.7835 15.9315 15.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.1680 ( 3757 PWs) bands (ev): -50.2300 -23.8416 -19.1434 -19.1419 -19.1009 -7.5089 -6.7556 -6.7448 -5.8176 -5.7308 -5.6429 6.6333 7.0684 7.1875 7.4285 7.8043 8.0960 8.2540 8.5239 8.8301 13.7671 13.8269 14.0153 14.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.3360 ( 3757 PWs) bands (ev): -50.2298 -23.8368 -19.2212 -19.1404 -19.0981 -7.5518 -6.7413 -6.4191 -5.8061 -5.6468 -5.4703 5.7821 6.3846 7.0543 7.0964 7.3907 7.6123 8.2055 8.4495 8.7024 14.0465 14.9770 15.1180 15.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.5040 ( 3760 PWs) bands (ev): -50.2296 -23.8344 -19.2595 -19.1394 -19.0967 -7.6053 -6.7245 -6.2434 -5.8003 -5.5620 -5.3897 5.1598 6.1147 7.0025 7.0993 7.1528 7.4784 8.2001 8.3658 8.6631 14.2011 15.6705 15.8795 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360 0.3360 ( 3764 PWs) bands (ev): -50.2295 -23.8313 -19.2211 -19.2196 -19.0954 -7.3360 -6.6283 -6.4924 -5.7915 -5.4457 -5.4211 5.5163 5.7751 5.9859 6.9526 7.0959 7.6697 7.9141 8.5102 8.9134 15.2040 15.3033 15.4459 16.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360-0.5040 ( 3742 PWs) bands (ev): -50.2293 -23.8285 -19.2593 -19.2199 -19.0940 -7.2727 -6.5799 -6.4953 -5.7842 -5.3550 -5.3389 5.1101 5.3434 5.8727 6.9039 6.9281 7.7294 7.8642 8.4504 9.0337 15.3244 15.8529 16.0236 16.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040-0.5040 ( 3724 PWs) bands (ev): -50.2292 -23.8256 -19.2592 -19.2592 -19.0927 -7.0749 -6.5904 -6.5904 -5.7761 -5.2577 -5.2577 4.9394 5.0648 5.3640 6.8107 6.8107 7.8532 7.8532 8.3824 9.2357 15.8519 15.8519 16.0654 16.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.1680 0.1680 ( 3761 PWs) bands (ev): -50.2299 -23.8391 -19.1419 -19.1419 -19.1406 -7.4075 -6.7255 -6.7255 -5.7582 -5.7582 -5.5778 6.4029 6.9859 6.9859 7.3817 7.3817 7.7170 8.4704 8.4704 8.5186 14.1088 14.1088 14.2802 15.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.1680 0.3360 ( 3755 PWs) bands (ev): -50.2296 -23.8341 -19.2204 -19.1393 -19.1388 -7.3888 -6.6588 -6.4739 -5.8198 -5.6000 -5.4731 5.7482 6.2682 6.6362 6.8359 7.1914 7.6509 8.3112 8.3932 8.5328 14.4442 15.0413 15.2177 15.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.1680-0.5040 ( 3768 PWs) bands (ev): -50.2295 -23.8316 -19.2590 -19.1385 -19.1373 -7.4289 -6.6212 -6.3055 -5.8549 -5.4704 -5.4367 5.1532 5.9985 6.4572 6.7327 7.1705 7.7315 8.2049 8.3577 8.4701 14.6101 15.6547 15.8551 16.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.3360 0.3360 ( 3762 PWs) bands (ev): -50.2293 -23.8288 -19.2194 -19.2185 -19.1363 -7.1339 -6.5602 -6.4450 -5.8291 -5.5296 -5.4311 5.5342 5.8426 5.9897 6.4974 6.6253 7.4406 8.3191 8.3860 8.9256 15.2789 15.3407 15.6262 16.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.3360-0.5040 ( 3750 PWs) bands (ev): -50.2292 -23.8261 -19.2579 -19.2182 -19.1350 -7.0641 -6.4656 -6.4446 -5.8526 -5.4474 -5.3836 5.1132 5.4671 5.8782 6.3858 6.5593 7.4766 8.3308 8.3432 9.0457 15.4174 15.8111 16.2408 16.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680-0.5040-0.5040 ( 3748 PWs) bands (ev): -50.2291 -23.8233 -19.2574 -19.2574 -19.1335 -6.8196 -6.5129 -6.5129 -5.8319 -5.3607 -5.3607 4.9482 5.2378 5.3683 6.4000 6.4000 7.4811 8.3637 8.3637 9.2534 15.9122 15.9122 15.9374 16.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360 0.3360 0.3360 ( 3734 PWs) bands (ev): -50.2291 -23.8237 -19.2167 -19.2159 -19.2159 -6.7740 -6.3740 -6.3740 -5.7476 -5.7476 -5.4948 5.4793 5.9045 5.9932 5.9932 6.1320 6.1320 8.7712 8.7712 9.0288 15.5182 15.6393 15.6393 16.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360 0.3360-0.5040 ( 3754 PWs) bands (ev): -50.2289 -23.8212 -19.2551 -19.2154 -19.2142 -6.6471 -6.3376 -6.1901 -5.9474 -5.6334 -5.5190 5.0900 5.6557 5.8109 5.9323 6.0170 6.1574 8.8317 8.9386 9.1248 15.5446 15.7204 16.0923 16.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360-0.5040-0.5040 ( 3760 PWs) bands (ev): -50.2288 -23.8187 -19.2538 -19.2538 -19.2131 -6.2939 -6.2939 -6.2637 -5.9405 -5.6305 -5.6305 4.9301 5.3768 5.5915 5.9406 5.9406 5.9597 9.0305 9.0305 9.2892 15.6455 15.7293 15.7293 17.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5040-0.5040-0.5040 ( 3840 PWs) bands (ev): -50.2287 -23.8164 -19.2520 -19.2520 -19.2520 -5.9933 -5.9933 -5.9933 -5.9563 -5.9563 -5.9563 4.8003 5.3811 5.3811 5.7730 5.7730 5.7730 9.3074 9.3074 9.3074 15.5012 15.5012 15.5012 17.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6675 ev ! total energy = -326.09587528 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 4.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.91864867 Ry hartree contribution = 52.25849126 Ry xc contribution = -115.37428303 Ry ewald contribution = -202.06143483 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -7.68 -0.00005219 0.00000000 0.00000000 -7.68 0.00 0.00 0.00000000 -0.00005219 0.00000000 0.00 -7.68 0.00 0.00000000 0.00000000 -0.00005219 0.00 0.00 -7.68 kinetic stress (kbar) 21051.59 0.00 0.00 0.00 21051.59 0.00 0.00 0.00 21051.59 local stress (kbar) 304.94 -0.00 -0.00 -0.00 304.94 -0.00 -0.00 -0.00 304.94 nonloc. stress (kbar) 273.71 0.00 0.00 0.00 273.71 0.00 0.00 0.00 273.71 hartree stress (kbar) 5481.95 -0.00 -0.00 -0.00 5481.95 -0.00 -0.00 -0.00 5481.95 exc-cor stress (kbar) 17634.64 0.00 0.00 0.00 17634.64 0.00 0.00 0.00 17634.64 corecor stress (kbar) -23558.12 -0.00 -0.00 -0.00 -23558.12 -0.00 -0.00 -0.00 -23558.12 ewald stress (kbar) -21196.39 -0.00 0.00 -0.00 -21196.39 0.00 0.00 0.00 -21196.39 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 = -326.0937822814 Ry enthalpy new = -326.0958752756 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0066878672 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 Writing output data file aiida.save Check: negative starting charge= -0.170571 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.170605 negative rho (up, down): 1.810E-01 0.000E+00 extrapolated charge 39.82328, renormalised to 40.00000 total cpu time spent up to now is 332.8 secs per-process dynamical memory: 94.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 1.822E-01 0.000E+00 total cpu time spent up to now is 340.8 secs total energy = -326.09319232 Ry Harris-Foulkes estimate = -326.29668057 Ry estimated scf accuracy < 0.00212921 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 4.7 negative rho (up, down): 1.821E-01 0.000E+00 total cpu time spent up to now is 348.9 secs total energy = -326.09524365 Ry Harris-Foulkes estimate = -326.09856194 Ry estimated scf accuracy < 0.01023347 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 3.2 negative rho (up, down): 1.819E-01 0.000E+00 total cpu time spent up to now is 356.6 secs total energy = -326.09599779 Ry Harris-Foulkes estimate = -326.09619110 Ry estimated scf accuracy < 0.00088828 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 2.2 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 364.2 secs total energy = -326.09589906 Ry Harris-Foulkes estimate = -326.09602468 Ry estimated scf accuracy < 0.00038582 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 2.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 371.9 secs total energy = -326.09593568 Ry Harris-Foulkes estimate = -326.09593852 Ry estimated scf accuracy < 0.00003678 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-08, avg # of iterations = 1.2 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 379.3 secs total energy = -326.09592482 Ry Harris-Foulkes estimate = -326.09593658 Ry estimated scf accuracy < 0.00002805 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 2.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 386.9 secs total energy = -326.09592922 Ry Harris-Foulkes estimate = -326.09592932 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 3.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 394.8 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 3.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 402.6 secs total energy = -326.09592935 Ry Harris-Foulkes estimate = -326.09592938 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 410.4 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-12, avg # of iterations = 2.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 418.0 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 7.2E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-13, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 425.7 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 3.2E-11 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): 1.818E-01 0.000E+00 total cpu time spent up to now is 433.2 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 8.0E-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): 1.818E-01 0.000E+00 total cpu time spent up to now is 440.6 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 2.1E-12 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): 1.818E-01 0.000E+00 total cpu time spent up to now is 448.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1683 ( 3779 PWs) bands (ev): -50.1379 -23.7678 -19.0609 -19.0186 -19.0186 -7.5176 -6.7942 -6.6728 -5.7486 -5.7486 -5.6107 6.9614 7.2997 7.2997 8.0677 8.0677 8.1444 8.2839 9.0153 9.0153 13.2256 13.7659 13.7659 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3365 ( 3755 PWs) bands (ev): -50.1376 -23.7633 -19.1406 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5834 7.5834 7.8066 8.9279 8.9279 13.5107 15.1402 15.1402 15.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 3764 PWs) bands (ev): -50.1375 -23.7610 -19.1795 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2190 7.0991 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8662 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 3757 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6950 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8976 13.8404 13.9011 14.0880 15.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 3757 PWs) bands (ev): -50.1375 -23.7605 -19.1402 -19.0576 -19.0142 -7.5054 -6.6908 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4317 7.1132 7.1500 7.4399 7.6652 8.2628 8.5053 8.7707 14.1227 15.0533 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 3760 PWs) bands (ev): -50.1373 -23.7580 -19.1794 -19.0565 -19.0128 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1591 7.0618 7.1474 7.2053 7.5300 8.2587 8.4203 8.7318 14.2791 15.7509 15.9692 16.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 3764 PWs) bands (ev): -50.1372 -23.7549 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 3742 PWs) bands (ev): -50.1370 -23.7520 -19.1792 -19.1389 -19.0100 -7.2247 -6.5232 -6.4322 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9187 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 3724 PWs) bands (ev): -50.1369 -23.7490 -19.1791 -19.1791 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 3761 PWs) bands (ev): -50.1376 -23.7628 -19.0590 -19.0590 -19.0577 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5735 14.1822 14.1822 14.3580 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 3755 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8885 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1182 15.3005 16.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 3768 PWs) bands (ev): -50.1372 -23.7552 -19.1788 -19.0556 -19.0543 -7.3805 -6.5697 -6.2410 -5.7808 -5.3958 -5.3608 5.2019 6.0422 6.5032 6.7856 7.2309 7.7941 8.2606 8.4146 8.5243 14.6910 15.7380 15.9360 16.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 3762 PWs) bands (ev): -50.1370 -23.7523 -19.1384 -19.1375 -19.0533 -7.0826 -6.5003 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3611 15.4228 15.7083 16.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 3750 PWs) bands (ev): -50.1369 -23.7495 -19.1778 -19.1372 -19.0519 -7.0124 -6.4085 -6.3812 -5.7784 -5.3730 -5.3089 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3221 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 3748 PWs) bands (ev): -50.1368 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2864 -5.2864 4.9998 5.2781 5.4134 6.4458 6.4458 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 3734 PWs) bands (ev): -50.1368 -23.7471 -19.1356 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6013 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 3754 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1331 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2050 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 3760 PWs) bands (ev): -50.1365 -23.7419 -19.1735 -19.1735 -19.1319 -6.2291 -6.2291 -6.2048 -5.8680 -5.5594 -5.5594 4.9837 5.4220 5.6357 5.9866 5.9866 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 3840 PWs) bands (ev): -50.1363 -23.7396 -19.1717 -19.1717 -19.1717 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8190 5.8190 5.8190 9.3675 9.3675 9.3675 15.5780 15.5780 15.5780 17.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7700 ev ! total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 9.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46990909 Ry hartree contribution = 52.13994950 Ry xc contribution = -115.39153132 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.37 0.00000251 0.00000000 0.00000000 0.37 0.00 0.00 0.00000000 0.00000251 0.00000000 0.00 0.37 0.00 0.00000000 0.00000000 0.00000251 0.00 0.00 0.37 kinetic stress (kbar) 21159.63 0.00 0.00 0.00 21159.63 0.00 0.00 0.00 21159.63 local stress (kbar) 353.72 0.00 -0.00 0.00 353.72 0.00 -0.00 0.00 353.72 nonloc. stress (kbar) 273.07 0.00 0.00 0.00 273.07 0.00 0.00 0.00 273.07 hartree stress (kbar) 5494.98 0.00 0.00 0.00 5494.98 0.00 0.00 0.00 5494.98 exc-cor stress (kbar) 17715.35 0.00 -0.00 0.00 17715.35 -0.00 -0.00 -0.00 17715.35 corecor stress (kbar) -23668.35 0.00 -0.00 0.00 -23668.35 -0.00 -0.00 -0.00 -23668.35 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -326.0959293575 Ry Begin final coordinates new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 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 2869 1153 341 115361 29279 4729 bravais-lattice index = 0 lattice parameter (alat) = 7.8225 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.822469 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) = ( 0.990588 0.000000 0.000000 ) a(2) = ( 0.000000 0.990588 0.000000 ) a(3) = ( 0.000000 0.000000 0.990588 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.009501 0.000000 0.000000 ) b(2) = ( 0.000000 1.009501 0.000000 ) b(3) = ( 0.000000 0.000000 1.009501 ) PseudoPot. # 1 for Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.4952942 0.4952942 0.4952942 ) 3 O tau( 3) = ( 0.4952942 0.4952942 0.0000000 ) 4 O tau( 4) = ( 0.4952942 0.0000000 0.4952942 ) 5 O tau( 5) = ( 0.0000000 0.4952942 0.4952942 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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 0.1682502), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3365003), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5047505), wk = 0.0277778 k( 5) = ( 0.0000000 0.1682502 0.1682502), wk = 0.1111111 k( 6) = ( 0.0000000 0.1682502 0.3365003), wk = 0.2222222 k( 7) = ( 0.0000000 0.1682502 -0.5047505), wk = 0.1111111 k( 8) = ( 0.0000000 0.3365003 0.3365003), wk = 0.1111111 k( 9) = ( 0.0000000 0.3365003 -0.5047505), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5047505 -0.5047505), wk = 0.0277778 k( 11) = ( 0.1682502 0.1682502 0.1682502), wk = 0.0740741 k( 12) = ( 0.1682502 0.1682502 0.3365003), wk = 0.2222222 k( 13) = ( 0.1682502 0.1682502 -0.5047505), wk = 0.1111111 k( 14) = ( 0.1682502 0.3365003 0.3365003), wk = 0.2222222 k( 15) = ( 0.1682502 0.3365003 -0.5047505), wk = 0.2222222 k( 16) = ( 0.1682502 -0.5047505 -0.5047505), wk = 0.0555556 k( 17) = ( 0.3365003 0.3365003 0.3365003), wk = 0.0740741 k( 18) = ( 0.3365003 0.3365003 -0.5047505), wk = 0.1111111 k( 19) = ( 0.3365003 -0.5047505 -0.5047505), wk = 0.0555556 k( 20) = ( -0.5047505 -0.5047505 -0.5047505), 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170595 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 504.2 secs per-process dynamical memory: 100.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.8 negative rho (up, down): 1.734E-01 0.000E+00 total cpu time spent up to now is 512.7 secs total energy = -325.54888293 Ry Harris-Foulkes estimate = -326.62630415 Ry estimated scf accuracy < 1.32437329 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.6 negative rho (up, down): 1.764E-01 0.000E+00 total cpu time spent up to now is 520.3 secs total energy = -325.66628226 Ry Harris-Foulkes estimate = -326.52572223 Ry estimated scf accuracy < 1.88587794 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.9 negative rho (up, down): 1.809E-01 0.000E+00 total cpu time spent up to now is 527.7 secs total energy = -326.08622802 Ry Harris-Foulkes estimate = -326.10387287 Ry estimated scf accuracy < 0.04252416 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.5 negative rho (up, down): 1.820E-01 0.000E+00 total cpu time spent up to now is 535.0 secs total energy = -326.09556609 Ry Harris-Foulkes estimate = -326.09588303 Ry estimated scf accuracy < 0.00087008 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 4.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 542.7 secs total energy = -326.09585414 Ry Harris-Foulkes estimate = -326.09590966 Ry estimated scf accuracy < 0.00007894 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 550.1 secs total energy = -326.09587834 Ry Harris-Foulkes estimate = -326.09588389 Ry estimated scf accuracy < 0.00001146 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 557.4 secs total energy = -326.09587918 Ry Harris-Foulkes estimate = -326.09587972 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 564.8 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587948 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 572.3 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-13, avg # of iterations = 3.4 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 579.8 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 1.8E-11 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 587.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1683 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1445 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3365 ( 3659 PWs) bands (ev): -50.1376 -23.7633 -19.1406 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1402 15.1402 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5054 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2791 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7224 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1600 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1791 -19.1791 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 3659 PWs) bands (ev): -50.1376 -23.7628 -19.0590 -19.0590 -19.0577 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7808 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 3658 PWs) bands (ev): -50.1370 -23.7523 -19.1383 -19.1374 -19.0533 -7.0826 -6.5003 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 3638 PWs) bands (ev): -50.1369 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4085 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3986 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2864 -5.2864 4.9999 5.2781 5.4135 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8889 8.9969 9.1837 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1319 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4221 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9085 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 5.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46986095 Ry hartree contribution = 52.13992414 Ry xc contribution = -115.39150421 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.23 0.00000156 0.00000000 0.00000000 0.23 0.00 0.00 0.00000000 0.00000156 0.00000000 0.00 0.23 0.00 0.00000000 0.00000000 0.00000156 0.00 0.00 0.23 kinetic stress (kbar) 21159.72 0.00 0.00 0.00 21159.72 0.00 0.00 0.00 21159.72 local stress (kbar) 353.78 0.00 -0.00 0.00 353.78 -0.00 -0.00 -0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.97 0.00 -0.00 0.00 5494.97 -0.00 -0.00 -0.00 5494.97 exc-cor stress (kbar) 17715.36 -0.00 -0.00 -0.00 17715.36 0.00 -0.00 0.00 17715.36 corecor stress (kbar) -23668.39 0.00 0.00 0.00 -23668.39 0.00 0.00 0.00 -23668.39 ewald stress (kbar) -21328.03 -0.00 0.00 -0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 : 21.05s CPU 21.45s WALL ( 2 calls) electrons : 379.12s CPU 384.47s WALL ( 4 calls) update_pot : 23.15s CPU 23.30s WALL ( 2 calls) forces : 50.77s CPU 51.15s WALL ( 4 calls) stress : 125.30s CPU 126.78s WALL ( 4 calls) Called by init_run: wfcinit : 0.79s CPU 0.98s WALL ( 2 calls) potinit : 2.80s CPU 2.84s WALL ( 2 calls) Called by electrons: c_bands : 43.13s CPU 43.54s WALL ( 50 calls) sum_band : 148.68s CPU 150.71s WALL ( 50 calls) v_of_rho : 11.18s CPU 11.69s WALL ( 54 calls) v_h : 0.74s CPU 0.76s WALL ( 54 calls) v_xc : 11.87s CPU 12.45s WALL ( 62 calls) newd : 187.31s CPU 189.59s WALL ( 54 calls) mix_rho : 1.75s CPU 1.76s WALL ( 50 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.29s WALL ( 330 calls) cegterg : 36.37s CPU 36.69s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 150 calls) addusdens : 136.46s CPU 138.40s WALL ( 50 calls) Called by *egterg: h_psi : 29.93s CPU 30.04s WALL ( 571 calls) s_psi : 1.72s CPU 1.74s WALL ( 571 calls) g_psi : 0.22s CPU 0.25s WALL ( 415 calls) cdiaghg : 0.59s CPU 0.62s WALL ( 559 calls) cegterg:over : 1.48s CPU 1.46s WALL ( 415 calls) cegterg:upda : 1.18s CPU 1.14s WALL ( 415 calls) cegterg:last : 0.52s CPU 0.53s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 26.36s CPU 26.43s WALL ( 571 calls) h_psi:vnl : 3.37s CPU 3.44s WALL ( 571 calls) add_vuspsi : 1.78s CPU 1.79s WALL ( 571 calls) General routines calbec : 2.26s CPU 2.32s WALL ( 745 calls) fft : 7.16s CPU 7.33s WALL ( 950 calls) ffts : 0.15s CPU 0.15s WALL ( 104 calls) fftw : 25.98s CPU 25.93s WALL ( 23194 calls) interpolate : 1.12s CPU 1.12s WALL ( 104 calls) Parallel routines fft_scatter : 4.98s CPU 5.11s WALL ( 24248 calls) PWSCF : 10m 7.07s CPU 10m17.20s WALL This run was terminated on: 18:57:24 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915674 resources: utime ~4881s, stime ~42s, Rss ~282596, inblocks ~268358, outblocks ~188527 ; . 9 0/data-file.xml 77bbbaf5b6701ba51ec086c65b23ad41 89a6bd09d9aba03e4a6351d06b9515de209da43b ? output ;
