#------------------------------------------------------------------------------ #$Date: 2016-11-14 16:51:40 +0200 (Mon, 14 Nov 2016) $ #$Revision: 1606 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000010.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000010 loop_ _publ_author_name 'Andrius Merkys' _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 Sn' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 4.1007260883 _cell_length_b 4.1007260883 _cell_length_c 4.1007260883 _cod_data_source_file deposit.cif _cod_data_source_block 0 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 375.88 _tcod_database_code 10000010 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -5694.629946 _dft_1e_energy -1211.90119077 _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 44.0 _dft_correlation_energy -1960.1421274 _dft_ewald_energy -3513.97608197 _dft_fermi_energy 10.7255623816 _dft_hartree_energy 991.389454427 _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 Sn1 0.0 0.0 0.0 Sn 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 0.008 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.008 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_reference_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' 9434ec4d-78ce-4988-805f-b634142568ca ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 0702656e-3d15-4565-abbd-d3c2d9614c67 ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' e5d59a9c-ad11-4289-b3a0-adf31c66c563 ; ; ; ; ; ; 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 358c0d689ae50209fadaebe4f3f67c6f 240e122637ea4c8c5b401a004d129a3c8e57e642 ? 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/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "9434ec4d-78ce-4988-805f-b634142568ca"}' . 3 0/.aiida/job_tmpl.json 2904dddc73b7f6528d60f15e8a23ff8c a53a8b4ff8681b041d76e6af6e07678b8622e328 ? 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-34398", "stdin_name": null}' . 4 0/_aiidasubmit.sh d49d87e45dce919e6d1d7a80cc417efd 6f246e1b06fabd6f73d0274868357d0fbf95921f ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34398" #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 c15805b79048417702019d59d0d4896f c7b433b8ea922502e5c78dda6cb812009e0608ca ? 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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sn 0.0000000000 0.0000000000 0.0000000000 Hf 2.0696068650 2.0696068650 2.0696068650 O 2.0696068650 2.0696068650 0.0000000000 O 2.0696068650 0.0000000000 2.0696068650 O 0.0000000000 2.0696068650 2.0696068650 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1392137300 0.0000000000 0.0000000000 0.0000000000 4.1392137300 0.0000000000 0.0000000000 0.0000000000 4.1392137300 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out 9412d389a8d354844d0d744708f3312f 0b64bbf56254ce7c1ff92f63713c103aa1099d10 ? 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) = 7.8220 a.u. unit-cell volume = 478.5752 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.821980 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.52 Mb ( 3840, 26) 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 6.09 Mb ( 3840, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) 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= -0.107201 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.7 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 = 2.1 negative rho (up, down): 1.112E-01 0.000E+00 total cpu time spent up to now is 24.4 secs total energy = -417.64639300 Ry Harris-Foulkes estimate = -419.54587414 Ry estimated scf accuracy < 2.25340625 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 