T T F F None free 7.822468698207318E+000 7.822468698207318E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719448291E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719448291E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719448291E+000 1.009501024013580E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009501024013580E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009501024013580E+000 5 3 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 3743 F 115361 29279 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 38 24 4.000000000000000E+001 4.376286538064944E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.682501706689299E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.365003413378599E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.047505120067898E-001 2.777777777777777E-002 0.000000000000000E+000 1.682501706689299E-001 1.682501706689299E-001 1.111111111111111E-001 0.000000000000000E+000 1.682501706689299E-001 3.365003413378599E-001 2.222222222222222E-001 0.000000000000000E+000 1.682501706689299E-001 -5.047505120067898E-001 1.111111111111111E-001 0.000000000000000E+000 3.365003413378599E-001 3.365003413378599E-001 1.111111111111111E-001 0.000000000000000E+000 3.365003413378599E-001 -5.047505120067898E-001 1.111111111111111E-001 0.000000000000000E+000 -5.047505120067898E-001 -5.047505120067898E-001 2.777777777777777E-002 1.682501706689299E-001 1.682501706689299E-001 1.682501706689299E-001 7.407407407407406E-002 1.682501706689299E-001 1.682501706689299E-001 3.365003413378599E-001 2.222222222222222E-001 1.682501706689299E-001 1.682501706689299E-001 -5.047505120067898E-001 1.111111111111111E-001 1.682501706689299E-001 3.365003413378599E-001 3.365003413378599E-001 2.222222222222222E-001 1.682501706689299E-001 3.365003413378599E-001 -5.047505120067898E-001 2.222222222222222E-001 1.682501706689299E-001 -5.047505120067898E-001 -5.047505120067898E-001 5.555555555555554E-002 3.365003413378599E-001 3.365003413378599E-001 3.365003413378599E-001 7.407407407407406E-002 3.365003413378599E-001 3.365003413378599E-001 -5.047505120067898E-001 1.111111111111111E-001 3.365003413378599E-001 -5.047505120067898E-001 -5.047505120067898E-001 5.555555555555554E-002 -5.047505120067898E-001 -5.047505120067898E-001 -5.047505120067898E-001 9.259259259259257E-003 3743 3743 3667 3659 3668 3671 3658 3632 3662 3640 3628 3659 3655 3658 3658 3638 3652 3638 3656 3636 3648 ; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json 9bb95d9151802a9cb2f32ee9ca8fc1d6 684a83824a40cdfb1ec9aec8a649f37e790430d0 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/hf_pbesol_v1.uspp.F.UPF", "./pseudo/hf_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": "3a8e4b00-6224-4690-84a7-b62f1977039e"}' . 13 1/.aiida/job_tmpl.json 7b234b651b817afec3d003cbce13ed57 9043d229e5081aa515ef4de8eb970147426cd621 ? 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-35145", "stdin_name": null}' . 14 1/_aiidasubmit.sh 2b2a599ecb1c8b5e4c4c84b72da3b9c1 ce3772a0f96109a6466db88a88a424015703c93c ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35145" #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 99a17fc506a45e2f08e845d41b0df57d c2358a37c43976e05f8173d5fcb5c806de8fbcb7 ? 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 Hf 178.49 hf_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0502565384 2.0502565384 2.0502565384 O 2.0502565384 2.0502565384 0.0000000000 O 2.0502565384 0.0000000000 2.0502565384 O 0.0000000000 2.0502565384 2.0502565384 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out 7643cd1235493c9ce09f501189c83182 6aa5b8d09338c4f87e984cd60e5095fd9bcfeede ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 1:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2869 1153 341 115361 29279 4729 bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.88 Mb ( 115361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170595 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.0 secs per-process dynamical memory: 87.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.743E-01 0.000E+00 total cpu time spent up to now is 22.3 secs total energy = -325.56112147 Ry Harris-Foulkes estimate = -326.62168049 Ry estimated scf accuracy < 1.30634607 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.5 negative rho (up, down): 1.768E-01 0.000E+00 total cpu time spent up to now is 29.9 secs total energy = -325.67418960 Ry Harris-Foulkes estimate = -326.52110638 Ry estimated scf accuracy < 1.86339070 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.9 negative rho (up, down): 1.808E-01 0.000E+00 total cpu time spent up to now is 37.3 secs total energy = -326.08666738 Ry Harris-Foulkes estimate = -326.10348833 Ry estimated scf accuracy < 0.03994267 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 3.1 negative rho (up, down): 1.819E-01 0.000E+00 total cpu time spent up to now is 44.8 secs total energy = -326.09562453 Ry Harris-Foulkes estimate = -326.09583671 Ry estimated scf accuracy < 0.00067096 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.7 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 52.5 secs total energy = -326.09585881 Ry Harris-Foulkes estimate = -326.09590020 Ry estimated scf accuracy < 0.00005696 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.1 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 60.0 secs total energy = -326.09587723 Ry Harris-Foulkes estimate = -326.09588867 Ry estimated scf accuracy < 0.00002219 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 2.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 67.3 secs total energy = -326.09587908 Ry Harris-Foulkes estimate = -326.09587991 Ry estimated scf accuracy < 0.00000136 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 2.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 74.7 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 82.1 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 7.3E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 89.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1405 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0605 -19.0589 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1372 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1388 -19.0099 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1372 -23.7577 -19.1394 -19.0564 -19.0558 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7381 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2864 -5.2864 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1365 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1734 -19.1734 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4221 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7701 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46986782 Ry hartree contribution = 52.13993327 Ry xc contribution = -115.39150647 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.23 0.00000159 0.00000000 0.00000000 0.23 0.00 0.00 0.00000000 0.00000159 0.00000000 0.00 0.23 0.00 0.00000000 0.00000000 0.00000159 0.00 0.00 0.23 kinetic stress (kbar) 21159.72 0.00 0.00 0.00 21159.72 0.00 0.00 0.00 21159.72 local stress (kbar) 353.78 0.00 -0.00 0.00 353.78 0.00 -0.00 0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.97 0.00 0.00 0.00 5494.97 -0.00 0.00 -0.00 5494.97 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 -0.00 -0.00 -0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 = -326.0958794712 Ry Begin final coordinates new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 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 2869 1153 341 115361 29279 4729 bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170595 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 144.2 secs per-process dynamical memory: 100.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.9 negative rho (up, down): 1.734E-01 0.000E+00 total cpu time spent up to now is 152.8 secs total energy = -325.54891023 Ry Harris-Foulkes estimate = -326.62630414 Ry estimated scf accuracy < 1.32434082 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.6 negative rho (up, down): 1.764E-01 0.000E+00 total cpu time spent up to now is 160.3 secs total energy = -325.66630646 Ry Harris-Foulkes estimate = -326.52569185 Ry estimated scf accuracy < 1.88573676 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.9 negative rho (up, down): 1.809E-01 0.000E+00 total cpu time spent up to now is 167.7 secs total energy = -326.08622751 Ry Harris-Foulkes estimate = -326.10387394 Ry estimated scf accuracy < 0.04252751 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.5 negative rho (up, down): 1.820E-01 0.000E+00 total cpu time spent up to now is 175.1 secs total energy = -326.09556602 Ry Harris-Foulkes estimate = -326.09588298 Ry estimated scf accuracy < 0.00087009 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 5.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 182.9 secs total energy = -326.09585414 Ry Harris-Foulkes estimate = -326.09590969 Ry estimated scf accuracy < 0.00007900 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 190.3 secs total energy = -326.09587834 Ry Harris-Foulkes estimate = -326.09588388 Ry estimated scf accuracy < 0.00001144 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 197.6 secs total energy = -326.09587918 Ry Harris-Foulkes estimate = -326.09587972 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 205.0 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587948 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 2.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 212.4 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-13, avg # of iterations = 3.3 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 220.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7679 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1445 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7333 -5.7333 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0589 -19.0171 -7.4623 -6.7036 -6.6951 -5.7428 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3942 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1372 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3131 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7549 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7224 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7521 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1600 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7491 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7004 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1372 -23.7578 -19.1394 -19.0564 -19.0558 -7.3400 -6.6071 -6.4141 -5.7459 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7808 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7523 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9999 5.2781 5.4135 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1365 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8889 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1734 -19.1734 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4221 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7396 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9085 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46986308 Ry hartree contribution = 52.13992823 Ry xc contribution = -115.39150617 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.23 0.00000158 0.00000000 0.00000000 0.23 0.00 0.00 0.00000000 0.00000158 0.00000000 0.00 0.23 0.00 0.00000000 0.00000000 0.00000158 0.00 0.00 0.23 kinetic stress (kbar) 21159.72 0.00 0.00 0.00 21159.72 0.00 0.00 0.00 21159.72 local stress (kbar) 353.78 -0.00 -0.00 -0.00 353.78 0.00 -0.00 0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.97 -0.00 0.00 -0.00 5494.97 -0.00 0.00 -0.00 5494.97 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 -0.00 -0.00 -0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 : 20.79s CPU 21.01s WALL ( 2 calls) electrons : 148.35s CPU 150.46s WALL ( 2 calls) forces : 20.85s CPU 20.97s WALL ( 2 calls) stress : 55.70s CPU 56.21s WALL ( 2 calls) Called by init_run: wfcinit : 0.80s CPU 0.83s WALL ( 2 calls) potinit : 2.76s CPU 2.81s WALL ( 2 calls) Called by electrons: c_bands : 18.29s CPU 18.46s WALL ( 20 calls) sum_band : 57.55s CPU 58.39s WALL ( 20 calls) v_of_rho : 4.59s CPU 4.75s WALL ( 22 calls) v_h : 0.32s CPU 0.31s WALL ( 22 calls) v_xc : 5.02s CPU 5.22s WALL ( 26 calls) newd : 73.92s CPU 74.77s WALL ( 22 calls) mix_rho : 0.65s CPU 0.66s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.57s WALL ( 138 calls) cegterg : 15.48s CPU 15.58s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 60 calls) addusdens : 52.60s CPU 53.41s WALL ( 20 calls) Called by *egterg: h_psi : 12.99s CPU 13.08s WALL ( 249 calls) s_psi : 0.76s CPU 0.76s WALL ( 249 calls) g_psi : 0.13s CPU 0.11s WALL ( 183 calls) cdiaghg : 0.28s CPU 0.29s WALL ( 243 calls) cegterg:over : 0.62s CPU 0.64s WALL ( 183 calls) cegterg:upda : 0.52s CPU 0.53s WALL ( 183 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 63 calls) Called by h_psi: h_psi:vloc : 11.42s CPU 11.51s WALL ( 249 calls) h_psi:vnl : 1.50s CPU 1.50s WALL ( 249 calls) add_vuspsi : 0.75s CPU 0.79s WALL ( 249 calls) General routines calbec : 1.02s CPU 0.99s WALL ( 321 calls) fft : 3.00s CPU 3.05s WALL ( 394 calls) ffts : 0.04s CPU 0.06s WALL ( 42 calls) fftw : 11.25s CPU 11.11s WALL ( 9968 calls) interpolate : 0.44s CPU 0.47s WALL ( 42 calls) Parallel routines fft_scatter : 2.10s CPU 2.11s WALL ( 10404 calls) PWSCF : 4m 6.15s CPU 4m10.70s WALL This run was terminated on: 19: 5:40 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915894 resources: utime ~1982s, stime ~18s, Rss ~281836, inblocks ~220733, outblocks ~155110 ; . 19 1/data-file.xml 45d3c3d399e050cc4fc620731c60179f 1f9a883bda800d70195ba77ed3086698773674f2 ? output ;
T T F F None free 7.748846719468276E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+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 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 3743 F 115361 29279 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 38 24 4.000000000000000E+001 4.376287178779040E-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 3743 3743 3667 3659 3668 3671 3658 3632 3662 3640 3628 3659 3655 3658 3658 3638 3652 3638 3656 3636 3648 ; . 20 2/ . . ? ? . . 21 2/.aiida/ . . ? input . . 22 2/.aiida/calcinfo.json 3a24b75cb176df18a08a3657c860e40e 6818d94c2b595ff62265f6175876a6fd75ec3536 ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/hf_pbesol_v1.uspp.F.UPF", "./pseudo/hf_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": "fe947fa8-a4df-4052-8937-61e9cbb6808e"}' . 23 2/.aiida/job_tmpl.json 6326ef6b50d78857c59d96bf36a3c606 c5a9bd93278a59d1a7619a2c9baf36892d195254 ? 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-35491", "stdin_name": null}' . 24 2/_aiidasubmit.sh 0d74c80808509c53ab429e8065998a3c ca995d66cf96cb82827a492938fb39e39b878b46 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35491" #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 9ff3320412a9bcadcf080f3256a3b10b 37a3a95aac108cade5a1d69a0690daa08faeeb70 ? 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 Hf 178.49 hf_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0502565384 2.0502565384 2.0502565384 O 2.0502565384 2.0502565384 0.0000000000 O 2.0502565384 0.0000000000 2.0502565384 O 0.0000000000 2.0502565384 2.0502565384 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out f91cd6fc6a9b1333c67a595a8c9b6b85 181ceb1dbaf931fbcd2ff4f78667742cbd73ad5c ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 8:58 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 2869 1153 341 115361 29279 4729 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5982 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.5982 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.2602 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.88 Mb ( 115361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.115244 Check: negative starting charge=(component2): -0.055350 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.214E-01 5.831E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 16.4 secs per-process dynamical memory: 112.6 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): 9.744E-02 7.701E-02 Magnetic moment per site: atom: 1 charge: 7.7649 magn: 0.2129 constr: 0.0000 atom: 2 charge: 7.4533 magn: 1.1987 constr: 0.0000 atom: 3 charge: 5.8261 magn: 0.9747 constr: 0.0000 atom: 4 charge: 5.8261 magn: 0.9747 constr: 0.0000 atom: 5 charge: 5.8261 magn: 0.9747 constr: 0.0000 total cpu time spent up to now is 26.5 secs total energy = -325.51378743 Ry Harris-Foulkes estimate = -325.36855192 Ry estimated scf accuracy < 1.97867720 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 3.0 negative rho (up, down): 9.511E-02 8.227E-02 Magnetic moment per site: atom: 1 charge: 7.8204 magn: 0.1004 constr: 0.0000 atom: 2 charge: 7.6167 magn: 0.7339 constr: 0.0000 atom: 3 charge: 5.5357 magn: 0.6658 constr: 0.0000 atom: 4 charge: 5.5357 magn: 0.6658 constr: 0.0000 atom: 5 charge: 5.5357 magn: 0.6658 constr: 0.0000 total cpu time spent up to now is 36.9 secs total energy = -325.60980809 Ry Harris-Foulkes estimate = -326.29062022 Ry estimated scf accuracy < 1.49151195 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 2.9 negative rho (up, down): 9.163E-02 8.990E-02 Magnetic moment per site: atom: 1 charge: 7.7572 magn: -0.0264 constr: 0.0000 atom: 2 charge: 7.5320 magn: 0.0469 constr: 0.0000 atom: 3 charge: 5.6370 magn: 0.1693 constr: 0.0000 atom: 4 charge: 5.6370 magn: 0.1693 constr: 0.0000 atom: 5 charge: 5.6370 magn: 0.1693 constr: 0.0000 total cpu time spent up to now is 47.1 secs total energy = -326.05639422 Ry Harris-Foulkes estimate = -326.08556505 Ry estimated scf accuracy < 0.22117280 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 = 5.53E-04, avg # of iterations = 2.4 negative rho (up, down): 9.093E-02 9.113E-02 Magnetic moment per site: atom: 1 charge: 7.7422 magn: -0.0258 constr: 0.0000 atom: 2 charge: 7.5086 magn: -0.0433 constr: 0.0000 atom: 3 charge: 5.6447 magn: 0.0427 constr: 0.0000 atom: 4 charge: 5.6447 magn: 0.0427 constr: 0.0000 atom: 5 charge: 5.6447 magn: 0.0427 constr: 0.0000 total cpu time spent up to now is 57.4 secs total energy = -326.09364200 Ry Harris-Foulkes estimate = -326.09155424 Ry estimated scf accuracy < 0.00300674 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 5.6 negative rho (up, down): 9.093E-02 9.101E-02 Magnetic moment per site: atom: 1 charge: 7.7443 magn: -0.0053 constr: 0.0000 atom: 2 charge: 7.5193 magn: -0.0151 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0125 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0125 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0125 constr: 0.0000 total cpu time spent up to now is 68.2 secs total energy = -326.09560713 Ry Harris-Foulkes estimate = -326.09533252 Ry estimated scf accuracy < 0.00049838 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 3.1 negative rho (up, down): 9.091E-02 9.091E-02 Magnetic moment per site: atom: 1 charge: 7.7461 magn: 0.0012 constr: 0.0000 atom: 2 charge: 7.5191 magn: -0.0009 constr: 0.0000 atom: 3 charge: 5.6417 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6417 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6417 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 78.6 secs total energy = -326.09585401 Ry Harris-Foulkes estimate = -326.09582530 Ry estimated scf accuracy < 0.00003286 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 3.3 negative rho (up, down): 9.090E-02 9.089E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5178 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0004 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0004 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0004 constr: 0.0000 total cpu time spent up to now is 89.1 secs total energy = -326.09587720 Ry Harris-Foulkes estimate = -326.09588149 Ry estimated scf accuracy < 0.00000839 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.8 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 99.4 secs total energy = -326.09587937 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 0.00000026 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 = 6.57E-10, avg # of iterations = 2.7 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 109.6 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.0E-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 = 4.97E-12, avg # of iterations = 3.7 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 120.3 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 7.2E-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 = 1.81E-12, avg # of iterations = 2.2 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 130.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8010 -6.8010 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1402 15.1402 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1474 7.2053 7.5301 8.2587 8.4203 8.7318 14.2791 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7381 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7703 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46987895 Ry hartree contribution = 52.13994791 Ry xc contribution = -115.39150997 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.090E-02 9.090E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.090E-02 9.090E-02 total stress (Ry/bohr**3) (kbar) P= 0.24 0.00000162 0.00000000 0.00000000 0.24 0.00 0.00 0.00000000 0.00000162 0.00000000 0.00 0.24 0.00 0.00000000 0.00000000 0.00000162 0.00 0.00 0.24 kinetic stress (kbar) 21159.73 0.00 0.00 0.00 21159.73 0.00 0.00 0.00 21159.73 local stress (kbar) 353.78 0.00 -0.00 0.00 353.78 -0.00 -0.00 -0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.98 -0.00 -0.00 -0.00 5494.98 -0.00 -0.00 -0.00 5494.98 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 -0.00 -0.00 -0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 = -326.0958794712 Ry Begin final coordinates new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 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 2869 1153 341 115361 29279 4729 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.115244 Check: negative starting charge=(component2): -0.055350 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.214E-01 5.831E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 205.0 secs per-process dynamical memory: 134.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.1 negative rho (up, down): 9.700E-02 7.656E-02 Magnetic moment per site: atom: 1 charge: 7.7614 magn: 0.2129 constr: 0.0000 atom: 2 charge: 7.4443 magn: 1.2024 constr: 0.0000 atom: 3 charge: 5.8251 magn: 0.9721 constr: 0.0000 atom: 4 charge: 5.8251 magn: 0.9721 constr: 0.0000 atom: 5 charge: 5.8251 magn: 0.9721 constr: 0.0000 total cpu time spent up to now is 217.3 secs total energy = -325.50006252 Ry Harris-Foulkes estimate = -325.37288346 Ry estimated scf accuracy < 1.99909012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.61 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 3.1 negative rho (up, down): 9.511E-02 8.211E-02 Magnetic moment per site: atom: 1 charge: 7.8198 magn: 0.1013 constr: 0.0000 atom: 2 charge: 7.6164 magn: 0.7381 constr: 0.0000 atom: 3 charge: 5.5337 magn: 0.6658 constr: 0.0000 atom: 4 charge: 5.5337 magn: 0.6658 constr: 0.0000 atom: 5 charge: 5.5337 magn: 0.6658 constr: 0.0000 total cpu time spent up to now is 227.7 secs total energy = -325.59870437 Ry Harris-Foulkes estimate = -326.29737745 Ry estimated scf accuracy < 1.52590877 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 2.9 negative rho (up, down): 9.198E-02 8.996E-02 Magnetic moment per site: atom: 1 charge: 7.7594 magn: -0.0242 constr: 0.0000 atom: 2 charge: 7.5355 magn: 0.0584 constr: 0.0000 atom: 3 charge: 5.6369 magn: 0.1762 constr: 0.0000 atom: 4 charge: 5.6369 magn: 0.1762 constr: 0.0000 atom: 5 charge: 5.6369 magn: 0.1762 constr: 0.0000 total cpu time spent up to now is 238.0 secs total energy = -326.05524165 Ry Harris-Foulkes estimate = -326.08627923 Ry estimated scf accuracy < 0.22662443 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 = 5.67E-04, avg # of iterations = 2.2 negative rho (up, down): 9.106E-02 9.122E-02 Magnetic moment per site: atom: 1 charge: 7.7426 magn: -0.0264 constr: 0.0000 atom: 2 charge: 7.5083 magn: -0.0445 constr: 0.0000 atom: 3 charge: 5.6449 magn: 0.0443 constr: 0.0000 atom: 4 charge: 5.6449 magn: 0.0443 constr: 0.0000 atom: 5 charge: 5.6449 magn: 0.0443 constr: 0.0000 total cpu time spent up to now is 248.1 secs total energy = -326.09344842 Ry Harris-Foulkes estimate = -326.09137208 Ry estimated scf accuracy < 0.00346213 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.30 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-06, avg # of iterations = 5.3 negative rho (up, down): 9.096E-02 9.104E-02 Magnetic moment per site: atom: 1 charge: 7.7439 magn: -0.0075 constr: 0.0000 atom: 2 charge: 7.5184 magn: -0.0181 constr: 0.0000 atom: 3 charge: 5.6424 magn: 0.0162 constr: 0.0000 atom: 4 charge: 5.6424 magn: 0.0162 constr: 0.0000 atom: 5 charge: 5.6424 magn: 0.0162 constr: 0.0000 total cpu time spent up to now is 258.9 secs total energy = -326.09559566 Ry Harris-Foulkes estimate = -326.09529785 Ry estimated scf accuracy < 0.00052601 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.4 negative rho (up, down): 9.089E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7461 magn: 0.0013 constr: 0.0000 atom: 2 charge: 7.5191 magn: -0.0008 constr: 0.0000 atom: 3 charge: 5.6416 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6416 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6416 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 269.4 secs total energy = -326.09583723 Ry Harris-Foulkes estimate = -326.09578921 Ry estimated scf accuracy < 0.00003999 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.5 negative rho (up, down): 9.090E-02 9.089E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5178 magn: -0.0005 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 279.8 secs total energy = -326.09587680 Ry Harris-Foulkes estimate = -326.09588189 Ry estimated scf accuracy < 0.00001028 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.7 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 290.0 secs total energy = -326.09587937 Ry Harris-Foulkes estimate = -326.09587944 Ry estimated scf accuracy < 0.00000023 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 = 5.80E-10, avg # of iterations = 2.9 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 300.3 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.0E-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 = 4.92E-12, avg # of iterations = 3.9 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 310.9 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 7.4E-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 = 1.85E-12, avg # of iterations = 2.1 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 321.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8010 -6.8010 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0677 8.0677 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1500 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1591 7.0618 7.1474 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9833 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2050 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9866 5.9866 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8010 -6.8010 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3366 8.3366 8.3366 9.0952 9.0952 9.0952 13.1056 13.1056 13.9758 14.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0677 8.0677 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1402 15.1402 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1500 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1591 7.0618 7.1474 7.2053 7.5301 8.2587 8.4203 8.7318 14.2791 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9187 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7381 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9833 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2050 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 17.3069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9866 5.9866 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9085 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 3.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46988440 Ry hartree contribution = 52.13995504 Ry xc contribution = -115.39151166 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.090E-02 9.090E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.090E-02 9.090E-02 total stress (Ry/bohr**3) (kbar) P= 0.24 0.00000164 0.00000000 0.00000000 0.24 0.00 0.00 0.00000000 0.00000164 0.00000000 0.00 0.24 0.00 0.00000000 0.00000000 0.00000164 0.00 0.00 0.24 kinetic stress (kbar) 21159.73 0.00 0.00 0.00 21159.73 0.00 0.00 0.00 21159.73 local stress (kbar) 353.78 -0.00 -0.00 -0.00 353.78 -0.00 -0.00 -0.00 353.78 nonloc. stress (kbar) 272.82 0.00 0.00 0.00 272.82 0.00 0.00 0.00 272.82 hartree stress (kbar) 5494.98 0.00 0.00 0.00 5494.98 -0.00 0.00 -0.00 5494.98 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 0.00 -0.00 0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 : 23.55s CPU 23.83s WALL ( 2 calls) electrons : 228.01s CPU 230.43s WALL ( 2 calls) forces : 30.51s CPU 30.71s WALL ( 2 calls) stress : 82.13s CPU 82.81s WALL ( 2 calls) Called by init_run: wfcinit : 1.39s CPU 1.40s WALL ( 2 calls) potinit : 3.40s CPU 3.47s WALL ( 2 calls) Called by electrons: c_bands : 35.34s CPU 35.62s WALL ( 22 calls) sum_band : 92.79s CPU 93.73s WALL ( 22 calls) v_of_rho : 11.74s CPU 11.84s WALL ( 24 calls) v_h : 0.39s CPU 0.39s WALL ( 24 calls) v_xc : 13.04s CPU 13.19s WALL ( 28 calls) newd : 93.90s CPU 94.87s WALL ( 24 calls) mix_rho : 1.60s CPU 1.60s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.02s WALL ( 250 calls) cegterg : 29.00s CPU 29.16s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 110 calls) addusdens : 83.66s CPU 84.53s WALL ( 22 calls) Called by *egterg: h_psi : 24.25s CPU 24.40s WALL ( 446 calls) s_psi : 1.41s CPU 1.39s WALL ( 446 calls) g_psi : 0.17s CPU 0.19s WALL ( 326 calls) cdiaghg : 0.53s CPU 0.52s WALL ( 436 calls) cegterg:over : 1.11s CPU 1.15s WALL ( 326 calls) cegterg:upda : 0.99s CPU 0.95s WALL ( 326 calls) cegterg:last : 0.41s CPU 0.42s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 21.37s CPU 21.51s WALL ( 446 calls) h_psi:vnl : 2.72s CPU 2.74s WALL ( 446 calls) add_vuspsi : 1.44s CPU 1.45s WALL ( 446 calls) General routines calbec : 1.76s CPU 1.78s WALL ( 576 calls) fft : 6.30s CPU 6.37s WALL ( 812 calls) ffts : 0.11s CPU 0.14s WALL ( 92 calls) fftw : 20.19s CPU 20.19s WALL ( 17938 calls) interpolate : 1.11s CPU 1.13s WALL ( 92 calls) Parallel routines fft_scatter : 4.28s CPU 4.25s WALL ( 18842 calls) PWSCF : 6m 4.78s CPU 6m10.78s WALL This run was terminated on: 19:15: 8 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915959 resources: utime ~2939s, stime ~18s, Rss ~288160, inblocks ~253501, outblocks ~228472 ; . 29 2/data-file.xml 42ad6751032a2f727972fef80ff50eef cfe74d4b0e98447acc142ec25c968c073c12e95e ? output ;
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te\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"alloc= ated_machines_raw\": \"nid01528\", \"submission_time\": {\"date\": \"2014-1= 0-27T19:01:24.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"d= etailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --format= =3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comme= nt,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Gro= up,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVM= SizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority= ,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Su= spended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D4= 60082'\\nReturn Code: 0\\n-------------------------------------------------= ------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|A= veVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligibl= e|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSi= ze|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|No= deList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW= |Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU= |\\n8|ch3|1134|||||daint||00:34:08|2048|0:0|00:04:16|18:59:40|19:05:40|0:0|= 31143|ch3|460082|aiida-35145||||||||||8|1|nid01528||36542|normal|1|8|00:01:= 44|00:13:52|832|19:01:24|COMPLETED|18:59:40|00:00:00|00:00.196|00:30:00|00:= 01.620|22892|mounet|00:01.424|\\n1|ch3|1134|00:00:00|0|8528K|77072K|daint||= 00:04:16|256||00:04:16|19:01:24|19:05:40|0:0|||460082.batch|batch|88856K|ni= d01528|0|195068K|nid01528|0|00:00:00|nid01528|0|1|1|nid01528|1||||1|INVALID= |INVALID||19:01:24|COMPLETED|19:01:24|00:00:00|00:00.196||00:01.620|||00:01= .424|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460082\", \"R\", \"None\", \"d= aint05\", \"mounet\", \"1\", \"8\", \"nid01528\", \"normal\", \"30:00\", \"= 4:10\", \"2014-10-27T19:01:24\", \"aiida-35145\"], \"annotation\": \"None\"= , \"requested_wallclock_time_seconds\": 1800}", "job_id": "460082", "schedu= ler_state": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock_sec= onds": 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_ma= chine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/= daint/mounet/aiida_run/3a/8e/4b00-6224-4690-84a7-b62f1977039e", "state": "F= INISHED", "linkname_retrieved": "retrieved", "custom_scheduler_commands": "= #SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastch= ecktime": "2014-10-27T18:06:30.744969"}, "1955": {"cmdline": ["-nk", "8"]},= "1954": {"CONTROL": {"calculation": "vc-relax", "restart_mode": "from_scra= tch", "max_seconds": 1710, "wf_collect": true}, "ELECTRONS": {"diagonalizat= ion": "david", "mixing_mode": "plain", "mixing_beta": 0.7, "electron_maxste= p": 50, "conv_thr": 1e-10}, "SYSTEM": {"nspin": 2, "ecutwfc": 60, "occupati= ons": "smearing", "degauss": 0.02, "smearing": "gaussian", "starting_magnet= ization": [0.5, 0.5, 0.1], "ecutrho": 600}}, "1957": {"retrieve_list": ["ai= ida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_sche= duler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"460112\", \"wallclock_t= ime_seconds\": 374, \"title\": \"aiida-35491\", \"num_machines\": 1, \"job_= state\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"al= located_machines_raw\": \"nid01524\", \"submission_time\": {\"date\": \"201= 4-10-27T19:08:53.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", = \"detailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --form= at=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Com= ment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,G= roup,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,Max= VMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priori= ty,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,= Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs= =3D460112'\\nReturn Code: 0\\n---------------------------------------------= ----------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveR= SS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eli= gible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|Max= VMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNode= s|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCP= URAW|Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|Use= rCPU|\\n8|ch3|1134|||||daint||00:50:08|3008|0:0|00:06:16|19:08:15|19:15:09|= 0:0|31143|ch3|460112|aiida-35491||||||||||8|1|nid01524||36541|normal|1|8|00= :00:38|00:05:04|304|19:08:53|COMPLETED|19:08:15|00:00:00|00:00.164|00:30:00= |00:01.496|22892|mounet|00:01.332|\\n1|ch3|1134|00:00:00|0|8524K|77072K|dai= nt||00:06:16|376||00:06:16|19:08:53|19:15:09|0:0|||460112.batch|batch|99316= K|nid01524|0|195300K|nid01524|0|00:00:00|nid01524|0|1|1|nid01524|1||||1|INV= ALID|INVALID||19:08:53|COMPLETED|19:08:53|00:00:00|00:00.164||00:01.496|||0= 0:01.332|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460112\", \"R\", \"None\",= \"daint04\", \"mounet\", \"1\", \"8\", \"nid01524\", \"normal\", \"30:00\"= , \"6:14\", \"2014-10-27T19:08:53\", \"aiida-35491\"], \"annotation\": \"No= ne\", \"requested_wallclock_time_seconds\": 1800}", "job_id": "460112", "sc= heduler_state": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock= _seconds": 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_pe= r_machine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scra= tch/daint/mounet/aiida_run/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e", "state"= : "FINISHED", "linkname_retrieved": "retrieved", "custom_scheduler_commands= ": "#SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_la= stchecktime": "2014-10-27T18:16:03.573062"}, "3405": {"remote_path": "/scra= tch/daint/mounet/aiida_run/ae/5f/fba2-9900-48cb-b1d0-df9899ae5834"}, "1952"= : {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "1285": {"kinds": [{"symb= ols": ["Sr"], "weights": [1.0], "mass": 87.62, "name": "Sr"}, {"symbols": [= "Hf"], "mass": 178.49, "weights": [1.0], "name": "Hf"}, {"symbols": ["O"], = "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2": tru= e, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name": "Sr"}= , {"position": [2.069736075, 2.069736075, 2.069736075], "kind_name": "Hf"},= {"position": [2.069736075, 2.069736075, 0.0], "kind_name": "O"}, {"positio= n": [2.069736075, 0.0, 2.069736075], "kind_name": "O"}, {"position": [0.0, = 2.069736075, 2.069736075], "kind_name": "O"}], "cell": [[4.13947215, 0.0, 0= .0], [0.0, 4.13947215, 0.0], [0.0, 0.0, 4.13947215]]}, "1027": {"kinds": [{= "symbols": ["Sr"], "weights": [1.0], "mass": 87.62, "name": "Sr"}, {"symbol= s": ["Hf"], "mass": 178.49, "weights": [1.0], "name": "Hf"}, {"symbols": ["= O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2"= : true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name": = "Sr"}, {"position": [2.0502565384, 2.0502565384, 2.0502565384], "kind_name"= : "Hf"}, {"position": [2.0502565384, 2.0502565384, 0.0], "kind_name": "O"},= {"position": [2.0502565384, 0.0, 2.0502565384], "kind_name": "O"}, {"posit= ion": [0.0, 2.0502565384, 2.0502565384], "kind_name": "O"}], "cell": [[4.10= 05130768, 0.0, 0.0], [0.0, 4.1005130768, 0.0], [0.0, 0.0, 4.1005130768]]}, = "4649": {"array|energy_accuracy": [4], "array|energy_xc": [4], "array|latti= ce_vectors_relax": [3, 3, 3], "array|energy_threshold": [4], "array|energy_= one_electron": [4], "array|energy_smearing": [4], "array|atomic_positions_r= elax": [3, 5, 3], "array|fermi_energy": [4], "array|atomic_species_name": [= 5], "array|forces": [4, 5, 3], "array|scf_iterations": [4], "array|energy_e= wald": [4], "array|stress": [4, 3, 3], "array|energy_hartree": [4], "array|= energy": [4], "array|total_force": [4]}, "1594": {"retrieve_list": ["aiida.