3.0 negative rho (up, down): 1.124E-01 0.000E+00 total cpu time spent up to now is 32.2 secs total energy = -417.81096564 Ry Harris-Foulkes estimate = -419.10068764 Ry estimated scf accuracy < 2.62369714 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 2.5 negative rho (up, down): 1.139E-01 0.000E+00 total cpu time spent up to now is 39.9 secs total energy = -418.50312933 Ry Harris-Foulkes estimate = -418.61857562 Ry estimated scf accuracy < 0.28897818 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-04, avg # of iterations = 2.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 47.6 secs total energy = -418.54254173 Ry Harris-Foulkes estimate = -418.54755633 Ry estimated scf accuracy < 0.00919541 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 3.6 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 55.5 secs total energy = -418.54505682 Ry Harris-Foulkes estimate = -418.54596559 Ry estimated scf accuracy < 0.00165639 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 3.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 63.2 secs total energy = -418.54547979 Ry Harris-Foulkes estimate = -418.54554438 Ry estimated scf accuracy < 0.00014405 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 2.5 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 70.9 secs total energy = -418.54550475 Ry Harris-Foulkes estimate = -418.54550477 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.9 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 78.9 secs total energy = -418.54550546 Ry Harris-Foulkes estimate = -418.54550553 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.9 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 86.7 secs total energy = -418.54550548 Ry Harris-Foulkes estimate = -418.54550548 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-12, avg # of iterations = 2.5 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 94.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.7440 -19.5583 -19.5583 -19.5583 -11.4243 -11.4243 -11.4002 -11.4002 -11.4002 -7.9472 -7.0898 -7.0898 4.2382 6.2821 6.2821 6.2821 8.0268 8.0268 8.0268 8.5364 8.5364 8.5364 13.1707 13.1707 13.1707 14.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7439 -19.5947 -19.5572 -19.5572 -11.4225 -11.4191 -11.4015 -11.4015 -11.4000 -7.8338 -7.0892 -6.9590 3.8586 6.3270 6.3270 6.4511 7.8121 7.8121 7.9342 8.0593 8.4893 8.4893 13.2029 13.6499 13.6499 13.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7436 -19.6658 -19.5550 -19.5550 -11.4189 -11.4087 -11.4043 -11.4043 -11.3998 -7.6678 -7.0881 -6.6008 3.3451 5.5122 6.4205 6.4205 7.3972 7.3972 7.7592 8.4888 8.4888 8.6104 12.1554 13.2691 13.9738 13.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7435 -19.7006 -19.5538 -19.5538 -11.4171 -11.4056 -11.4056 -11.4035 -11.3996 -7.6089 -7.0876 -6.3751 3.1560 4.8651 6.4704 6.4704 7.2097 7.2097 7.6762 8.5033 8.5033 9.3957 11.1202 13.3034 13.8842 13.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7437 -19.5939 -19.5930 -19.5561 -11.4194 -11.4157 -11.4039 -11.4017 -11.4013 -7.7097 -7.0107 -6.9130 3.5979 6.2208 6.3810 6.6019 7.3186 7.6639 7.7326 8.1583 8.3598 8.3791 13.3594 13.5671 13.8152 14.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7435 -19.6644 -19.5910 -19.5538 -11.4159 -11.4087 -11.4061 -11.4044 -11.4013 -7.5356 -6.9742 -6.5898 3.1832 5.5122 6.3513 6.4958 6.8795 7.3142 7.6120 8.1648 8.3155 8.7990 12.3019 13.6642 13.7850 14.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7434 -19.6991 -19.5898 -19.5526 -11.4141 -11.4112 -11.4058 -11.4013 -11.4012 -7.4776 -6.9684 -6.3638 3.0158 4.8751 6.3389 6.5598 6.7327 7.1382 7.7207 8.1176 8.3164 9.1320 11.7024 13.6658 13.6664 13.8606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7433 -19.6620 -19.6612 -19.5514 -11.4179 -11.4112 -11.4048 -11.4043 -11.3992 -7.3736 -6.6400 -6.5340 2.8792 5.4435 5.6185 6.5871 6.6579 6.7985 7.0948 8.1200 8.6343 8.6487 12.5592 13.3918 13.4452 14.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7432 -19.6961 -19.6602 -19.5503 -11.4220 -11.4099 -11.4061 -11.4046 -11.3950 -7.3266 -6.5803 -6.3410 2.7391 4.8712 5.5903 6.4022 6.7532 6.8399 6.9604 8.0720 8.4471 8.7974 12.6978 13.1741 13.3190 14.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7430 -19.6946 -19.6946 -19.5491 -11.4273 -11.4084 -11.4063 -11.4063 -11.3913 -7.2838 -6.3293 -6.3293 2.6048 4.7239 5.1181 6.5624 6.5624 6.8587 6.8587 7.9940 8.0982 8.9949 12.9107 13.1882 13.1882 15.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7436 -19.5930 -19.5919 -19.5919 -11.4146 -11.4146 -11.4041 -11.4035 -11.4035 -7.5648 -6.9084 -6.9084 3.4395 6.1056 6.1056 6.7305 7.2056 7.2056 8.0406 8.0406 8.2273 8.2503 12.7031 14.1753 14.1754 14.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7434 -19.6630 -19.5901 -19.5895 -11.4122 -11.4094 -11.4071 -11.4050 -11.4029 -7.3638 -6.8993 -6.5778 3.1352 5.5160 5.8133 6.2475 6.9879 7.0917 7.6390 8.1479 8.3139 8.6224 12.0732 13.4973 14.1798 14.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7433 -19.6977 -19.5888 -19.5884 -11.4119 -11.4106 -11.4094 -11.4035 -11.3995 -7.3013 -6.8947 -6.3513 2.9976 4.8824 5.6599 6.2998 6.9539 7.2691 7.3200 8.1885 8.2993 8.7676 11.9988 13.0445 14.1489 14.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7432 -19.6607 -19.6599 -19.5874 -11.4166 -11.4081 -11.4077 -11.4063 -11.3986 -7.1483 -6.6150 -6.5216 2.9897 5.4489 5.5232 5.5744 5.9761 7.0403 7.8555 7.9881 8.2858 8.6518 12.1624 13.5538 13.9334 15.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3750 PWs) bands (ev): -50.7430 -19.6948 -19.6590 -19.5862 -11.4203 -11.4096 -11.4074 -11.4054 -11.3946 -7.0959 -6.5610 -6.3258 2.9001 4.8731 5.4244 5.5293 5.8638 7.0998 7.6272 8.0479 8.0718 8.7834 12.8193 12.9203 13.9674 15.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7429 -19.6934 -19.6934 -19.5850 -11.4249 -11.4094 -11.4094 -11.4040 -11.3911 -7.0501 -6.3129 -6.3129 2.8236 4.7219 5.1220 5.5100 5.5100 7.1300 7.3538 7.9529 7.9529 8.9950 13.3130 13.3130 13.4147 15.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7429 -19.6583 -19.6575 -19.6575 -11.4155 -11.4131 -11.4131 -11.3977 -11.3977 -6.7269 -6.4965 -6.4965 3.2005 4.9985 4.9985 5.3425 5.7584 5.7584 7.1765 8.5545 8.5545 8.7328 12.4326 14.0133 14.0133 16.0623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7428 -19.6922 -19.6567 -19.6563 -11.4180 -11.4157 -11.4128 -11.3973 -11.3932 -6.6333 -6.4838 -6.2951 3.2779 4.7455 4.8442 4.9527 5.5905 5.7469 6.6271 8.6307 8.6626 8.8377 13.2696 13.4022 14.3433 16.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7427 -19.6909 -19.6909 -19.6552 -11.4204 -11.4154 -11.4154 -11.3950 -11.3907 -6.5423 -6.2796 -6.2796 3.4723 4.6796 4.6908 4.6908 5.1299 5.6801 5.9199 8.7604 8.7604 8.9951 13.8758 13.8758 14.1102 16.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7426 -19.6896 -19.6896 -19.6896 -11.4184 -11.4184 -11.4184 -11.3905 -11.3905 -6.2628 -6.2628 -6.2628 4.4001 4.4001 4.4001 4.5418 4.6736 5.1338 5.1338 8.9951 8.9951 8.9951 14.3642 14.3642 14.3642 17.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2580 ev ! total energy = -418.54550548 Ry Harris-Foulkes estimate = -418.54550548 Ry estimated scf accuracy < 4.