= out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_schedule= r-stderr.txt"], "last_jobinfo": "{\"job_id\": \"459992\", \"wallclock_time_= seconds\": 606, \"title\": \"aiida-34385\", \"num_machines\": 1, \"job_stat= e\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"alloca= ted_machines_raw\": \"nid02500\", \"submission_time\": {\"date\": \"2014-10= -27T18:47:02.000000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"de= tailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --format= =3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comme= nt,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Gro= up,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVM= SizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority= ,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Su= spended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D4= 59992'\\nReturn Code: 0\\n-------------------------------------------------= ------------\\nstdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|A= veVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligibl= e|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSi= ze|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|No= deList|NTasks|Priority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW= |Start|State|Submit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU= |\\n8|ch3|1134|||||daint||01:22:56|4976|0:0|00:10:22|18:42:36|18:57:24|0:0|= 31143|ch3|459992|aiida-34385||||||||||8|1|nid02500||36542|normal|1|8|00:04:= 26|00:35:28|2128|18:47:02|COMPLETED|18:42:36|00:00:00|00:00.176|00:30:00|00= :01.628|22892|mounet|00:01.452|\\n1|ch3|1134|00:00:00|0|8516K|77072K|daint|= |00:10:22|622||00:10:22|18:47:02|18:57:24|0:0|||459992.batch|batch|96136K|n= id02500|0|192080K|nid02500|0|00:00:00|nid02500|0|1|1|nid02500|1||||1|INVALI= D|INVALID||18:47:02|COMPLETED|18:47:02|00:00:00|00:00.176||00:01.628|||00:0= 1.452|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"459992\", \"R\", \"None\", \"= daint01\", \"mounet\", \"1\", \"8\", \"nid02500\", \"normal\", \"30:00\", \= "10:06\", \"2014-10-27T18:47:02\", \"aiida-34385\"], \"annotation\": \"None= \", \"requested_wallclock_time_seconds\": 1800}", "job_id": "459992", "sche= duler_state": "DONE", "parser": "quantumespresso.basicpw", "max_wallclock_s= econds": 1800, "jobresource_params": {"num_machines": 1, "num_mpiprocs_per_= machine": 8, "default_mpiprocs_per_machine": 8}, "remote_workdir": "/scratc= h/daint/mounet/aiida_run/ae/5f/fba2-9900-48cb-b1d0-df9899ae5834", "state": = "FINISHED", "linkname_retrieved": "retrieved", "custom_scheduler_commands":= "#SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_last= checktime": "2014-10-27T17:58:00.343849"}, "3966": {}, "4648": {"xml_warnin= gs": [], "monkhorst_pack_offset": [0, 0, 0], "non_colinear_calculation": fa= lse, "symmetries": [{"symmetry_number": 0, "t_rev": "0"}, {"symmetry_number= ": 33, "t_rev": "0"}, {"symmetry_number": 34, "t_rev": "0"}, {"symmetry_num= ber": 35, "t_rev": "0"}, {"symmetry_number": 36, "t_rev": "0"}, {"symmetry_= number": 37, "t_rev": "0"}, {"symmetry_number": 38, "t_rev": "0"}, {"symmet= ry_number": 39, "t_rev": "0"}, {"symmetry_number": 40, "t_rev": "0"}, {"sym= metry_number": 41, "t_rev": "0"}, {"symmetry_number": 42, "t_rev": "0"}, {"= symmetry_number": 43, "t_rev": "0"}, {"symmetry_number": 44, "t_rev": "0"},= {"symmetry_number": 45, "t_rev": "0"}, {"symmetry_number": 46, "t_rev": "0= "}, {"symmetry_number": 47, "t_rev": "0"}, {"symmetry_number": 48, "t_rev":= "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"symmetry_number": 50, "t_re= v": "0"}, {"symmetry_number": 51, "t_rev": "0"}, {"symmetry_number": 52, "t= _rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_number": 54,= "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}, {"symmetry_number": = 32, "t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_number= ": 34, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry_num= ber": 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symmetry_= number": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"symmet= ry_number": 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, {"sym= metry_number": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"= symmetry_number": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": "0"},= {"symmetry_number": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0= "}, {"symmetry_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev":= "0"}, {"symmetry_number": 50, "t_rev": "0"}, {"symmetry_number": 51, "t_re= v": "0"}, {"symmetry_number": 52, "t_rev": "0"}, {"symmetry_number": 53, "t= _rev": "0"}, {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_number": 55,= "t_rev": "0"}], "format_version": "1.4.0", "number_of_atoms": 5, "energy_h= artree_units": "eV", "energy": -4436.76000895941, "rho_cutoff_units": "eV",= "energy_hartree": 709.399734429368, "inversion_symmetry": true, "has_elect= ric_field": false, "magnetization_angle2": [0.0, 0.0, 0.0], "homo": 11.9084= 811076984, "number_of_atomic_wfc": 38, "number_of_bands": 24, "fixed_occupa= tions": false, "monkhorst_pack_grid": [6, 6, 6], "energy_ewald_units": "eV"= , "spin_orbit_domag": false, "wfc_cutoff_units": "eV", "fft_grid": [64, 64,= 64], "fermi_energy": 11.9084811076984, "lsda": false, "wall_time": " 10= m17.20s ", "magnetization_angle1": [0.0, 0.0, 0.0], "pp_check_flag": true, = "energy_ewald": -2753.4442226314, "ethr": [], "no_time_rev_operations": fal= se, "energy_accuracy_units": "eV", "smearing_method": true, "number_of_symm= etries": 48, "number_of_species": 3, "number_of_bravais_symmetries": 48, "p= arser_info": "AiiDA QE Parser v0.1", "k_points_units": "2 pi / Angstrom", "= smooth_fft_grid": [40, 40, 40], "homo_units": "eV", "energy_smearing_units"= : "eV", "constraint_mag": 0, "fermi_energy_units": "eV", "warnings": [], "d= o_not_use_time_reversal": false, "rho_cutoff": 8163.41503518, "pointgroup_s= choenflies": "O_h", "energy_threshold": 1e-13, "pointgroup_international": = "m-3m", "lda_plus_u_calculation": false, "scf_iterations": 11, "beta_real_s= pace": false, "charge_density": "./charge-density.dat", "dft_exchange_corre= lation": "SLA PW PSX PSC", "parser_warnings": [], "wall_time_seconds": = 617.2, "number_of_k_points": 20, "has_dipole_correction": false, "starting_= magnetization": [0.0, 0.0, 0.0], "symmetries_units": "crystal", "volume": 6= 8.9468777005736, "forces_units": "ev / angstrom", "stress": [[0.02294838842= 69009, 0.0, 0.0], [0.0, 0.0229483884269009, 0.0], [0.0, 0.0, 0.022948388426= 9009]], "spin_orbit_calculation": false, "creator_name": "pwscf", "energy_o= ne_electron_units": "eV", "wfc_cutoff": 816.341503518, "tetrahedron_method"= : false, "time_reversal_flag": true, "stress_units": "GPascal", "energy_one= _electron": -822.734286757457, "format_name": "qexml", "total_force_units":= "ev / angstrom", "energy_xc": -1569.98123399992, "energy_smearing": 0.0, "= q_real_space": false, "energy_units": "eV", "total_force": 0.0, "number_of_= spin_components": 1, "energy_accuracy": 6.938902779903e-12, "lkpoint_dir": = true, "number_of_electrons": 40.0, "energy_xc_units": "eV", "creator_versio= n": "5.1"}, "1577": {"element": "Sr", "md5": "635bff1625df5273dba4129a01ed8= c82", "filename": "sr_pbesol_v1.uspp.F.UPF"}}} ; quoted-printable 31 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"export_version": "0.2", "aiida_version": "0.6.0", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 32 aiida/nodes/ . . ? ? . . 33 aiida/nodes/0a/ . . ? ? . . 34 aiida/nodes/0a/88/ . . ? ? . . 35 aiida/nodes/0a/88/f233-1fd2-435b-9a90-1439dec665f4/ . . ? ? . . 36 aiida/nodes/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/ . . ? ? . . 37 aiida/nodes/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/hf_pbesol_v1.uspp.F.UPF 1d7e7182f9221591a5725b24510b8ba7 ecc2a67f48417a64a25375c0734c90e4f2624e84 ? ? ; 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 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.50000000000 -6.03435808600 5P 5 1 6.00 0.00000000000 1.60000000000 -3.72243819300 6S 6 0 0.00 0.00000000000 1.50000000000 -1.27835090100 6P 6 1 0.00 0.00000000000 1.60000000000 -0.87093604300 5D 5 2 2.00 0.00000000000 1.75000000000 -1.22698887600 0 Version Number Hf Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 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-4.36281885952E-01 -4.67662198992E-01 -5.00713179770E-01 -5.35431842038E-01 -5.71797434775E-01 -6.09768397159E-01 -6.49279041926E-01 -6.90235973859E-01 -7.32514268958E-01 -7.75953445417E-01 -8.20353282820E-01 -8.65469558591E-01 -9.11009804238E-01 -9.56629205784E-01 -1.00192681681E+00 -1.04644228545E+00 -1.08965335292E+00 -1.13097442703E+00 -1.16975660258E+00 -1.20528955889E+00 -1.23680584285E+00 -1.26348811230E+00 -1.28447999280E+00 -1.29890126469E+00 -1.30586815351E+00 -1.30451953310E+00 -1.29404984716E+00 -1.27374950935E+00 -1.24305341323E+00 -1.20159796196E+00 -1.14928665558E+00 -1.08636372170E+00 -1.01349446288E+00 -9.31849859002E-01 -8.43191392406E-01 -7.49949946715E-01 -6.55289804146E-01 -5.63145051992E-01 -4.84120516889E-01 -3.92212681646E-01 -2.97048486714E-01 -2.05690208354E-01 -1.25254935452E-01 -6.21161766645E-02 -2.08110002015E-02 -2.33954741454E-03 -6.93826175923E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 13 Number of nonzero Dij 1 1 -4.01405732276E+00 1 2 -1.05830021228E+00 1 3 1.65927842511E+00 2 2 -4.09572204891E+00 2 3 3.76018565473E+00 3 3 -4.99819951441E+00 4 4 -3.76384198907E+00 4 5 -1.48453766073E+00 5 5 -1.81725191471E+00 6 6 -2.17546267552E+00 6 7 -1.88892332563E-01 7 7 1.76910608803E-01 8 8 9.12838218048E-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 6 1.20000000000E+00 7 1.20000000000E+00 1 1 0 i j (l(j)) -6.51570474541E-01 Q_int 0.00000000000E+00 -3.45132243327E-12 -1.40422803406E-11 -3.21390520432E-11 -5.81224928400E-11 -9.23886761258E-11 -1.35349453768E-10 -1.87433036410E-10 -2.49084594412E-10 -3.20766880130E-10 -4.02960872306E-10 -4.96166443314E-10 -6.00903050091E-10 -7.17710449554E-10 -8.47149439375E-10 -9.89802624996E-10 -1.14627521380E-09 -1.31719583739E-09 -1.50321740294E-09 -1.70501797468E-09 -1.92330168648E-09 -2.15879968673E-09 -2.41227111655E-09 -2.68450412255E-09 -2.97631690528E-09 -3.28855880471E-09 -3.62211142395E-09 -3.97788979257E-09 -4.35684357093E-09 -4.75995829685E-09 -5.18825667625E-09 -5.64279991915E-09 -6.12468912269E-09 -6.63506670276E-09 -7.17511787600E-09 -7.74607219382E-09 -8.34920513034E-09 -8.98583972613E-09 -9.65734828955E-09 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 38 aiida/nodes/1c/ . . ? ? . . 39 aiida/nodes/1c/4c/ . . ? ? . . 40 aiida/nodes/1c/4c/eaaa-246b-4874-9516-ae3581b25812/ . . ? ? . . 41 aiida/nodes/1c/4c/eaaa-246b-4874-9516-ae3581b25812/path/ . . ? ? . . 42 aiida/nodes/24/ . . ? ? . . 43 aiida/nodes/24/01/ . . ? ? . . 44 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 45 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 46 aiida/nodes/27/ . . ? ? . . 47 aiida/nodes/27/22/ . . ? ? . . 48 aiida/nodes/27/22/f8a5-74fe-41c3-bf91-781b6efcb6b0/ . . ? ? . . 49 aiida/nodes/27/22/f8a5-74fe-41c3-bf91-781b6efcb6b0/path/ . . ? ? . . 50 aiida/nodes/27/22/f8a5-74fe-41c3-bf91-781b6efcb6b0/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 51 aiida/nodes/27/22/f8a5-74fe-41c3-bf91-781b6efcb6b0/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 52 aiida/nodes/27/22/f8a5-74fe-41c3-bf91-781b6efcb6b0/path/aiida.out 03611b566c9eee071ae02dfdb8b309cf 482de8cc81bafa66699a2d8ae3278bd6531ac325 ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:47: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2933 1177 349 118721 30047 4945 bravais-lattice index = 0 lattice parameter (alat) = 7.8225 a.u. unit-cell volume = 478.6648 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.822469 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 118721 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30047 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 3840, 24) NL pseudopotentials 4.86 Mb ( 3840, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.91 Mb ( 118721) G-vector shells 0.91 Mb ( 118721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 3840, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170545 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 88.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.741E-01 0.000E+00 total cpu time spent up to now is 23.2 secs total energy = -325.55729478 Ry Harris-Foulkes estimate = -326.62637619 Ry estimated scf accuracy < 1.31642728 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 3.7 negative rho (up, down): 1.765E-01 0.000E+00 total cpu time spent up to now is 31.1 secs total energy = -325.64882984 Ry Harris-Foulkes estimate = -326.53177485 Ry estimated scf accuracy < 1.96207008 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 2.9 negative rho (up, down): 1.806E-01 0.000E+00 total cpu time spent up to now is 38.7 secs total energy = -326.08401499 Ry Harris-Foulkes estimate = -326.10352408 Ry estimated scf accuracy < 0.04656029 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 46.5 secs total energy = -326.09350834 Ry Harris-Foulkes estimate = -326.09371306 Ry estimated scf accuracy < 0.00067649 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 4.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 54.4 secs total energy = -326.09376458 Ry Harris-Foulkes estimate = -326.09379949 Ry estimated scf accuracy < 0.00005312 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 62.1 secs total energy = -326.09378141 Ry Harris-Foulkes estimate = -326.09378636 Ry estimated scf accuracy < 0.00001083 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 1.9 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 69.7 secs total energy = -326.09378199 Ry Harris-Foulkes estimate = -326.09378257 Ry estimated scf accuracy < 0.00000107 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.7 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 77.4 secs total energy = -326.09378228 Ry Harris-Foulkes estimate = -326.09378228 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.3 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 85.2 secs total energy = -326.09378228 Ry Harris-Foulkes estimate = -326.09378228 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-12, avg # of iterations = 2.6 negative rho (up, down): 1.816E-01 0.000E+00 total cpu time spent up to now is 92.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.6978 -24.2316 -19.5291 -19.5291 -19.5291 -7.7796 -7.0890 -7.0890 -6.2069 -6.2069 -6.2069 6.9740 6.9740 6.9740 8.0136 8.0136 8.0136 8.6942 8.6942 8.6942 12.6907 12.6907 12.6907 13.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3779 PWs) bands (ev): -50.6976 -24.2296 -19.5645 -19.5279 -19.5279 -7.7931 -7.0829 -6.9804 -6.2023 -6.2023 -6.0648 6.5942 6.9384 6.9384 7.7532 7.7532 7.8312 7.9203 8.6138 8.6138 12.8048 13.3239 13.3239 13.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -50.6974 -24.2256 -19.6338 -19.5254 -19.5254 -7.9189 -7.0706 -6.5639 -6.1931 -6.1931 -5.8426 5.5394 6.8890 6.8890 7.0419 7.2738 7.2738 7.5094 8.5253 8.5253 13.0744 14.6384 14.6384 14.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.6973 -24.2236 -19.6677 -19.5241 -19.5241 -7.9917 -7.0645 -6.3005 -6.1884 -6.1884 -5.7526 4.9267 6.7851 6.9537 6.9537 6.9737 6.9737 7.3649 8.4947 8.4947 13.2407 15.3654 15.4701 15.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -50.6975 -24.2275 -19.5642 -19.5629 -19.5266 -7.7434 -7.0183 -6.9951 -6.1971 -6.1034 -6.0261 6.3518 6.7572 6.8952 7.1611 7.5504 7.7995 7.9758 8.2331 8.4924 13.3959 13.4510 13.6467 14.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3757 PWs) bands (ev): -50.6973 -24.2232 -19.6334 -19.5616 -19.5242 -7.7860 -6.9959 -6.7188 -6.1866 -6.0186 -5.8546 5.5117 6.1471 6.7575 6.8253 7.1427 7.3467 7.9174 8.1686 8.3609 13.6608 14.5892 14.6956 15.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3760 PWs) bands (ev): -50.6972 -24.2211 -19.6675 -19.5606 -19.5229 -7.8380 -6.9768 -6.5709 -6.1813 -5.9318 -5.7762 4.9153 5.8909 6.7043 6.8569 6.8877 7.2183 7.9068 8.0911 8.3201 13.8064 15.2622 15.4254 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3764 PWs) bands (ev): -50.6970 -24.2184 -19.6331 -19.6319 -19.5218 -7.5774 -6.9287 -6.7774 -6.1735 -5.8176 -5.8035 5.2747 5.5238 5.7257 6.7028 6.8622 7.4049 7.6372 8.1572 8.6220 14.7762 14.8692 15.0606 15.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3742 PWs) bands (ev): -50.6969 -24.2160 -19.6671 -19.6320 -19.5206 -7.5158 -6.8654 -6.8133 -6.1670 -5.7347 -5.7159 4.8589 5.1420 5.6097 6.6726 6.6907 7.4572 7.5901 8.0929 8.7391 14.8888 15.3996 15.6267 15.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3724 PWs) bands (ev): -50.6968 -24.2135 -19.6670 -19.6670 -19.5194 -7.3112 -6.9043 -6.9043 -6.1598 -5.6377 -5.6377 4.6822 4.8715 5.1367 6.5846 6.5846 7.5748 7.5748 8.0191 8.9356 15.3980 15.3980 15.6400 15.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3761 PWs) bands (ev): -50.6974 -24.2253 -19.5629 -19.5629 -19.5618 -7.6511 -6.9879 -6.9879 -6.1311 -6.1311 -5.9639 6.1377 6.6955 6.6955 7.1169 7.1169 7.3929 8.1777 8.1777 8.2418 13.7362 13.7362 13.8855 14.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3755 PWs) bands (ev): -50.6972 -24.2209 -19.6327 -19.5606 -19.5602 -7.6350 -6.9198 -6.7759 -6.1939 -5.9705 -5.8592 5.4817 6.0297 6.3962 6.5695 6.8908 7.3438 8.0259 8.1057 8.2566 14.0475 14.6507 14.7981 15.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3768 PWs) bands (ev): -50.6970 -24.2187 -19.6670 -19.5598 -19.5589 -7.6736 -6.8806 -6.6307 -6.2306 -5.8454 -5.8198 4.9079 5.7782 6.2259 6.4650 6.8669 7.4195 7.9244 8.0720 8.1969 14.2009 15.2327 15.4434 16.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3762 PWs) bands (ev): -50.6969 -24.2162 -19.6316 -19.6309 -19.5580 -7.3933 -6.8629 -6.7325 -6.2030 -5.8973 -5.8139 5.2824 5.5967 5.7297 6.2554 6.3914 7.1206 8.0398 8.1050 8.6348 14.8622 14.9228 15.2130 15.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3750 PWs) bands (ev): -50.6968 -24.2139 -19.6659 -19.6306 -19.5568 -7.3257 -6.7648 -6.7524 -6.2284 -5.8222 -5.7589 4.8607 5.2596 5.6150 6.1547 6.3204 7.1516 8.0518 8.0647 8.7512 14.9856 15.3786 15.8278 15.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3748 PWs) bands (ev): -50.6967 -24.2114 -19.6654 -19.6654 -19.5555 -7.0737 -6.8302 -6.8302 -6.2101 -5.7343 -5.7343 4.6888 5.0351 5.1407 6.1692 6.1692 7.1499 8.0832 8.0832 8.9525 15.4673 15.4673 15.5264 16.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3734 PWs) bands (ev): -50.6967 -24.2117 -19.6292 -19.6286 -19.6286 -7.0644 -6.6812 -6.6812 -6.1067 -6.1067 -5.8720 5.2077 5.6562 5.7358 5.7358 5.8993 5.8993 8.4834 8.4834 8.7354 15.0979 15.2338 15.2338 16.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3754 PWs) bands (ev): -50.6966 -24.2095 -19.6635 -19.6281 -19.6272 -6.9431 -6.6626 -6.4873 -6.3145 -5.9985 -5.8856 4.8281 5.4377 5.5471 5.7027 5.7577 5.9192 8.5435 8.6452 8.8284 15.1310 15.3116 15.6892 16.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3760 PWs) bands (ev): -50.6965 -24.2073 -19.6623 -19.6623 -19.6261 -6.6216 -6.6216 -6.5585 -6.3082 -5.9875 -5.9875 4.6607 5.1489 5.3700 5.6959 5.7095 5.7095 8.7357 8.7357 8.9869 15.2515 15.3238 15.3238 16.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3840 PWs) bands (ev): -50.6963 -24.2053 -19.6607 -19.6607 -19.6607 -6.3561 -6.3561 -6.3561 -6.2752 -6.2752 -6.2752 4.5252 5.1530 5.1530 5.5420 5.5420 5.5420 9.0044 9.0044 9.0044 15.1134 15.1134 15.1134 17.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1500 ev ! total energy = -326.09378228 Ry Harris-Foulkes estimate = -326.09378228 Ry estimated scf accuracy < 4.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -63.20302918 Ry hartree contribution = 52.86659651 Ry xc contribution = -115.28757926 Ry ewald contribution = -200.46977035 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.816E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.816E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -46.35 -0.00031509 0.00000000 0.00000000 -46.35 0.00 0.00 0.00000000 -0.00031509 0.00000000 0.00 -46.35 0.00 0.00000000 0.00000000 -0.00031509 0.00 0.00 -46.35 kinetic stress (kbar) 20509.24 0.00 0.00 0.00 20509.24 0.00 0.00 0.00 20509.24 local stress (kbar) 63.66 0.00 0.00 0.00 63.66 0.00 0.00 0.00 63.66 nonloc. stress (kbar) 276.57 0.00 0.00 0.00 276.57 0.00 0.00 0.00 276.57 hartree stress (kbar) 5415.72 -0.00 0.00 -0.00 5415.72 -0.00 0.00 -0.00 5415.72 exc-cor stress (kbar) 17227.84 0.00 0.00 0.00 17227.84 0.00 0.00 0.00 17227.84 corecor stress (kbar) -23003.01 0.00 -0.00 0.00 -23003.01 0.00 -0.00 0.00 -23003.01 ewald stress (kbar) -20536.37 -0.00 0.00 -0.00 -20536.37 0.00 0.00 0.00 -20536.37 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 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -326.0937822814 Ry new trust radius = 0.0344678214 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 467.44216 a.u.^3 ( 69.26778 Ang^3 ) CELL_PARAMETERS (angstrom) 4.106864984 0.000000000 0.000000000 0.000000000 4.106864984 0.000000000 0.000000000 0.000000000 4.106864984 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.053432492 2.053432492 2.053432492 O 2.053432492 2.053432492 0.000000000 O 2.053432492 0.000000000 2.053432492 O 0.000000000 2.053432492 2.053432492 Writing output data file aiida.save Check: negative starting charge= -0.170545 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.170571 negative rho (up, down): 1.778E-01 0.000E+00 extrapolated charge 39.08841, renormalised to 40.00000 total cpu time spent up to now is 158.1 secs per-process dynamical memory: 94.