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -92.63784660 Ry hartree contribution = 73.92533183 Ry xc contribution = -143.96198050 Ry ewald contribution = -255.87101019 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.155E-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): 1.155E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -47.42 -0.00032239 0.00000000 0.00000000 -47.42 0.00 0.00 0.00000000 -0.00032239 0.00000000 0.00 -47.42 0.00 0.00000000 0.00000000 -0.00032239 0.00 0.00 -47.42 kinetic stress (kbar) 20564.04 0.00 0.00 0.00 20564.04 0.00 0.00 0.00 20564.04 local stress (kbar) 5908.38 -0.00 0.00 -0.00 5908.38 0.00 0.00 0.00 5908.38 nonloc. stress (kbar) -807.74 0.00 0.00 0.00 -807.74 0.00 0.00 0.00 -807.74 hartree stress (kbar) 7574.42 0.00 -0.00 0.00 7574.42 0.00 -0.00 0.00 7574.42 exc-cor stress (kbar) 21640.91 -0.00 0.00 -0.00 21640.91 0.00 0.00 0.00 21640.91 corecor stress (kbar) -28710.77 -0.00 -0.00 -0.00 -28710.77 -0.00 -0.00 -0.00 -28710.77 ewald stress (kbar) -26216.65 0.00 0.00 0.00 -26216.65 0.00 0.00 0.00 -26216.65 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 = -418.5455054823 Ry new trust radius = 0.0352631698 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 467.09673 a.u.^3 ( 69.21659 Ang^3 ) CELL_PARAMETERS (angstrom) 4.105853109 0.000000000 0.000000000 0.000000000 4.105853109 0.000000000 0.000000000 0.000000000 4.105853109 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.052926554 2.052926554 2.052926554 O 2.052926554 2.052926554 0.000000000 O 2.052926554 -0.000000000 2.052926554 O 0.000000000 2.052926554 2.052926554 Writing output data file aiida.save Check: negative starting charge= -0.107201 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.107110 negative rho (up, down): 1.129E-01 0.000E+00 extrapolated charge 42.99247, renormalised to 44.00000 total cpu time spent up to now is 162.6 secs per-process dynamical memory: 95.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 1.167E-01 0.000E+00 total cpu time spent up to now is 171.0 secs total energy = -418.46191870 Ry Harris-Foulkes estimate = -420.21975326 Ry estimated scf accuracy < 0.06657805 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.0 negative rho (up, down): 1.162E-01 0.000E+00 total cpu time spent up to now is 179.0 secs total energy = -418.52423416 Ry Harris-Foulkes estimate = -418.61989843 Ry estimated scf accuracy < 0.28818093 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 3.1 negative rho (up, down): 1.159E-01 0.000E+00 total cpu time spent up to now is 186.8 secs total energy = -418.54968533 Ry Harris-Foulkes estimate = -418.55468244 Ry estimated scf accuracy < 0.01899643 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 1.7 negative rho (up, down): 1.157E-01 0.000E+00 total cpu time spent up to now is 194.4 secs total energy = -418.54784609 Ry Harris-Foulkes estimate = -418.55037789 Ry estimated scf accuracy < 0.00920863 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 1.4 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 202.0 secs total energy = -418.54735677 Ry Harris-Foulkes estimate = -418.54830273 Ry estimated scf accuracy < 0.00233158 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 2.5 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 209.7 secs total energy = -418.54762165 Ry Harris-Foulkes estimate = -418.54765271 Ry estimated scf accuracy < 0.00006624 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 3.