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.5 negative rho (up, down): 1.839E-01 0.000E+00 total cpu time spent up to now is 166.5 secs total energy = -326.02495425 Ry Harris-Foulkes estimate = -327.14246794 Ry estimated scf accuracy < 0.05558503 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 4.8 negative rho (up, down): 1.832E-01 0.000E+00 total cpu time spent up to now is 174.6 secs total energy = -326.07658192 Ry Harris-Foulkes estimate = -326.16414446 Ry estimated scf accuracy < 0.27209017 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 3.0 negative rho (up, down): 1.825E-01 0.000E+00 total cpu time spent up to now is 182.4 secs total energy = -326.09753392 Ry Harris-Foulkes estimate = -326.10235733 Ry estimated scf accuracy < 0.02191184 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 2.2 negative rho (up, down): 1.820E-01 0.000E+00 total cpu time spent up to now is 190.0 secs total energy = -326.09511010 Ry Harris-Foulkes estimate = -326.09820457 Ry estimated scf accuracy < 0.00942734 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.3 negative rho (up, down): 1.819E-01 0.000E+00 total cpu time spent up to now is 197.7 secs total energy = -326.09595701 Ry Harris-Foulkes estimate = -326.09607833 Ry estimated scf accuracy < 0.00083015 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 3.8 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 205.3 secs total energy = -326.09578929 Ry Harris-Foulkes estimate = -326.09598586 Ry estimated scf accuracy < 0.00044144 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.5 negative rho (up, down): 1.817E-01 0.000E+00 total cpu time spent up to now is 213.0 secs total energy = -326.09587342 Ry Harris-Foulkes estimate = -326.09587359 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 4.1 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 221.0 secs total energy = -326.09587498 Ry Harris-Foulkes estimate = -326.09587563 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 228.8 secs total energy = -326.09587532 Ry Harris-Foulkes estimate = -326.09587531 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.4 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 236.4 secs total energy = -326.09587524 Ry Harris-Foulkes estimate = -326.09587533 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.1 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 244.1 secs total energy = -326.09587527 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 9.5E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-12, avg # of iterations = 3.7 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 251.9 secs total energy = -326.09587528 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 5.0E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 1.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 259.4 secs total energy = -326.09587528 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-13, avg # of iterations = 1.2 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 266.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.2303 -23.8462 -19.1038 -19.1038 -19.1038 -7.5514 -6.8486 -6.8486 -5.8284 -5.8284 -5.8284 7.2836 7.2836 7.2836 8.2832 8.2832 8.2832 9.0285 9.0285 9.0285 13.0372 13.0372 13.0372 13.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 ( 3779 PWs) bands (ev): -50.2302 -23.8440 -19.1437 -19.1023 -19.1023 -7.5633 -6.8420 -6.7237 -5.8234 -5.8234 -5.6857 6.9004 7.2397 7.2397 8.0157 8.0157 8.0926 8.2234 8.9484 8.9484 13.1562 13.6930 13.6930 14.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 ( 3755 PWs) bands (ev): -50.2299 -23.8395 -19.2216 -19.0995 -19.0995 -7.6928 -6.8288 -6.2680 -5.8133 -5.8133 -5.4571 5.8121 7.1705 7.1705 7.3105 7.5321 7.5321 7.7575 8.8607 8.8607 13.4388 15.0574 15.0574 15.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5040 ( 3764 PWs) bands (ev): -50.2298 -23.8373 -19.2596 -19.0980 -19.0980 -7.7684 -6.8221 -5.9821 -5.8083 -5.8083 -5.3625 5.1706 7.0470 7.2021 7.2021 7.2545 7.2545 7.6073 8.8308 8.8308 13.6146 15.7835 15.9315 15.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.1680 ( 3757 PWs) bands (ev): -50.2300 -23.8416 -19.1434 -19.1419 -19.1009 -7.5089 -6.7556 -6.7448 -5.8176 -5.7308 -5.6429 6.6333 7.0684 7.1875 7.4285 7.8043 8.0960 8.2540 8.5239 8.8301 13.7671 13.8269 14.0153 14.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.3360 ( 3757 PWs) bands (ev): -50.2298 -23.8368 -19.2212 -19.1404 -19.0981 -7.5518 -6.7413 -6.4191 -5.8061 -5.6468 -5.4703 5.7821 6.3846 7.0543 7.0964 7.3907 7.6123 8.2055 8.4495 8.7024 14.0465 14.9770 15.1180 15.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.5040 ( 3760 PWs) bands (ev): -50.2296 -23.8344 -19.2595 -19.1394 -19.0967 -7.6053 -6.7245 -6.2434 -5.8003 -5.5620 -5.3897 5.1598 6.1147 7.0025 7.0993 7.1528 7.4784 8.2001 8.3658 8.6631 14.2011 15.6705 15.8795 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360 0.3360 ( 3764 PWs) bands (ev): -50.2295 -23.8313 -19.2211 -19.2196 -19.0954 -7.3360 -6.6283 -6.4924 -5.7915 -5.4457 -5.4211 5.5163 5.7751 5.9859 6.9526 7.0959 7.6697 7.9141 8.5102 8.9134 15.2040 15.3033 15.4459 16.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360-0.5040 ( 3742 PWs) bands (ev): -50.2293 -23.8285 -19.2593 -19.2199 -19.0940 -7.2727 -6.5799 -6.4953 -5.7842 -5.3550 -5.3389 5.1101 5.3434 5.8727 6.9039 6.9281 7.7294 7.8642 8.4504 9.0337 15.3244 15.8529 16.0236 16.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5040-0.5040 ( 3724 PWs) bands (ev): -50.2292 -23.8256 -19.2592 -19.2592 -19.0927 -7.0749 -6.5904 -6.5904 -5.7761 -5.2577 -5.2577 4.9394 5.0648 5.3640 6.8107 6.8107 7.8532 7.8532 8.3824 9.2357 15.8519 15.8519 16.0654 16.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.1680 0.1680 ( 3761 PWs) bands (ev): -50.2299 -23.8391 -19.1419 -19.1419 -19.1406 -7.4075 -6.7255 -6.7255 -5.7582 -5.7582 -5.5778 6.4029 6.9859 6.9859 7.3817 7.3817 7.7170 8.4704 8.4704 8.5186 14.1088 14.1088 14.2802 15.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.1680 0.3360 ( 3755 PWs) bands (ev): -50.2296 -23.8341 -19.2204 -19.1393 -19.1388 -7.3888 -6.6588 -6.4739 -5.8198 -5.6000 -5.4731 5.7482 6.2682 6.6362 6.8359 7.1914 7.6509 8.3112 8.3932 8.5328 14.4442 15.0413 15.2177 15.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.1680-0.5040 ( 3768 PWs) bands (ev): -50.2295 -23.8316 -19.2590 -19.1385 -19.1373 -7.4289 -6.6212 -6.3055 -5.8549 -5.4704 -5.4367 5.1532 5.9985 6.4572 6.7327 7.1705 7.7315 8.2049 8.3577 8.4701 14.6101 15.6547 15.8551 16.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.3360 0.3360 ( 3762 PWs) bands (ev): -50.2293 -23.8288 -19.2194 -19.2185 -19.1363 -7.1339 -6.5602 -6.4450 -5.8291 -5.5296 -5.4311 5.5342 5.8426 5.9897 6.4974 6.6253 7.4406 8.3191 8.3860 8.9256 15.2789 15.3407 15.6262 16.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680 0.3360-0.5040 ( 3750 PWs) bands (ev): -50.2292 -23.8261 -19.2579 -19.2182 -19.1350 -7.0641 -6.4656 -6.4446 -5.8526 -5.4474 -5.3836 5.1132 5.4671 5.8782 6.3858 6.5593 7.4766 8.3308 8.3432 9.0457 15.4174 15.8111 16.2408 16.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680-0.5040-0.5040 ( 3748 PWs) bands (ev): -50.2291 -23.8233 -19.2574 -19.2574 -19.1335 -6.8196 -6.5129 -6.5129 -5.8319 -5.3607 -5.3607 4.9482 5.2378 5.3683 6.4000 6.4000 7.4811 8.3637 8.3637 9.2534 15.9122 15.9122 15.9374 16.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360 0.3360 0.3360 ( 3734 PWs) bands (ev): -50.2291 -23.8237 -19.2167 -19.2159 -19.2159 -6.7740 -6.3740 -6.3740 -5.7476 -5.7476 -5.4948 5.4793 5.9045 5.9932 5.9932 6.1320 6.1320 8.7712 8.7712 9.0288 15.5182 15.6393 15.6393 16.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360 0.3360-0.5040 ( 3754 PWs) bands (ev): -50.2289 -23.8212 -19.2551 -19.2154 -19.2142 -6.6471 -6.3376 -6.1901 -5.9474 -5.6334 -5.5190 5.0900 5.6557 5.8109 5.9323 6.0170 6.1574 8.8317 8.9386 9.1248 15.5446 15.7204 16.0923 16.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360-0.5040-0.5040 ( 3760 PWs) bands (ev): -50.2288 -23.8187 -19.2538 -19.2538 -19.2131 -6.2939 -6.2939 -6.2637 -5.9405 -5.6305 -5.6305 4.9301 5.3768 5.5915 5.9406 5.9406 5.9597 9.0305 9.0305 9.2892 15.6455 15.7293 15.7293 17.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5040-0.5040-0.5040 ( 3840 PWs) bands (ev): -50.2287 -23.8164 -19.2520 -19.2520 -19.2520 -5.9933 -5.9933 -5.9933 -5.9563 -5.9563 -5.9563 4.8003 5.3811 5.3811 5.7730 5.7730 5.7730 9.3074 9.3074 9.3074 15.5012 15.5012 15.5012 17.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6675 ev ! total energy = -326.09587528 Ry Harris-Foulkes estimate = -326.09587528 Ry estimated scf accuracy < 4.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.91864867 Ry hartree contribution = 52.25849126 Ry xc contribution = -115.37428303 Ry ewald contribution = -202.06143483 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -7.68 -0.00005219 0.00000000 0.00000000 -7.68 0.00 0.00 0.00000000 -0.00005219 0.00000000 0.00 -7.68 0.00 0.00000000 0.00000000 -0.00005219 0.00 0.00 -7.68 kinetic stress (kbar) 21051.59 0.00 0.00 0.00 21051.59 0.00 0.00 0.00 21051.59 local stress (kbar) 304.94 -0.00 -0.00 -0.00 304.94 -0.00 -0.00 -0.00 304.94 nonloc. stress (kbar) 273.71 0.00 0.00 0.00 273.71 0.00 0.00 0.00 273.71 hartree stress (kbar) 5481.95 -0.00 -0.00 -0.00 5481.95 -0.00 -0.00 -0.00 5481.95 exc-cor stress (kbar) 17634.64 0.00 0.00 0.00 17634.64 0.00 0.00 0.00 17634.64 corecor stress (kbar) -23558.12 -0.00 -0.00 -0.00 -23558.12 -0.00 -0.00 -0.00 -23558.12 ewald stress (kbar) -21196.39 -0.00 0.00 -0.00 -21196.39 0.00 0.00 0.00 -21196.39 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 = -326.0937822814 Ry enthalpy new = -326.0958752756 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0066878672 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 Writing output data file aiida.save Check: negative starting charge= -0.170571 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.170605 negative rho (up, down): 1.810E-01 0.000E+00 extrapolated charge 39.82328, renormalised to 40.00000 total cpu time spent up to now is 332.8 secs per-process dynamical memory: 94.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 1.822E-01 0.000E+00 total cpu time spent up to now is 340.8 secs total energy = -326.09319232 Ry Harris-Foulkes estimate = -326.29668057 Ry estimated scf accuracy < 0.00212921 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 4.7 negative rho (up, down): 1.821E-01 0.000E+00 total cpu time spent up to now is 348.9 secs total energy = -326.09524365 Ry Harris-Foulkes estimate = -326.09856194 Ry estimated scf accuracy < 0.01023347 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 3.2 negative rho (up, down): 1.819E-01 0.000E+00 total cpu time spent up to now is 356.6 secs total energy = -326.09599779 Ry Harris-Foulkes estimate = -326.09619110 Ry estimated scf accuracy < 0.00088828 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 2.2 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 364.2 secs total energy = -326.09589906 Ry Harris-Foulkes estimate = -326.09602468 Ry estimated scf accuracy < 0.00038582 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 2.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 371.9 secs total energy = -326.09593568 Ry Harris-Foulkes estimate = -326.09593852 Ry estimated scf accuracy < 0.00003678 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-08, avg # of iterations = 1.2 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 379.3 secs total energy = -326.09592482 Ry Harris-Foulkes estimate = -326.09593658 Ry estimated scf accuracy < 0.00002805 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 2.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 386.9 secs total energy = -326.09592922 Ry Harris-Foulkes estimate = -326.09592932 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 3.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 394.8 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 3.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 402.6 secs total energy = -326.09592935 Ry Harris-Foulkes estimate = -326.09592938 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 410.4 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-12, avg # of iterations = 2.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 418.0 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 7.2E-11 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-13, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 425.7 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 3.2E-11 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): 1.818E-01 0.000E+00 total cpu time spent up to now is 433.2 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 8.0E-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): 1.818E-01 0.000E+00 total cpu time spent up to now is 440.6 secs total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 2.1E-12 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): 1.818E-01 0.000E+00 total cpu time spent up to now is 448.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1683 ( 3779 PWs) bands (ev): -50.1379 -23.7678 -19.0609 -19.0186 -19.0186 -7.5176 -6.7942 -6.6728 -5.7486 -5.7486 -5.6107 6.9614 7.2997 7.2997 8.0677 8.0677 8.1444 8.2839 9.0153 9.0153 13.2256 13.7659 13.7659 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3365 ( 3755 PWs) bands (ev): -50.1376 -23.7633 -19.1406 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5834 7.5834 7.8066 8.9279 8.9279 13.5107 15.1402 15.1402 15.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 3764 PWs) bands (ev): -50.1375 -23.7610 -19.1795 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2190 7.0991 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8662 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 3757 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6950 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8976 13.8404 13.9011 14.0880 15.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 3757 PWs) bands (ev): -50.1375 -23.7605 -19.1402 -19.0576 -19.0142 -7.5054 -6.6908 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4317 7.1132 7.1500 7.4399 7.6652 8.2628 8.5053 8.7707 14.1227 15.0533 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 3760 PWs) bands (ev): -50.1373 -23.7580 -19.1794 -19.0565 -19.0128 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1591 7.0618 7.1474 7.2053 7.5300 8.2587 8.4203 8.7318 14.2791 15.7509 15.9692 16.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 3764 PWs) bands (ev): -50.1372 -23.7549 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 3742 PWs) bands (ev): -50.1370 -23.7520 -19.1792 -19.1389 -19.0100 -7.2247 -6.5232 -6.4322 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9187 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 3724 PWs) bands (ev): -50.1369 -23.7490 -19.1791 -19.1791 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 3761 PWs) bands (ev): -50.1376 -23.7628 -19.0590 -19.0590 -19.0577 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5735 14.1822 14.1822 14.3580 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 3755 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8885 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1182 15.3005 16.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 3768 PWs) bands (ev): -50.1372 -23.7552 -19.1788 -19.0556 -19.0543 -7.3805 -6.5697 -6.2410 -5.7808 -5.3958 -5.3608 5.2019 6.0422 6.5032 6.7856 7.2309 7.7941 8.2606 8.4146 8.5243 14.6910 15.7380 15.9360 16.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 3762 PWs) bands (ev): -50.1370 -23.7523 -19.1384 -19.1375 -19.0533 -7.0826 -6.5003 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3611 15.4228 15.7083 16.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 3750 PWs) bands (ev): -50.1369 -23.7495 -19.1778 -19.1372 -19.0519 -7.0124 -6.4085 -6.3812 -5.7784 -5.3730 -5.3089 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3221 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 3748 PWs) bands (ev): -50.1368 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2864 -5.2864 4.9998 5.2781 5.4134 6.4458 6.4458 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 3734 PWs) bands (ev): -50.1368 -23.7471 -19.1356 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6013 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 3754 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1331 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2050 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 3760 PWs) bands (ev): -50.1365 -23.7419 -19.1735 -19.1735 -19.1319 -6.2291 -6.2291 -6.2048 -5.8680 -5.5594 -5.5594 4.9837 5.4220 5.6357 5.9866 5.9866 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 3840 PWs) bands (ev): -50.1363 -23.7396 -19.1717 -19.1717 -19.1717 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8190 5.8190 5.8190 9.3675 9.3675 9.3675 15.5780 15.5780 15.5780 17.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7700 ev ! total energy = -326.09592936 Ry Harris-Foulkes estimate = -326.09592936 Ry estimated scf accuracy < 9.3E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46990909 Ry hartree contribution = 52.13994950 Ry xc contribution = -115.39153132 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.37 0.00000251 0.00000000 0.00000000 0.37 0.00 0.00 0.00000000 0.00000251 0.00000000 0.00 0.37 0.00 0.00000000 0.00000000 0.00000251 0.00 0.00 0.37 kinetic stress (kbar) 21159.63 0.00 0.00 0.00 21159.63 0.00 0.00 0.00 21159.63 local stress (kbar) 353.72 0.00 -0.00 0.00 353.72 0.00 -0.00 0.00 353.72 nonloc. stress (kbar) 273.07 0.00 0.00 0.00 273.07 0.00 0.00 0.00 273.07 hartree stress (kbar) 5494.98 0.00 0.00 0.00 5494.98 0.00 0.00 0.00 5494.98 exc-cor stress (kbar) 17715.35 0.00 -0.00 0.00 17715.35 -0.00 -0.00 -0.00 17715.35 corecor stress (kbar) -23668.35 0.00 -0.00 0.00 -23668.35 -0.00 -0.00 -0.00 -23668.35 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -326.0959293575 Ry Begin final coordinates new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 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 2869 1153 341 115361 29279 4729 bravais-lattice index = 0 lattice parameter (alat) = 7.8225 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.822469 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) = ( 0.990588 0.000000 0.000000 ) a(2) = ( 0.000000 0.990588 0.000000 ) a(3) = ( 0.000000 0.000000 0.990588 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.009501 0.000000 0.000000 ) b(2) = ( 0.000000 1.009501 0.000000 ) b(3) = ( 0.000000 0.000000 1.009501 ) PseudoPot. # 1 for Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.4952942 0.4952942 0.4952942 ) 3 O tau( 3) = ( 0.4952942 0.4952942 0.0000000 ) 4 O tau( 4) = ( 0.4952942 0.0000000 0.4952942 ) 5 O tau( 5) = ( 0.0000000 0.4952942 0.4952942 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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 0.1682502), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3365003), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5047505), wk = 0.0277778 k( 5) = ( 0.0000000 0.1682502 0.1682502), wk = 0.1111111 k( 6) = ( 0.0000000 0.1682502 0.3365003), wk = 0.2222222 k( 7) = ( 0.0000000 0.1682502 -0.5047505), wk = 0.1111111 k( 8) = ( 0.0000000 0.3365003 0.3365003), wk = 0.1111111 k( 9) = ( 0.0000000 0.3365003 -0.5047505), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5047505 -0.5047505), wk = 0.0277778 k( 11) = ( 0.1682502 0.1682502 0.1682502), wk = 0.0740741 k( 12) = ( 0.1682502 0.1682502 0.3365003), wk = 0.2222222 k( 13) = ( 0.1682502 0.1682502 -0.5047505), wk = 0.1111111 k( 14) = ( 0.1682502 0.3365003 0.3365003), wk = 0.2222222 k( 15) = ( 0.1682502 0.3365003 -0.5047505), wk = 0.2222222 k( 16) = ( 0.1682502 -0.5047505 -0.5047505), wk = 0.0555556 k( 17) = ( 0.3365003 0.3365003 0.3365003), wk = 0.0740741 k( 18) = ( 0.3365003 0.3365003 -0.5047505), wk = 0.1111111 k( 19) = ( 0.3365003 -0.5047505 -0.5047505), wk = 0.0555556 k( 20) = ( -0.5047505 -0.5047505 -0.5047505), 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170595 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 504.2 secs per-process dynamical memory: 100.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.8 negative rho (up, down): 1.734E-01 0.000E+00 total cpu time spent up to now is 512.7 secs total energy = -325.54888293 Ry Harris-Foulkes estimate = -326.62630415 Ry estimated scf accuracy < 1.32437329 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.6 negative rho (up, down): 1.764E-01 0.000E+00 total cpu time spent up to now is 520.3 secs total energy = -325.66628226 Ry Harris-Foulkes estimate = -326.52572223 Ry estimated scf accuracy < 1.88587794 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.9 negative rho (up, down): 1.809E-01 0.000E+00 total cpu time spent up to now is 527.7 secs total energy = -326.08622802 Ry Harris-Foulkes estimate = -326.10387287 Ry estimated scf accuracy < 0.04252416 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.5 negative rho (up, down): 1.820E-01 0.000E+00 total cpu time spent up to now is 535.0 secs total energy = -326.09556609 Ry Harris-Foulkes estimate = -326.09588303 Ry estimated scf accuracy < 0.00087008 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 4.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 542.7 secs total energy = -326.09585414 Ry Harris-Foulkes estimate = -326.09590966 Ry estimated scf accuracy < 0.00007894 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 550.1 secs total energy = -326.09587834 Ry Harris-Foulkes estimate = -326.09588389 Ry estimated scf accuracy < 0.00001146 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 557.4 secs total energy = -326.09587918 Ry Harris-Foulkes estimate = -326.09587972 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 564.8 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587948 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 572.3 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-13, avg # of iterations = 3.4 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 579.8 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 1.8E-11 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 587.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1683 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1445 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3365 ( 3659 PWs) bands (ev): -50.1376 -23.7633 -19.1406 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1402 15.1402 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5048 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.1683 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.3365 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5054 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5048 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2791 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.3365 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7224 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5048 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1600 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.5048 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1791 -19.1791 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.1683 ( 3659 PWs) bands (ev): -50.1376 -23.7628 -19.0590 -19.0590 -19.0577 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683 0.3365 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.1683-0.5048 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7808 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365 0.3365 ( 3658 PWs) bands (ev): -50.1370 -23.7523 -19.1383 -19.1374 -19.0533 -7.0826 -6.5003 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683 0.3365-0.5048 ( 3638 PWs) bands (ev): -50.1369 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4085 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3986 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1683-0.5048-0.5048 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2864 -5.2864 4.9999 5.2781 5.4135 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365 0.3365 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5048 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8889 8.9969 9.1837 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5048-0.5048 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1319 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4221 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5048-0.5048-0.5048 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9085 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 5.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46986095 Ry hartree contribution = 52.13992414 Ry xc contribution = -115.39150421 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.23 0.00000156 0.00000000 0.00000000 0.23 0.00 0.00 0.00000000 0.00000156 0.00000000 0.00 0.23 0.00 0.00000000 0.00000000 0.00000156 0.00 0.00 0.23 kinetic stress (kbar) 21159.72 0.00 0.00 0.00 21159.72 0.00 0.00 0.00 21159.72 local stress (kbar) 353.78 0.00 -0.00 0.00 353.78 -0.00 -0.00 -0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.97 0.00 -0.00 0.00 5494.97 -0.00 -0.00 -0.00 5494.97 exc-cor stress (kbar) 17715.36 -0.00 -0.00 -0.00 17715.36 0.00 -0.00 0.00 17715.36 corecor stress (kbar) -23668.39 0.00 0.00 0.00 -23668.39 0.00 0.00 0.00 -23668.39 ewald stress (kbar) -21328.03 -0.00 0.00 -0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 : 21.05s CPU 21.45s WALL ( 2 calls) electrons : 379.12s CPU 384.47s WALL ( 4 calls) update_pot : 23.15s CPU 23.30s WALL ( 2 calls) forces : 50.77s CPU 51.15s WALL ( 4 calls) stress : 125.30s CPU 126.78s WALL ( 4 calls) Called by init_run: wfcinit : 0.79s CPU 0.98s WALL ( 2 calls) potinit : 2.80s CPU 2.84s WALL ( 2 calls) Called by electrons: c_bands : 43.13s CPU 43.54s WALL ( 50 calls) sum_band : 148.68s CPU 150.71s WALL ( 50 calls) v_of_rho : 11.18s CPU 11.69s WALL ( 54 calls) v_h : 0.74s CPU 0.76s WALL ( 54 calls) v_xc : 11.87s CPU 12.45s WALL ( 62 calls) newd : 187.31s CPU 189.59s WALL ( 54 calls) mix_rho : 1.75s CPU 1.76s WALL ( 50 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.29s WALL ( 330 calls) cegterg : 36.37s CPU 36.69s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 150 calls) addusdens : 136.46s CPU 138.40s WALL ( 50 calls) Called by *egterg: h_psi : 29.93s CPU 30.04s WALL ( 571 calls) s_psi : 1.72s CPU 1.74s WALL ( 571 calls) g_psi : 0.22s CPU 0.25s WALL ( 415 calls) cdiaghg : 0.59s CPU 0.62s WALL ( 559 calls) cegterg:over : 1.48s CPU 1.46s WALL ( 415 calls) cegterg:upda : 1.18s CPU 1.14s WALL ( 415 calls) cegterg:last : 0.52s CPU 0.53s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 26.36s CPU 26.43s WALL ( 571 calls) h_psi:vnl : 3.37s CPU 3.44s WALL ( 571 calls) add_vuspsi : 1.78s CPU 1.79s WALL ( 571 calls) General routines calbec : 2.26s CPU 2.32s WALL ( 745 calls) fft : 7.16s CPU 7.33s WALL ( 950 calls) ffts : 0.15s CPU 0.15s WALL ( 104 calls) fftw : 25.98s CPU 25.93s WALL ( 23194 calls) interpolate : 1.12s CPU 1.12s WALL ( 104 calls) Parallel routines fft_scatter : 4.98s CPU 5.11s WALL ( 24248 calls) PWSCF : 10m 7.07s CPU 10m17.20s WALL This run was terminated on: 18:57:24 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915674 resources: utime ~4881s, stime ~42s, Rss ~282596, inblocks ~268358, outblocks ~188527 ; . 53 aiida/nodes/27/22/f8a5-74fe-41c3-bf91-781b6efcb6b0/path/data-file.xml 77bbbaf5b6701ba51ec086c65b23ad41 89a6bd09d9aba03e4a6351d06b9515de209da43b ? ? ;
T T F F None free 7.822468698207318E+000 7.822468698207318E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719448291E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719448291E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719448291E+000 1.009501024013580E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009501024013580E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009501024013580E+000 5 3 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 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3640 3628 3659 3655 3658 3658 3638 3652 3638 3656 3636 3648 ; . 54 aiida/nodes/27/92/ . . ? ? . . 55 aiida/nodes/27/92/e216-519d-4e74-bbb4-40b68f0f56c8/ . . ? ? . . 56 aiida/nodes/27/92/e216-519d-4e74-bbb4-40b68f0f56c8/path/ . . ? ? . . 57 aiida/nodes/27/92/e216-519d-4e74-bbb4-40b68f0f56c8/path/atomic_positions_relax.npy 0e584e91f14fe02c08aa662176708524 dce81eda9322aabdaa37a97b92255369a9138b81 ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDEsIDUsIDMpLCB9ICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAi9ljm7GYAQCL2 WObsZgBAIvZY5uxmAEAi9ljm7GYAQCL2WObsZgBAAAAAAAAAAAAi9ljm7GYAQAAAAAAAAAAAIvZY 5uxmAEAAAAAAAAAAACL2WObsZgBAIvZY5uxmAEA= ; base64 58 aiida/nodes/27/92/e216-519d-4e74-bbb4-40b68f0f56c8/path/atomic_species_name.npy 17a4426ed5874a8a816007499e3422f1 b78183907df30f433b5d4976d00e2994293669d5 ? ? ;=93NUMPY=01=00F=00{'descr': '|S2', 'fortran_order': False, 'shape': (5,), }= =20 SrHfO=00O=00O=00 ; quoted-printable 59 aiida/nodes/27/92/e216-519d-4e74-bbb4-40b68f0f56c8/path/energy.npy 84c3c65ea59b527a3343d37fafe0bd9f dc9aec11d9683441d18c7341c917414bbc15cf5a ? ? ;=93NUMPY=01=00F=00{'descr': ' matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170595 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 15.0 secs per-process dynamical memory: 87.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.743E-01 0.000E+00 total cpu time spent up to now is 22.3 secs total energy = -325.56112147 Ry Harris-Foulkes estimate = -326.62168049 Ry estimated scf accuracy < 1.30634607 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.5 negative rho (up, down): 1.768E-01 0.000E+00 total cpu time spent up to now is 29.9 secs total energy = -325.67418960 Ry Harris-Foulkes estimate = -326.52110638 Ry estimated scf accuracy < 1.86339070 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.9 negative rho (up, down): 1.808E-01 0.000E+00 total cpu time spent up to now is 37.3 secs total energy = -326.08666738 Ry Harris-Foulkes estimate = -326.10348833 Ry estimated scf accuracy < 0.03994267 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 3.1 negative rho (up, down): 1.819E-01 0.000E+00 total cpu time spent up to now is 44.8 secs total energy = -326.09562453 Ry Harris-Foulkes estimate = -326.09583671 Ry estimated scf accuracy < 0.00067096 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.7 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 52.5 secs total energy = -326.09585881 Ry Harris-Foulkes estimate = -326.09590020 Ry estimated scf accuracy < 0.00005696 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.1 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 60.0 secs total energy = -326.09587723 Ry Harris-Foulkes estimate = -326.09588867 Ry estimated scf accuracy < 0.00002219 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 2.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 67.3 secs total energy = -326.09587908 Ry Harris-Foulkes estimate = -326.09587991 Ry estimated scf accuracy < 0.00000136 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 2.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 74.7 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 82.1 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 7.3E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 89.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1405 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0605 -19.0589 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1372 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1388 -19.0099 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1372 -23.7577 -19.1394 -19.0564 -19.0558 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7381 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2864 -5.2864 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1365 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1734 -19.1734 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4221 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7701 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46986782 Ry hartree contribution = 52.13993327 Ry xc contribution = -115.39150647 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.23 0.00000159 0.00000000 0.00000000 0.23 0.00 0.00 0.00000000 0.00000159 0.00000000 0.00 0.23 0.00 0.00000000 0.00000000 0.00000159 0.00 0.00 0.23 kinetic stress (kbar) 21159.72 0.00 0.00 0.00 21159.72 0.00 0.00 0.00 21159.72 local stress (kbar) 353.78 0.00 -0.00 0.00 353.78 0.00 -0.00 0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.97 0.00 0.00 0.00 5494.97 -0.00 0.00 -0.00 5494.97 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 -0.00 -0.00 -0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 = -326.0958794712 Ry Begin final coordinates new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 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 2869 1153 341 115361 29279 4729 bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 4.00 Mb ( 262144) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.170595 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.797E-01 0.000E+00 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 144.2 secs per-process dynamical memory: 100.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.9 negative rho (up, down): 1.734E-01 0.000E+00 total cpu time spent up to now is 152.8 secs total energy = -325.54891023 Ry Harris-Foulkes estimate = -326.62630414 Ry estimated scf accuracy < 1.32434082 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.6 negative rho (up, down): 1.764E-01 0.000E+00 total cpu time spent up to now is 160.3 secs total energy = -325.66630646 Ry Harris-Foulkes estimate = -326.52569185 Ry estimated scf accuracy < 1.88573676 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.9 negative rho (up, down): 1.809E-01 0.000E+00 total cpu time spent up to now is 167.7 secs total energy = -326.08622751 Ry Harris-Foulkes estimate = -326.10387394 Ry estimated scf accuracy < 0.04252751 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.5 negative rho (up, down): 1.820E-01 0.000E+00 total cpu time spent up to now is 175.1 secs total energy = -326.09556602 Ry Harris-Foulkes estimate = -326.09588298 Ry estimated scf accuracy < 0.00087009 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 5.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 182.9 secs total energy = -326.09585414 Ry Harris-Foulkes estimate = -326.09590969 Ry estimated scf accuracy < 0.00007900 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.8 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 190.3 secs total energy = -326.09587834 Ry Harris-Foulkes estimate = -326.09588388 Ry estimated scf accuracy < 0.00001144 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.9 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 197.6 secs total energy = -326.09587918 Ry Harris-Foulkes estimate = -326.09587972 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 3.0 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 205.0 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587948 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 2.5 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 212.4 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-13, avg # of iterations = 3.3 negative rho (up, down): 1.818E-01 0.000E+00 total cpu time spent up to now is 220.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7679 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1445 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6481 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7333 -5.7333 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0589 -19.0171 -7.4623 -6.7036 -6.6951 -5.7428 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3942 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1372 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3131 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7549 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4356 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7224 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7521 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1600 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7491 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7004 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1372 -23.7578 -19.1394 -19.0564 -19.0558 -7.3400 -6.6071 -6.4141 -5.7459 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7808 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7523 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9999 5.2781 5.4135 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1365 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8889 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1734 -19.1734 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4221 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7396 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9085 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46986308 Ry hartree contribution = 52.13992823 Ry xc contribution = -115.39150617 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.818E-01 0.000E+00 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 1.818E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.23 0.00000158 0.00000000 0.00000000 0.23 0.00 0.00 0.00000000 0.00000158 0.00000000 0.00 0.23 0.00 0.00000000 0.00000000 0.00000158 0.00 0.00 0.23 kinetic stress (kbar) 21159.72 0.00 0.00 0.00 21159.72 0.00 0.00 0.00 21159.72 local stress (kbar) 353.78 -0.00 -0.00 -0.00 353.78 0.00 -0.00 0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.97 -0.00 0.00 -0.00 5494.97 -0.00 0.00 -0.00 5494.97 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 -0.00 -0.00 -0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 : 20.79s CPU 21.01s WALL ( 2 calls) electrons : 148.35s CPU 150.46s WALL ( 2 calls) forces : 20.85s CPU 20.97s WALL ( 2 calls) stress : 55.70s CPU 56.21s WALL ( 2 calls) Called by init_run: wfcinit : 0.80s CPU 0.83s WALL ( 2 calls) potinit : 2.76s CPU 2.81s WALL ( 2 calls) Called by electrons: c_bands : 18.29s CPU 18.46s WALL ( 20 calls) sum_band : 57.55s CPU 58.39s WALL ( 20 calls) v_of_rho : 4.59s CPU 4.75s WALL ( 22 calls) v_h : 0.32s CPU 0.31s WALL ( 22 calls) v_xc : 5.02s CPU 5.22s WALL ( 26 calls) newd : 73.92s CPU 74.77s WALL ( 22 calls) mix_rho : 0.65s CPU 0.66s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.57s WALL ( 138 calls) cegterg : 15.48s CPU 15.58s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 60 calls) addusdens : 52.60s CPU 53.41s WALL ( 20 calls) Called by *egterg: h_psi : 12.99s CPU 13.08s WALL ( 249 calls) s_psi : 0.76s CPU 0.76s WALL ( 249 calls) g_psi : 0.13s CPU 0.11s WALL ( 183 calls) cdiaghg : 0.28s CPU 0.29s WALL ( 243 calls) cegterg:over : 0.62s CPU 0.64s WALL ( 183 calls) cegterg:upda : 0.52s CPU 0.53s WALL ( 183 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 63 calls) Called by h_psi: h_psi:vloc : 11.42s CPU 11.51s WALL ( 249 calls) h_psi:vnl : 1.50s CPU 1.50s WALL ( 249 calls) add_vuspsi : 0.75s CPU 0.79s WALL ( 249 calls) General routines calbec : 1.02s CPU 0.99s WALL ( 321 calls) fft : 3.00s CPU 3.05s WALL ( 394 calls) ffts : 0.04s CPU 0.06s WALL ( 42 calls) fftw : 11.25s CPU 11.11s WALL ( 9968 calls) interpolate : 0.44s CPU 0.47s WALL ( 42 calls) Parallel routines fft_scatter : 2.10s CPU 2.11s WALL ( 10404 calls) PWSCF : 4m 6.15s CPU 4m10.70s WALL This run was terminated on: 19: 5:40 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915894 resources: utime ~1982s, stime ~18s, Rss ~281836, inblocks ~220733, outblocks ~155110 ; . 84 aiida/nodes/36/59/717b-16e4-46ab-8030-6dbf14e23069/path/data-file.xml 45d3c3d399e050cc4fc620731c60179f 1f9a883bda800d70195ba77ed3086698773674f2 ? ? ;