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 217.6 secs total energy = -418.54764130 Ry Harris-Foulkes estimate = -418.54764124 Ry estimated scf accuracy < 0.00000069 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 225.5 secs total energy = -418.54764082 Ry Harris-Foulkes estimate = -418.54764155 Ry estimated scf accuracy < 0.00000149 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 233.3 secs total energy = -418.54764118 Ry Harris-Foulkes estimate = -418.54764116 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 241.1 secs total energy = -418.54764113 Ry Harris-Foulkes estimate = -418.54764119 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 3.1 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 249.0 secs total energy = -418.54764115 Ry Harris-Foulkes estimate = -418.54764115 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 256.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.2502 -19.1074 -19.1074 -19.1074 -11.0250 -11.0250 -10.9979 -10.9979 -10.9979 -7.7150 -6.8255 -6.8255 4.6338 6.5672 6.5672 6.5672 8.3163 8.3163 8.3163 8.9009 8.9009 8.9009 13.5629 13.5629 13.5629 15.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2500 -19.1487 -19.1061 -19.1061 -11.0229 -11.0191 -10.9994 -10.9994 -10.9977 -7.5952 -6.8252 -6.6822 4.2105 6.6078 6.6078 6.7857 8.1004 8.1004 8.2205 8.3924 8.8516 8.8516 13.5959 14.0651 14.0651 14.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2498 -19.2291 -19.1036 -19.1036 -11.0186 -11.0073 -11.0025 -11.0025 -10.9974 -7.4225 -6.8247 -6.2879 3.6589 5.8085 6.6837 6.6837 7.6995 7.6995 8.0397 8.8445 8.8445 8.9789 12.5874 13.6642 14.4271 14.4271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5041 ( 3764 PWs) bands (ev): -50.2496 -19.2684 -19.1023 -19.1023 -11.0164 -11.0040 -11.0040 -11.0014 -10.9973 -7.3619 -6.8245 -6.0393 3.4600 5.1265 6.7156 6.7156 7.5289 7.5289 7.9540 8.8564 8.8564 9.8064 11.5178 13.6995 14.3392 14.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2499 -19.1478 -19.1467 -19.1048 -11.0194 -11.0152 -11.0021 -10.9996 -10.9991 -7.4635 -6.7389 -6.6322 3.9254 6.5098 6.6597 6.9496 7.6052 7.9425 8.0536 8.4547 8.6968 8.7459 13.8144 13.9820 14.2321 14.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2496 -19.2275 -19.1445 -19.1022 -11.0153 -11.0076 -11.0044 -11.0026 -10.9992 -7.2821 -6.6993 -6.2763 3.4795 5.8053 6.6320 6.7613 7.1727 7.5993 7.9299 8.4616 8.6793 9.1719 12.7341 14.0919 14.2392 14.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.5041 ( 3760 PWs) bands (ev): -50.2495 -19.2667 -19.1431 -19.1009 -11.0131 -11.0105 -11.0042 -10.9992 -10.9989 -7.2223 -6.6933 -6.0273 3.3021 5.1376 6.5897 6.8078 7.0511 7.4406 8.0345 8.4120 8.6770 9.5368 12.1122 14.1128 14.1182 14.2781 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360 0.3360 ( 3764 PWs) bands (ev): -50.2494 -19.2248 -19.2238 -19.0995 -11.0185 -11.0099 -11.0031 -11.0026 -10.9966 -7.1138 -6.3299 -6.2163 3.1469 5.7525 5.8925 6.8563 6.9240 7.0660 7.3581 8.4963 8.9463 9.0387 12.9918 13.8261 13.8956 15.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360-0.5041 ( 3742 PWs) bands (ev): -50.2492 -19.2632 -19.2227 -19.0982 -11.0233 -11.0084 -11.0046 -11.0029 -10.9919 -7.0652 -6.2658 -6.0028 2.9952 5.1413 5.8745 6.6623 7.0072 7.1072 7.2308 8.4504 8.8363 9.1249 13.1322 13.6006 13.7670 15.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5041-0.5041 ( 3724 PWs) bands (ev): -50.2491 -19.2615 -19.2615 -19.0968 -11.0296 -11.0068 -11.0048 -11.0048 -10.9877 -7.0206 -5.9903 -5.9903 2.8481 5.0030 5.3652 6.8208 6.8208 7.1161 7.1161 8.3797 8.5021 9.3199 13.3270 13.6348 13.6348 16.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2498 -19.1468 -19.1454 -19.1454 -11.0139 -11.0139 -11.0024 -11.0016 -11.0016 -7.3083 -6.6275 -6.6275 3.7537 6.3736 6.3736 7.0965 7.5122 7.5122 8.3490 8.3490 8.5473 8.5779 13.1359 14.6316 14.6316 14.