T T F F None free 7.748846719468276E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+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 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 3743 F 115361 29279 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 38 24 4.000000000000000E+001 4.376287178779040E-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 3743 3743 3667 3659 3668 3671 3658 3632 3662 3640 3628 3659 3655 3658 3658 3638 3652 3638 3656 3636 3648 ; . 85 aiida/nodes/3a/ . . ? ? . . 86 aiida/nodes/3a/8e/ . . ? ? . . 87 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/ . . ? ? . . 88 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/path/ . . ? ? . . 89 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/ . . ? ? . . 90 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/.aiida/ . . ? ? . . 91 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/.aiida/calcinfo.json 9bb95d9151802a9cb2f32ee9ca8fc1d6 684a83824a40cdfb1ec9aec8a649f37e790430d0 ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/hf_pbesol_v1.uspp.F.UPF", "./pseudo/hf_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": "3a8e4b00-6224-4690-84a7-b62f1977039e"}' . 92 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/.aiida/job_tmpl.json 7b234b651b817afec3d003cbce13ed57 9043d229e5081aa515ef4de8eb970147426cd621 ? ? '{"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-35145", "stdin_name": null}' . 93 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/_aiidasubmit.sh 2b2a599ecb1c8b5e4c4c84b72da3b9c1 ce3772a0f96109a6466db88a88a424015703c93c ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35145" #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' ; . 94 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/aiida.in 99a17fc506a45e2f08e845d41b0df57d c2358a37c43976e05f8173d5fcb5c806de8fbcb7 ? ? ;&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 Hf 178.49 hf_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0502565384 2.0502565384 2.0502565384 O 2.0502565384 2.0502565384 0.0000000000 O 2.0502565384 0.0000000000 2.0502565384 O 0.0000000000 2.0502565384 2.0502565384 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 ; . 95 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/out/ . . ? ? . . 96 aiida/nodes/3a/8e/4b00-6224-4690-84a7-b62f1977039e/raw_input/pseudo/ . . ? ? . . 97 aiida/nodes/3b/ . . ? ? . . 98 aiida/nodes/3b/18/ . . ? ? . . 99 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 100 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 101 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 1.10533749032E-04 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1.15621203346E-10 1.18102325608E-10 1.20687263963E-10 1.23385996883E-10 1.26210752805E-10 1.29173778270E-10 1.32289282293E-10 1.35570479951E-10 1.39034805492E-10 1.42697295497E-10 1.46577625426E-10 1.50693841545E-10 1.55068158735E-10 1.59721792161E-10 1.64679576155E-10 1.69965988175E-10 1.75609694561E-10 1.81639592442E-10 1.88086983761E-10 1.94985997424E-10 2.02372077792E-10 2.10282483867E-10 2.18760827807E-10 2.27848332308E-10 2.37591959792E-10 2.48043984003E-10 2.59252053222E-10 2.71278186596E-10 2.84180228914E-10 2.98019656270E-10 3.12870261915E-10 3.28798517384E-10 3.45888631537E-10 3.64213276889E-10 3.83865282514E-10 4.04947675316E-10 4.27530725021E-10 4.51754314834E-10 4.77705289556E-10 5.05507481678E-10 5.35295766342E-10 5.67187005454E-10 6.01341719325E-10 6.37893321762E-10 6.77017961645E-10 7.18864135982E-10 7.63631456654E-10 8.11496257067E-10 8.62670297903E-10 9.17365801875E-10 9.75795617723E-10 1.03822132056E-09 1.10488116594E-09 1.17606153259E-09 1.25202112152E-09 1.33309768174E-09 1.41957750435E-09 1.51182869112E-09 1.61019040615E-09 1.71506030956E-09 1.82681695652E-09 1.94590739851E-09 2.07278126776E-09 2.20790658053E-09 2.35179499737E-09 2.50497055622E-09 2.66801348825E-09 2.84148991416E-09 3.02610244488E-09 3.22242434409E-09 3.43122035327E-09 3.65324549680E-09 3.88922027038E-09 4.14007980545E-09 4.40663928850E-09 4.68980412753E-09 4.99065332818E-09 5.31011509012E-09 5.64939102335E-09 6.00958022469E-09 6.39189969266E-09 6.79771605884E-09 7.22829421902E-09 7.68517770652E-09 8.16983381280E-09 8.68389706413E-09 9.22902168718E-09 9.80710469764E-09 1.04199305190E-08 1.10695672322E-08 1.17581004274E-08 1.24877701439E-08 1.32609662737E-08 1.40800965692E-08 1.49478053672E-08 1.58669324074E-08 1.68402964723E-08 1.78710574934E-08 1.89624261062E-08 2.01177965595E-08 2.13408823579E-08 2.26353979096E-08 2.40054612324E-08 2.54552557964E-08 2.69892670643E-08 2.86122734663E-08 3.03291226756E-08 3.21453278937E-08 3.40661062605E-08 3.60975778025E-08 3.82457268731E-08 4.05171401622E-08 4.29186887664E-08 4.54574965151E-08 4.81412730836E-08 5.09780530881E-08 5.39762180881E-08 5.71447880942E-08 6.04930993635E-08 6.40311546177E-08 6.77693021425E-08 7.17186373155E-08 7.58907901973E-08 8.02978706495E-08 8.49530932053E-08 8.98696545677E-08 9.50621815446E-08 1.00545575642E-07 1.06336021053E-07 1.12449943513E-07 1.18905316240E-07 1.25720680683E-07 1.32915461241E-07 1.40510601171E-07 1.48527906859E-07 1.56989951814E-07 1.65921456044E-07 1.75347308552E-07 1.85294917906E-07 1.95792188878E-07 2.06868969250E-07 2.18556776767E-07 2.30888629289E-07 2.43898957354E-07 2.57625291515E-07 2.72105361671E-07 2.87380356092E-07 3.03492864450E-07 3.20488489239E-07 3.38414204142E-07 3.57320279632E-07 3.77259852415E-07 3.98287623427E-07 4.20462798064E-07 4.43846955312E-07 4.68504228633E-07 4.94503864064E-07 5.21916885217E-07 5.50819951375E-07 5.81291756639E-07 6.13417255794E-07 6.47284348462E-07 6.82986026120E-07 7.20620437942E-07 7.60291236576E-07 8.02106118733E-07 8.46180324408E-07 8.92633645371E-07 9.41593339021E-07 9.93192632816E-07 1.04757193159E-06 1.10487935719E-06 1.16527037442E-06 1.22890897827E-06 1.29596816533E-06 1.36662843002E-06 1.44108162895E-06 1.51952919387E-06 1.60218217384E-06 1.68926398033E-06 1.78100889204E-06 1.87766402589E-06 1.97948854673E-06 2.08675743994E-06 2.19975645357E-06 2.31878988778E-06 2.44417566013E-06 2.57624971481E-06 2.71536441625E-06 2.86189119135E-06 3.01622114967E-06 3.17876489215E-06 3.34995497185E-06 3.53024764412E-06 3.72011990445E-06 3.92007670659E-06 4.13064825326E-06 4.35239106698E-06 4.58589271914E-06 4.83176985438E-06 5.09067153912E-06 5.36328043151E-06 5.65031477796E-06 5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 102 aiida/nodes/4d/ . . ? ? . . 103 aiida/nodes/4d/7b/ . . ? ? . . 104 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/ . . ? ? . . 105 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/ . . ? ? . . 106 aiida/nodes/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF 635bff1625df5273dba4129a01ed8c82 a4eb4d1d0baec2d06bc5bf74e8220128231a5de7 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.60000000000 -2.93165383700 4P 4 1 6.00 0.00000000000 1.60000000000 -1.61014886000 4D 4 2 1.00 0.00000000000 1.60000000000 -0.06650286200 5S 5 0 1.00 0.00000000000 1.60000000000 -0.24208208100 5P 5 1 0.00 0.00000000000 1.60000000000 -0.08850061100 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 10.00000000000 Z valence -69.75463052360 Total energy 0.00000 0.00000 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6.35802297823E-06 6.69237305394E-06 7.04425662268E-06 7.41458843719E-06 7.80433628725E-06 8.21451450038E-06 8.64619309317E-06 9.10049705726E-06 9.57860853586E-06 1.00817745869E-05 1.06113048828E-05 1.11685790012E-05 1.17550474454E-05 1.23722362979E-05 1.30217549138E-05 1.37052901572E-05 1.44246222457E-05 1.51816253922E-05 1.59782632468E-05 1.68166134171E-05 1.76988529685E-05 1.86272787586E-05 1.96043012856E-05 2.06324628684E-05 2.17144366486E-05 2.28530326988E-05 2.40512106321E-05 2.53120848265E-05 2.66389274103E-05 2.80351909224E-05 2.95044954828E-05 3.10506605337E-05 3.26776995239E-05 3.43898377476E-05 3.61915169954E-05 3.80874164161E-05 4.00824544778E-05 4.21818098237E-05 4.43909266254E-05 4.67155362313E-05 4.91616696105E-05 5.17356696271E-05 5.44442118420E-05 5.72943138970E-05 6.02933754469E-05 6.34491546089E-05 6.67698442739E-05 7.02640393524E-05 7.39407993731E-05 7.78096445739E-05 8.18805999950E-05 8.61642035680E-05 9.06715533210E-05 9.54143112602E-05 1.00404763624E-04 1.05655817924E-04 1.11181068858E-04 1.16994812674E-04 1.23112082365E-04 1.29548712930E-04 1.36321335389E-04 1.43447476631E-04 1.50945547899E-04 1.58834938124E-04 1.67136035273E-04 1.75870278110E-04 1.85060251528E-04 1.94729670515E-04 2.04903520806E-04 2.15608061423E-04 2.26870933632E-04 2.38721196800E-04 2.51189434402E-04 2.64307809495E-04 2.78110157336E-04 2.92632068478E-04 3.07910985888E-04 3.23986277787E-04 3.40899382406E-04 3.58693860177E-04 3.77415541008E-04 3.97112635335E-04 4.17835843691E-04 4.39638491065E-04 4.62576677328E-04 4.86709385632E-04 5.12098683941E-04 5.38809807303E-04 5.66911414905E-04 5.96475674122E-04 6.27578511198E-04 6.60299759495E-04 6.94723383821E-04 7.30937689286E-04 7.69035523416E-04 8.09114540504E-04 8.51277429759E-04 8.95632157299E-04 9.42292283146E-04 9.91377188193E-04 1.04301241591E-03 1.09732996981E-03 1.15446863012E-03 1.21457434013E-03 1.27780049708E-03 1.34430842932E-03 1.41426769504E-03 1.48785659227E-03 1.56526252753E-03 1.64668251662E-03 1.73232368647E-03 1.82240371017E-03 1.91715144759E-03 2.01680740076E-03 2.12162438151E-03 2.23186808817E-03 2.34781774216E-03 2.46976683061E-03 2.59802371793E-03 2.73291247588E-03 2.87477363912E-03 3.02396499440E-03 3.18086249032E-03 3.34586109534E-03 3.51937575133E-03 3.70184237290E-03 3.89371887773E-03 4.09548623846E-03 4.30764966176E-03 4.53073974602E-03 4.76531371757E-03 5.01195675256E-03 5.27128331433E-03 5.54393857785E-03 5.83059991438E-03 6.13197846190E-03 6.44882070871E-03 6.78191021626E-03 7.13206937843E-03 7.50016128790E-03 7.88709162093E-03 8.29381069415E-03 8.72131553607E-03 9.17065209220E-03 9.64291747821E-03 1.01392624093E-02 1.06608935965E-02 1.12090764161E-02 1.17851374886E-02 1.23904675734E-02 1.30265243650E-02 1.36948355804E-02 1.43970020595E-02 1.51347009852E-02 1.59096892837E-02 1.67238071170E-02 1.75789814220E-02 1.84772297881E-02 1.94206641404E-02 2.04114949202E-02 2.14520350493E-02 2.25447043071E-02 2.36920335942E-02 2.48966695719E-02 2.61613791735E-02 2.74890544149E-02 2.88827173294E-02 3.03455248175E-02 3.18807738963E-02 3.34919068452E-02 3.51825164358E-02 3.69563515511E-02 3.88173222876E-02 4.07695058892E-02 4.28171519959E-02 4.49646884531E-02 4.72167268557E-02 4.95780681198E-02 5.20537082038E-02 5.46488434765E-02 5.73688762167E-02 6.02194198930E-02 6.32063043497E-02 6.63355806743E-02 6.96135258785E-02 7.30466473122E-02 7.66416866367E-02 8.04056233713E-02 8.43456780401E-02 8.84693146084E-02 9.27842423250E-02 9.72984169445E-02 1.02020040586E-01 1.06957561645E-01 1.12119672254E-01 1.17515305845E-01 1.23153632393E-01 1.29044052801E-01 1.35196191114E-01 1.41619885326E-01 1.48325175753E-01 1.55322291475E-01 1.62621634031E-01 1.70233758741E-01 1.78169352649E-01 1.86439209475E-01 1.95054201176E-01 2.04025245279E-01 2.13363268272E-01 2.23079164540E-01 2.33183750248E-01 2.43687711987E-01 2.54601549823E-01 2.65935513882E-01 2.77699535019E-01 2.89903147568E-01 3.02555405358E-01 3.15664789018E-01 3.29239105301E-01 3.43285376723E-01 3.57809722037E-01 3.72817226359E-01 3.88311799993E-01 4.04296027205E-01 4.20771001753E-01 4.37736150685E-01 4.55189045750E-01 4.73125200104E-01 4.91537852649E-01 5.10417737489E-01 5.29752838680E-01 5.49528131196E-01 5.69725305991E-01 5.90322481452E-01 6.11293899094E-01 6.32609606167E-01 6.54235123018E-01 6.76131099454E-01 6.98252957120E-01 7.20550522651E-01 7.42967651644E-01 7.65441845138E-01 7.87903862620E-01 8.10277333363E-01 8.32478369456E-01 8.54415186418E-01 8.75987733349E-01 8.97087341688E-01 9.17596395218E-01 9.37388031640E-01 9.56325882202E-01 9.74263858778E-01 9.91045998815E-01 1.00650638017E+00 1.02046911689E+00 1.03274845151E+00 1.04314895792E+00 1.05146587181E+00 1.05748556666E+00 1.06098619417E+00 1.06173851012E+00 1.05950690703E+00 1.05405067762E+00 1.04512553180E+00 1.03248539264E+00 1.01588449796E+00 9.95079830345E-01 9.69833904362E-01 9.39917932596E-01 9.05115396682E-01 8.65226041461E-01 8.20070313520E-01 7.69494255296E-01 7.13374864669E-01 6.51625921843E-01 5.84204274896E-01 5.11116567803E-01 4.32426379518E-01 3.48261728208E-01 2.58822875050E-01 1.64390343303E-01 6.53330377787E-02 -3.78836737414E-02 -1.44690096732E-01 -2.54404776395E-01 -3.66227758411E-01 -4.79234856370E-01 -5.92373298466E-01 -7.04459195441E-01 -8.14177344194E-01 -9.20083972002E-01 -1.02061311932E+00 -1.11408747126E+00 -1.19873456866E+00 -1.27270946669E+00 -1.33412506432E+00 -1.38109149774E+00 -1.41176618267E+00 -1.42441630763E+00 -1.41749581395E+00 -1.38973916990E+00 -1.34027453852E+00 -1.26875927369E+00 -1.17554104235E+00 -1.06184828817E+00 -9.30014206750E-01 -7.83738900591E-01 -6.28395185396E-01 -4.71381965552E-01 -3.22551236198E-01 -1.94529241468E-01 -1.04745226850E-01 -5.62086535972E-02 -2.03775212430E-02 2.03678020320E-03 -2.80413511486E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.22726638881E-01 1 2 -2.81324354237E+00 2 2 -3.36486016382E+00 3 3 1.69231746466E-01 3 4 -1.70423673307E+00 4 4 -9.30408438531E-01 5 5 5.99250483289E+00 5 6 -4.74860439190E+00 6 6 8.08076344137E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -5.51098341817E-01 Q_int 0.00000000000E+00 -7.98395102109E-12 -3.24840349260E-11 -7.43473327498E-11 -1.34454877809E-10 -2.13722907470E-10 -3.13104159470E-10 -4.33589214339E-10 -5.76207885544E-10 -7.42030659026E-10 -9.32170183851E-10 -1.14778281577E-09 -1.39007021553E-09 -1.66028100386E-09 -1.95971247512E-09 -2.28971237163E-09 -2.65168072079E-09 -3.04707173732E-09 -3.47739579266E-09 -3.94422145409E-09 -4.44917759589E-09 -4.99395558502E-09 -5.58031154412E-09 -6.21006869423E-09 -6.88511978027E-09 -7.60742958203E-09 -8.37903751366E-09 -9.20206031483E-09 -1.00786948366E-08 -1.10112209256E-08 -1.20020044092E-08 -1.30535001866E-08 -1.41682554279E-08 -1.53489128860E-08 -1.65982143246E-08 -1.79190040673E-08 -1.93142326708E-08 -2.07869607272E-08 -2.23403628000E-08 -2.39777314980E-08 -2.57024816924E-08 -2.75181548814E-08 -2.94284237082E-08 -3.14370966373E-08 -3.35481227949E-08 -3.57655969778E-08 -3.80937648396E-08 -4.05370282566E-08 -4.30999508829E-08 -4.57872638991E-08 -4.86038719626E-08 -5.15548593659E-08 -5.46454964100E-08 -5.78812460010E-08 -6.12677704772E-08 -6.48109386744E-08 -6.85168332390E-08 -7.23917581948E-08 -7.64422467764E-08 -8.06750695337E-08 -8.50972427212E-08 -8.97160369789E-08 -9.45389863166E-08 -9.95738974118E-08 -1.04828859231E-07 -1.10312252987E-07 -1.16032762446E-07 -1.21999384587E-07 -1.28221440640E-07 -1.34708587506E-07 -1.41470829574E-07 -1.48518530952E-07 -1.55862428118E-07 -1.63513643023E-07 -1.71483696636E-07 -1.79784522972E-07 -1.88428483603E-07 -1.97428382672E-07 -2.06797482437E-07 -2.16549519345E-07 -2.26698720678E-07 -2.37259821764E-07 -2.48248083797E-07 -2.59679312270E-07 -2.71569876057E-07 -2.83936727146E-07 -2.96797421069E-07 -3.10170138036E-07 -3.24073704804E-07 -3.38527617307E-07 -3.53552064073E-07 -3.69167950450E-07 -3.85396923675E-07 -4.02261398818E-07 -4.19784585622E-07 -4.37990516273E-07 -4.56904074140E-07 -4.76551023504E-07 -4.96958040329E-07 -5.18152744094E-07 -5.40163730728E-07 -5.63020606691E-07 -5.86754024238E-07 -6.11395717903E-07 -6.36978542248E-07 -6.63536510928E-07 -6.91104837097E-07 -7.19719975227E-07 -7.49419664376E-07 -7.80242972945E-07 -8.12230344998E-07 -8.45423648183E-07 -8.79866223311E-07 -9.15602935658E-07 -9.52680228039E-07 -9.91146175725E-07 -1.03105054326E-06 -1.07244484326E-06 -1.11538239721E-06 -1.15991839841E-06 -1.20610997707E-06 -1.25401626771E-06 -1.30369847879E-06 -1.35521996489E-06 -1.40864630126E-06 -1.46404536104E-06 -1.52148739508E-06 -1.58104511462E-06 -1.64279377674E-06 -1.70681127278E-06 -1.77317821989E-06 -1.84197805568E-06 -1.91329713614E-06 -1.98722483701E-06 -2.06385365860E-06 -2.14327933425E-06 -2.22560094257E-06 -2.31092102353E-06 -2.39934569857E-06 -2.49098479488E-06 -2.58595197396E-06 -2.68436486466E-06 -2.78634520075E-06 -2.89201896334E-06 -3.00151652817E-06 -3.11497281797E-06 -3.23252746016E-06 -3.35432494993E-06 -3.48051481900E-06 -3.61125181023E-06 -3.74669605819E-06 -3.88701327606E-06 -4.03237494895E-06 -4.18295853386E-06 -4.33894766667E-06 -4.50053237614E-06 -4.66790930542E-06 -4.84128194114E-06 -5.02086085047E-06 -5.20686392632E-06 -5.39951664109E-06 -5.59905230907E-06 -5.80571235803E-06 -6.01974661012E-06 -6.24141357249E-06 -6.47098073794E-06 -6.70872489601E-06 -6.95493245473E-06 -7.20989977355E-06 -7.47393350777E-06 -7.74735096479E-06 -8.03048047281E-06 -8.32366176207E-06 -8.62724635946E-06 -8.94159799661E-06 -9.26709303212E-06 -9.60412088841E-06 -9.95308450359E-06 -1.03144007990E-05 -1.06885011628E-05 -1.10758319504E-05 -1.14768550021E-05 -1.18920481784E-05 -1.23219059142E-05 -1.27669397918E-05 -1.32276791339E-05 -1.37046716169E-05 -1.41984839053E-05 -1.47097023086E-05 -1.52389334598E-05 -1.57868050183E-05 -1.63539663969E-05 -1.69410895133E-05 -1.75488695680E-05 -1.81780258492E-05 -1.88293025651E-05 -1.95034697051E-05 -2.02013239310E-05 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aiida/nodes/5c/aa/89d2-9990-400e-ba20-f0481e9d40ca/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ? ;=93NUMPY=01=00F=00{'descr': '=E5=DC=F0;v=09=05>;=C3>e=89Bv=3D=DB=D1=EE=8E=82=84=9E= =3D ; quoted-printable 173 aiida/nodes/95/89/22f6-10b0-4f04-8b17-fcc710397421/path/energy_ewald.npy ad01dc796fe915ef1956f849563bac78 d7471506635341fef7a77303b4d8af400f9c461e ? ? ;=93NUMPY=01=00F=00{'descr': ' 'aiida.out' ; . 209 aiida/nodes/ae/5f/fba2-9900-48cb-b1d0-df9899ae5834/raw_input/aiida.in 0cb3545294914d08e4c203d2b1ff51c6 cd2626ef2b6c1b27b3b96ccc8112191b4c5a545b ? ? ;&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 Hf 178.49 hf_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0697360750 2.0697360750 2.0697360750 O 2.0697360750 2.0697360750 0.0000000000 O 2.0697360750 0.0000000000 2.0697360750 O 0.0000000000 2.0697360750 2.0697360750 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1394721500 0.0000000000 0.0000000000 0.0000000000 4.1394721500 0.0000000000 0.0000000000 0.0000000000 4.1394721500 ; . 210 aiida/nodes/ae/5f/fba2-9900-48cb-b1d0-df9899ae5834/raw_input/out/ . . ? ? . . 211 aiida/nodes/ae/5f/fba2-9900-48cb-b1d0-df9899ae5834/raw_input/pseudo/ . . ? ? . . 212 aiida/nodes/b7/ . . ? ? . . 213 aiida/nodes/b7/97/ . . ? ? . . 214 aiida/nodes/b7/97/b63d-1289-4c89-9741-e7d90b2670cc/ . . ? ? . . 215 aiida/nodes/b7/97/b63d-1289-4c89-9741-e7d90b2670cc/path/ . . ? ? . . 216 aiida/nodes/b7/97/b63d-1289-4c89-9741-e7d90b2670cc/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 217 aiida/nodes/b7/97/b63d-1289-4c89-9741-e7d90b2670cc/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 218 aiida/nodes/b7/97/b63d-1289-4c89-9741-e7d90b2670cc/path/aiida.out f91cd6fc6a9b1333c67a595a8c9b6b85 181ceb1dbaf931fbcd2ff4f78667742cbd73ad5c ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 19: 8:58 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 2869 1153 341 115361 29279 4729 Generating pointlists ... new r_m : 0.2063 (alat units) 1.5982 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.5982 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.2602 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.88 Mb ( 115361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.115244 Check: negative starting charge=(component2): -0.055350 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.214E-01 5.831E-02 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 16.4 secs per-process dynamical memory: 112.6 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): 9.744E-02 7.701E-02 Magnetic moment per site: atom: 1 charge: 7.7649 magn: 0.2129 constr: 0.0000 atom: 2 charge: 7.4533 magn: 1.1987 constr: 0.0000 atom: 3 charge: 5.8261 magn: 0.9747 constr: 0.0000 atom: 4 charge: 5.8261 magn: 0.9747 constr: 0.0000 atom: 5 charge: 5.8261 magn: 0.9747 constr: 0.0000 total cpu time spent up to now is 26.5 secs total energy = -325.51378743 Ry Harris-Foulkes estimate = -325.36855192 Ry estimated scf accuracy < 1.97867720 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 3.0 negative rho (up, down): 9.511E-02 8.227E-02 Magnetic moment per site: atom: 1 charge: 7.8204 magn: 0.1004 constr: 0.0000 atom: 2 charge: 7.6167 magn: 0.7339 constr: 0.0000 atom: 3 charge: 5.5357 magn: 0.6658 constr: 0.0000 atom: 4 charge: 5.5357 magn: 0.6658 constr: 0.0000 atom: 5 charge: 5.5357 magn: 0.6658 constr: 0.0000 total cpu time spent up to now is 36.9 secs total energy = -325.60980809 Ry Harris-Foulkes estimate = -326.29062022 Ry estimated scf accuracy < 1.49151195 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 2.9 negative rho (up, down): 9.163E-02 8.990E-02 Magnetic moment per site: atom: 1 charge: 7.7572 magn: -0.0264 constr: 0.0000 atom: 2 charge: 7.5320 magn: 0.0469 constr: 0.0000 atom: 3 charge: 5.6370 magn: 0.1693 constr: 0.0000 atom: 4 charge: 5.6370 magn: 0.1693 constr: 0.0000 atom: 5 charge: 5.6370 magn: 0.1693 constr: 0.0000 total cpu time spent up to now is 47.1 secs total energy = -326.05639422 Ry Harris-Foulkes estimate = -326.08556505 Ry estimated scf accuracy < 0.22117280 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 = 5.53E-04, avg # of iterations = 2.4 negative rho (up, down): 9.093E-02 9.113E-02 Magnetic moment per site: atom: 1 charge: 7.7422 magn: -0.0258 constr: 0.0000 atom: 2 charge: 7.5086 magn: -0.0433 constr: 0.0000 atom: 3 charge: 5.6447 magn: 0.0427 constr: 0.0000 atom: 4 charge: 5.6447 magn: 0.0427 constr: 0.0000 atom: 5 charge: 5.6447 magn: 0.0427 constr: 0.0000 total cpu time spent up to now is 57.4 secs total energy = -326.09364200 Ry Harris-Foulkes estimate = -326.09155424 Ry estimated scf accuracy < 0.00300674 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-06, avg # of iterations = 5.6 negative rho (up, down): 9.093E-02 9.101E-02 Magnetic moment per site: atom: 1 charge: 7.7443 magn: -0.0053 constr: 0.0000 atom: 2 charge: 7.5193 magn: -0.0151 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0125 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0125 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0125 constr: 0.0000 total cpu time spent up to now is 68.2 secs total energy = -326.09560713 Ry Harris-Foulkes estimate = -326.09533252 Ry estimated scf accuracy < 0.00049838 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 3.1 negative rho (up, down): 9.091E-02 9.091E-02 Magnetic moment per site: atom: 1 charge: 7.7461 magn: 0.0012 constr: 0.0000 atom: 2 charge: 7.5191 magn: -0.0009 constr: 0.0000 atom: 3 charge: 5.6417 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6417 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6417 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 78.6 secs total energy = -326.09585401 Ry Harris-Foulkes estimate = -326.09582530 Ry estimated scf accuracy < 0.00003286 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 3.3 negative rho (up, down): 9.090E-02 9.089E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5178 magn: -0.0004 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0004 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0004 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0004 constr: 0.0000 total cpu time spent up to now is 89.1 secs total energy = -326.09587720 Ry Harris-Foulkes estimate = -326.09588149 Ry estimated scf accuracy < 0.00000839 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 2.8 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 99.4 secs total energy = -326.09587937 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 0.00000026 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 = 6.57E-10, avg # of iterations = 2.7 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 109.6 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.0E-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 = 4.97E-12, avg # of iterations = 3.7 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 120.3 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 7.2E-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 = 1.81E-12, avg # of iterations = 2.2 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 130.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8009 -6.8009 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1475 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8010 -6.8010 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0678 8.0678 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1402 15.1402 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1501 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1592 7.0618 7.1474 7.2053 7.5301 8.2587 8.4203 8.7318 14.2791 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7381 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9834 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2051 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9867 5.9867 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7703 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46987895 Ry hartree contribution = 52.13994791 Ry xc contribution = -115.39150997 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.090E-02 9.090E-02 atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = -0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.090E-02 9.090E-02 total stress (Ry/bohr**3) (kbar) P= 0.24 0.00000162 0.00000000 0.00000000 0.24 0.00 0.00 0.00000000 0.00000162 0.00000000 0.00 0.24 0.00 0.00000000 0.00000000 0.00000162 0.00 0.00 0.24 kinetic stress (kbar) 21159.73 0.00 0.00 0.00 21159.73 0.00 0.00 0.00 21159.73 local stress (kbar) 353.78 0.00 -0.00 0.00 353.78 -0.00 -0.00 -0.00 353.78 nonloc. stress (kbar) 272.81 0.00 0.00 0.00 272.81 0.00 0.00 0.00 272.81 hartree stress (kbar) 5494.98 -0.00 -0.00 -0.00 5494.98 -0.00 -0.00 -0.00 5494.98 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 -0.00 -0.00 -0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 = -326.0958794712 Ry Begin final coordinates new unit-cell volume = 465.27660 a.u.^3 ( 68.94688 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 0.000000000 0.000000000 0.000000000 4.100513077 ATOMIC_POSITIONS (angstrom) Sr 0.000000000 0.000000000 0.000000000 Hf 2.050256538 2.050256538 2.050256538 O 2.050256538 2.050256538 0.000000000 O 2.050256538 0.000000000 2.050256538 O 0.000000000 2.050256538 2.050256538 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 2869 1153 341 115361 29279 4729 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 7.7488 a.u. unit-cell volume = 465.2766 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 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)= 7.748847 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 Hf read from file: ./pseudo/hf_pbesol_v1.uspp.F.UPF MD5 check sum: 1d7e7182f9221591a5725b24510b8ba7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file: ./pseudo/sr_pbesol_v1.uspp.F.UPF MD5 check sum: 635bff1625df5273dba4129a01ed8c82 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.400 1.400 1.400 1.400 1.400 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sr 10.00 87.62000 Sr( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sr 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf 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: 115361 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 3743, 24) NL pseudopotentials 4.74 Mb ( 3743, 83) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.88 Mb ( 115361) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.48 Mb ( 3743, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 83, 24) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.115244 Check: negative starting charge=(component2): -0.055350 starting charge 37.96923, renormalised to 40.00000 negative rho (up, down): 1.214E-01 5.831E-02 Starting wfc are 38 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 205.0 secs per-process dynamical memory: 134.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.1 negative rho (up, down): 9.700E-02 7.656E-02 Magnetic moment per site: atom: 1 charge: 7.7614 magn: 0.2129 constr: 0.0000 atom: 2 charge: 7.4443 magn: 1.2024 constr: 0.0000 atom: 3 charge: 5.8251 magn: 0.9721 constr: 0.0000 atom: 4 charge: 5.8251 magn: 0.9721 constr: 0.0000 atom: 5 charge: 5.8251 magn: 0.9721 constr: 0.0000 total cpu time spent up to now is 217.3 secs total energy = -325.50006252 Ry Harris-Foulkes estimate = -325.37288346 Ry estimated scf accuracy < 1.99909012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.61 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 3.1 negative rho (up, down): 9.511E-02 8.211E-02 Magnetic moment per site: atom: 1 charge: 7.8198 magn: 0.1013 constr: 0.0000 atom: 2 charge: 7.6164 magn: 0.7381 constr: 0.0000 atom: 3 charge: 5.5337 magn: 0.6658 constr: 0.0000 atom: 4 charge: 5.5337 magn: 0.6658 constr: 0.0000 atom: 5 charge: 5.5337 magn: 0.6658 constr: 0.0000 total cpu time spent up to now is 227.7 secs total energy = -325.59870437 Ry Harris-Foulkes estimate = -326.29737745 Ry estimated scf accuracy < 1.52590877 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 2.9 negative rho (up, down): 9.198E-02 8.996E-02 Magnetic moment per site: atom: 1 charge: 7.7594 magn: -0.0242 constr: 0.0000 atom: 2 charge: 7.5355 magn: 0.0584 constr: 0.0000 atom: 3 charge: 5.6369 magn: 0.1762 constr: 0.0000 atom: 4 charge: 5.6369 magn: 0.1762 constr: 0.0000 atom: 5 charge: 5.6369 magn: 0.1762 constr: 0.0000 total cpu time spent up to now is 238.0 secs total energy = -326.05524165 Ry Harris-Foulkes estimate = -326.08627923 Ry estimated scf accuracy < 0.22662443 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 = 5.67E-04, avg # of iterations = 2.2 negative rho (up, down): 9.106E-02 9.122E-02 Magnetic moment per site: atom: 1 charge: 7.7426 magn: -0.0264 constr: 0.0000 atom: 2 charge: 7.5083 magn: -0.0445 constr: 0.0000 atom: 3 charge: 5.6449 magn: 0.0443 constr: 0.0000 atom: 4 charge: 5.6449 magn: 0.0443 constr: 0.0000 atom: 5 charge: 5.6449 magn: 0.0443 constr: 0.0000 total cpu time spent up to now is 248.1 secs total energy = -326.09344842 Ry Harris-Foulkes estimate = -326.09137208 Ry estimated scf accuracy < 0.00346213 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.30 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-06, avg # of iterations = 5.3 negative rho (up, down): 9.096E-02 9.104E-02 Magnetic moment per site: atom: 1 charge: 7.7439 magn: -0.0075 constr: 0.0000 atom: 2 charge: 7.5184 magn: -0.0181 constr: 0.0000 atom: 3 charge: 5.6424 magn: 0.0162 constr: 0.0000 atom: 4 charge: 5.6424 magn: 0.0162 constr: 0.0000 atom: 5 charge: 5.6424 magn: 0.0162 constr: 0.0000 total cpu time spent up to now is 258.9 secs total energy = -326.09559566 Ry Harris-Foulkes estimate = -326.09529785 Ry estimated scf accuracy < 0.00052601 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.4 negative rho (up, down): 9.089E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7461 magn: 0.0013 constr: 0.0000 atom: 2 charge: 7.5191 magn: -0.0008 constr: 0.0000 atom: 3 charge: 5.6416 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6416 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6416 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 269.4 secs total energy = -326.09583723 Ry Harris-Foulkes estimate = -326.09578921 Ry estimated scf accuracy < 0.00003999 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.5 negative rho (up, down): 9.090E-02 9.089E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5178 magn: -0.0005 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 279.8 secs total energy = -326.09587680 Ry Harris-Foulkes estimate = -326.09588189 Ry estimated scf accuracy < 0.00001028 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.7 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 290.0 secs total energy = -326.09587937 Ry Harris-Foulkes estimate = -326.09587944 Ry estimated scf accuracy < 0.00000023 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 = 5.80E-10, avg # of iterations = 2.9 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: -0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 300.3 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 2.0E-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 = 4.92E-12, avg # of iterations = 3.9 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 310.9 secs total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 7.4E-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 = 1.85E-12, avg # of iterations = 2.1 negative rho (up, down): 9.090E-02 9.090E-02 Magnetic moment per site: atom: 1 charge: 7.7456 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5179 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6422 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6422 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 321.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8010 -6.8010 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3367 8.3367 8.3367 9.0952 9.0952 9.0952 13.1056 13.1056 13.1056 13.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0677 8.0677 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1403 15.1403 15.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0228 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1500 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1591 7.0618 7.1474 7.2053 7.5301 8.2587 8.4203 8.7318 14.2792 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9188 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7380 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9833 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2050 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 16.8986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9866 5.9866 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1380 -23.7701 -19.0200 -19.0200 -19.0200 -7.5060 -6.8010 -6.8010 -5.7537 -5.7537 -5.7537 7.3452 7.3452 7.3452 8.3366 8.3366 8.3366 9.0952 9.0952 9.0952 13.1056 13.1056 13.9758 14.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3667 PWs) bands (ev): -50.1378 -23.7678 -19.0609 -19.0185 -19.0185 -7.5176 -6.7943 -6.6728 -5.7486 -5.7486 -5.6107 6.9615 7.2997 7.2997 8.0677 8.0677 8.1444 8.2839 9.0154 9.0154 13.2256 13.7660 13.7660 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3659 PWs) bands (ev): -50.1375 -23.7633 -19.1406 -19.0156 -19.0156 -7.6482 -6.7808 -6.2090 -5.7384 -5.7384 -5.3808 5.8665 7.2262 7.2262 7.3639 7.5835 7.5835 7.8067 8.9279 8.9279 13.5107 15.1402 15.1402 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3668 PWs) bands (ev): -50.1374 -23.7610 -19.1794 -19.0141 -19.0141 -7.7242 -6.7741 -5.9184 -5.7332 -5.7332 -5.2853 5.2191 7.0992 7.2515 7.2515 7.3101 7.3101 7.6554 8.8981 8.8981 13.6884 15.8663 16.0146 16.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3671 PWs) bands (ev): -50.1377 -23.7654 -19.0606 -19.0590 -19.0171 -7.4623 -6.7036 -6.6951 -5.7427 -5.6570 -5.5671 6.6892 7.1305 7.2456 7.4816 7.8547 8.1553 8.3092 8.5819 8.8977 13.8404 13.9011 14.0880 15.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1374 -23.7605 -19.1401 -19.0575 -19.0142 -7.5054 -6.6909 -6.3596 -5.7310 -5.5731 -5.3941 5.8359 6.4318 7.1133 7.1500 7.4399 7.6652 8.2628 8.5053 8.7708 14.1227 15.0534 15.2015 15.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3632 PWs) bands (ev): -50.1373 -23.7580 -19.1793 -19.0564 -19.0127 -7.5593 -6.6744 -6.1785 -5.7251 -5.4884 -5.3130 5.2084 6.1591 7.0618 7.1474 7.2053 7.5301 8.2587 8.4203 8.7318 14.2791 15.7509 15.9693 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3662 PWs) bands (ev): -50.1371 -23.7548 -19.1401 -19.1385 -19.0114 -7.2882 -6.5688 -6.4357 -5.7161 -5.3718 -5.3452 5.5631 5.8264 6.0377 7.0021 7.1422 7.7223 7.9692 8.5808 8.9713 15.2886 15.3891 15.5219 16.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3640 PWs) bands (ev): -50.1370 -23.7520 -19.1791 -19.1389 -19.0100 -7.2248 -6.5232 -6.4323 -5.7086 -5.2796 -5.2639 5.1599 5.3834 5.9252 6.9497 6.9751 7.7835 7.9187 8.5218 9.0922 15.4106 15.9426 16.1019 16.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3628 PWs) bands (ev): -50.1368 -23.7490 -19.1790 -19.1790 -19.0086 -7.0281 -6.5282 -6.5282 -5.7003 -5.1821 -5.1821 4.9906 5.1032 5.4092 6.8555 6.8555 7.9086 7.9086 8.4550 9.2953 15.9417 15.9417 16.1495 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3659 PWs) bands (ev): -50.1375 -23.7628 -19.0590 -19.0590 -19.0576 -7.3592 -6.6735 -6.6735 -5.6845 -5.6845 -5.5014 6.4555 7.0433 7.0433 7.4349 7.4349 7.7819 8.5287 8.5287 8.5736 14.1823 14.1823 14.3581 15.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3655 PWs) bands (ev): -50.1373 -23.7577 -19.1394 -19.0564 -19.0559 -7.3400 -6.6071 -6.4141 -5.7458 -5.5265 -5.3966 5.8011 6.3157 6.6837 6.8886 7.2514 7.7126 8.3680 8.4504 8.5876 14.5226 15.1183 15.3005 16.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1371 -23.7552 -19.1788 -19.0555 -19.0543 -7.3805 -6.5697 -6.2410 -5.7807 -5.3958 -5.3609 5.2019 6.0423 6.5032 6.7856 7.2309 7.7942 8.2606 8.4146 8.5243 14.6911 15.7381 15.9360 16.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3658 PWs) bands (ev): -50.1370 -23.7522 -19.1383 -19.1374 -19.0533 -7.0826 -6.5004 -6.3879 -5.7552 -5.4566 -5.3552 5.5833 5.8925 6.0414 6.5455 6.6718 7.5046 8.3747 8.4418 8.9833 15.3612 15.4228 15.7083 16.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3638 PWs) bands (ev): -50.1368 -23.7495 -19.1777 -19.1371 -19.0519 -7.0124 -6.4086 -6.3812 -5.7784 -5.3730 -5.3090 5.1633 5.5084 5.9307 6.4318 6.6067 7.5416 8.3862 8.3985 9.1042 15.5028 15.8965 16.3222 16.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3652 PWs) bands (ev): -50.1367 -23.7467 -19.1772 -19.1772 -19.0504 -6.7691 -6.4501 -6.4501 -5.7573 -5.2865 -5.2865 4.9998 5.2781 5.4134 6.4459 6.4459 7.5472 8.4194 8.4194 9.3131 16.0002 16.0002 16.0187 16.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3638 PWs) bands (ev): -50.1367 -23.7471 -19.1355 -19.1348 -19.1348 -6.7164 -6.3133 -6.3133 -5.6763 -5.6763 -5.4200 5.5326 5.9549 6.0443 6.0443 6.1785 6.1785 8.8284 8.8284 9.0870 15.6014 15.7194 15.7194 17.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3656 PWs) bands (ev): -50.1366 -23.7445 -19.1749 -19.1342 -19.1330 -6.5885 -6.2733 -6.1308 -5.8751 -5.5610 -5.4460 5.1419 5.6991 5.8636 5.9780 6.0686 6.2050 8.8888 8.9969 9.1836 15.6264 15.8013 16.1722 17.3069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3636 PWs) bands (ev): -50.1364 -23.7419 -19.1735 -19.1735 -19.1318 -6.2291 -6.2291 -6.2048 -5.8680 -5.5595 -5.5595 4.9837 5.4220 5.6357 5.9866 5.9866 6.0124 9.0890 9.0890 9.3492 15.7236 15.8096 15.8096 17.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3648 PWs) bands (ev): -50.1363 -23.7395 -19.1716 -19.1716 -19.1716 -5.9219 -5.9219 -5.9219 -5.8926 -5.8926 -5.8926 4.8552 5.4263 5.4263 5.8191 5.8191 5.8191 9.3676 9.3676 9.3676 15.5780 15.5780 15.5780 17.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9085 ev ! total energy = -326.09587947 Ry Harris-Foulkes estimate = -326.09587947 Ry estimated scf accuracy < 3.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -60.46988440 Ry hartree contribution = 52.13995504 Ry xc contribution = -115.39151166 Ry ewald contribution = -202.37443845 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 9.090E-02 9.090E-02 atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 3 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 9.090E-02 9.090E-02 total stress (Ry/bohr**3) (kbar) P= 0.24 0.00000164 0.00000000 0.00000000 0.24 0.00 0.00 0.00000000 0.00000164 0.00000000 0.00 0.24 0.00 0.00000000 0.00000000 0.00000164 0.00 0.00 0.24 kinetic stress (kbar) 21159.73 0.00 0.00 0.00 21159.73 0.00 0.00 0.00 21159.73 local stress (kbar) 353.78 -0.00 -0.00 -0.00 353.78 -0.00 -0.00 -0.00 353.78 nonloc. stress (kbar) 272.82 0.00 0.00 0.00 272.82 0.00 0.00 0.00 272.82 hartree stress (kbar) 5494.98 0.00 0.00 0.00 5494.98 -0.00 0.00 -0.00 5494.98 exc-cor stress (kbar) 17715.36 0.00 0.00 0.00 17715.36 0.00 0.00 0.00 17715.36 corecor stress (kbar) -23668.39 0.00 -0.00 0.00 -23668.39 -0.00 -0.00 -0.00 -23668.39 ewald stress (kbar) -21328.03 0.00 0.00 0.00 -21328.03 0.00 0.00 0.00 -21328.03 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 : 23.55s CPU 23.83s WALL ( 2 calls) electrons : 228.01s CPU 230.43s WALL ( 2 calls) forces : 30.51s CPU 30.71s WALL ( 2 calls) stress : 82.13s CPU 82.81s WALL ( 2 calls) Called by init_run: wfcinit : 1.39s CPU 1.40s WALL ( 2 calls) potinit : 3.40s CPU 3.47s WALL ( 2 calls) Called by electrons: c_bands : 35.34s CPU 35.62s WALL ( 22 calls) sum_band : 92.79s CPU 93.73s WALL ( 22 calls) v_of_rho : 11.74s CPU 11.84s WALL ( 24 calls) v_h : 0.39s CPU 0.39s WALL ( 24 calls) v_xc : 13.04s CPU 13.19s WALL ( 28 calls) newd : 93.90s CPU 94.87s WALL ( 24 calls) mix_rho : 1.60s CPU 1.60s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.02s WALL ( 250 calls) cegterg : 29.00s CPU 29.16s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 110 calls) addusdens : 83.66s CPU 84.53s WALL ( 22 calls) Called by *egterg: h_psi : 24.25s CPU 24.40s WALL ( 446 calls) s_psi : 1.41s CPU 1.39s WALL ( 446 calls) g_psi : 0.17s CPU 0.19s WALL ( 326 calls) cdiaghg : 0.53s CPU 0.52s WALL ( 436 calls) cegterg:over : 1.11s CPU 1.15s WALL ( 326 calls) cegterg:upda : 0.99s CPU 0.95s WALL ( 326 calls) cegterg:last : 0.41s CPU 0.42s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 21.37s CPU 21.51s WALL ( 446 calls) h_psi:vnl : 2.72s CPU 2.74s WALL ( 446 calls) add_vuspsi : 1.44s CPU 1.45s WALL ( 446 calls) General routines calbec : 1.76s CPU 1.78s WALL ( 576 calls) fft : 6.30s CPU 6.37s WALL ( 812 calls) ffts : 0.11s CPU 0.14s WALL ( 92 calls) fftw : 20.19s CPU 20.19s WALL ( 17938 calls) interpolate : 1.11s CPU 1.13s WALL ( 92 calls) Parallel routines fft_scatter : 4.28s CPU 4.25s WALL ( 18842 calls) PWSCF : 6m 4.78s CPU 6m10.78s WALL This run was terminated on: 19:15: 8 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915959 resources: utime ~2939s, stime ~18s, Rss ~288160, inblocks ~253501, outblocks ~228472 ; . 219 aiida/nodes/b7/97/b63d-1289-4c89-9741-e7d90b2670cc/path/data-file.xml 42ad6751032a2f727972fef80ff50eef cfe74d4b0e98447acc142ec25c968c073c12e95e ? ? ;
T T F F None free 7.748846719468276E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.748846719468276E+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 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sr 8.762000000000000E+001 sr_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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. 251 aiida/nodes/ee/d7/8665-d323-41e8-a78d-92c30ef80c56/path/ . . ? ? . . 252 aiida/nodes/fe/ . . ? ? . . 253 aiida/nodes/fe/94/ . . ? ? . . 254 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/ . . ? ? . . 255 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/path/ . . ? ? . . 256 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/ . . ? ? . . 257 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/.aiida/ . . ? ? . . 258 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/.aiida/calcinfo.json 3a24b75cb176df18a08a3657c860e40e 6818d94c2b595ff62265f6175876a6fd75ec3536 ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "remote_copy_list": [], "remote_symlink_list": [], "local_copy_list": [["/home/mounet/.aiida/repository/repository/node/4d/7b/7b48-531c-442e-9307-10f97fcdc2df/path/sr_pbesol_v1.uspp.F.UPF", "./pseudo/sr_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/hf_pbesol_v1.uspp.F.UPF", "./pseudo/hf_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": "fe947fa8-a4df-4052-8937-61e9cbb6808e"}' . 259 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/.aiida/job_tmpl.json 6326ef6b50d78857c59d96bf36a3c606 c5a9bd93278a59d1a7619a2c9baf36892d195254 ? ? '{"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-35491", "stdin_name": null}' . 260 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/_aiidasubmit.sh 0d74c80808509c53ab429e8065998a3c ca995d66cf96cb82827a492938fb39e39b878b46 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35491" #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' ; . 261 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/aiida.in 9ff3320412a9bcadcf080f3256a3b10b 37a3a95aac108cade5a1d69a0690daa08faeeb70 ? ? ;&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 Hf 178.49 hf_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Sr 87.62 sr_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sr 0.0000000000 0.0000000000 0.0000000000 Hf 2.0502565384 2.0502565384 2.0502565384 O 2.0502565384 2.0502565384 0.0000000000 O 2.0502565384 0.0000000000 2.0502565384 O 0.0000000000 2.0502565384 2.0502565384 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 0.0000000000 0.0000000000 0.0000000000 4.1005130768 ; . 262 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/out/ . . ? ? . . 263 aiida/nodes/fe/94/7fa8-a4df-4052-8937-61e9cbb6808e/raw_input/pseudo/ . . ? ? . . loop_ _dft_pseudopotential_atom_type _dft_pseudopotential_type _dft_pseudopotential_type_other_name Hf ? ? O ? ? Sr ? ?