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2495 -19.2260 -19.1434 -19.1428 -11.0112 -11.0085 -11.0056 -11.0032 -11.0009 -7.0971 -6.6179 -6.2634 3.4249 5.8080 6.0479 6.5191 7.3166 7.4172 7.9468 8.4548 8.6132 8.9966 12.4884 13.9414 14.6494 14.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.5041 ( 3768 PWs) bands (ev): -50.2494 -19.2650 -19.1420 -19.1414 -11.0114 -11.0092 -11.0083 -11.0016 -10.9970 -7.0324 -6.6131 -6.0138 3.2776 5.1460 5.8835 6.5683 7.2895 7.6059 7.6129 8.4950 8.5979 9.1596 12.4116 13.4743 14.6174 14.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2492 -19.2233 -19.2224 -19.1403 -11.0168 -11.0068 -11.0064 -11.0045 -10.9959 -6.8707 -6.3031 -6.2027 3.2599 5.7599 5.7767 5.8031 6.2329 7.3847 8.1832 8.2827 8.6410 8.9640 12.5730 14.0042 14.3953 15.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.5041 ( 3750 PWs) bands (ev): -50.2491 -19.2617 -19.2213 -19.1389 -11.0212 -11.0086 -11.0061 -11.0035 -10.9914 -6.8168 -6.2448 -5.9862 3.1593 5.1443 5.6465 5.7953 6.1176 7.4493 7.9619 8.3702 8.3853 9.1009 13.2522 13.3492 14.4311 15.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680-0.5041-0.5041 ( 3748 PWs) bands (ev): -50.2490 -19.2601 -19.2601 -19.1376 -11.0265 -11.0083 -11.0083 -11.0018 -10.9875 -6.7693 -5.9723 -5.9723 3.0701 5.0026 5.3693 5.7344 5.7344 7.4830 7.7308 8.2459 8.2459 9.3197 13.7599 13.7599 13.8562 16.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2490 -19.2206 -19.2196 -19.2196 -11.0154 -11.0125 -11.0125 -10.9949 -10.9949 -6.4144 -6.1752 -6.1752 3.4705 5.2081 5.2081 5.6666 6.0373 6.0373 7.5358 8.8666 8.8666 9.0470 12.8495 14.4777 14.4777 16.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.5041 ( 3754 PWs) bands (ev): -50.2488 -19.2587 -19.2187 -19.2182 -11.0183 -11.0155 -11.0121 -10.9944 -10.9899 -6.3162 -6.1614 -5.9527 3.5408 4.9459 5.1246 5.1635 5.8803 6.0272 6.9771 8.9439 8.9782 9.1558 13.7110 13.8480 14.8205 16.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360-0.5041-0.5041 ( 3760 PWs) bands (ev): -50.2487 -19.2572 -19.2572 -19.2170 -11.0209 -11.0150 -11.0150 -10.9919 -10.9871 -6.2208 -5.9357 -5.9357 3.7259 4.8912 4.8912 4.9689 5.3775 5.9648 6.2609 9.0774 9.0774 9.3194 14.3365 14.3365 14.5797 17.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5041-0.5041-0.5041 ( 3840 PWs) bands (ev): -50.2486 -19.2558 -19.2558 -19.2558 -11.0184 -11.0184 -11.0184 -10.9869 -10.9869 -5.9172 -5.9172 -5.9172 4.5919 4.5919 4.5919 4.8366 5.0660 5.3816 5.3816 9.3192 9.3192 9.3192 14.8422 14.8422 14.8422 17.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.6621 ev ! total energy = -418.54764115 Ry Harris-Foulkes estimate = -418.54764115 Ry estimated scf accuracy < 1.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.55142490 Ry hartree contribution = 73.00725409 Ry xc contribution = -144.05347299 Ry ewald contribution = -257.94999734 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -6.42 -0.00004365 0.00000000 0.00000000 -6.42 0.00 0.00 0.00000000 -0.00004365 0.00000000 0.00 -6.42 0.00 0.00000000 0.00000000 -0.00004365 0.00 0.00 -6.42 kinetic stress (kbar) 21120.23 0.00 0.00 0.00 21120.23 0.00 0.00 0.00 21120.23 local stress (kbar) 6377.60 -0.00 0.00 -0.00 6377.60 0.00 0.00 0.00 6377.60 nonloc. stress (kbar) -835.53 0.00 0.00 0.00 -835.53 0.00 0.00 0.00 -835.53 hartree stress (kbar) 7664.18 0.00 0.00 0.00 7664.18 -0.00 0.00 -0.00 7664.18 exc-cor stress (kbar) 22165.51 0.00 -0.00 0.00 22165.51 0.00 -0.00 0.00 22165.51 corecor stress (kbar) -29419.26 -0.00 -0.00 -0.00 -29419.26 -0.00 -0.00 -0.00 -29419.26 ewald stress (kbar) -27079.15 -0.00 0.00 -0.00 -27079.15 0.00 0.00 0.00 -27079.15 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 = -418.5455054823 Ry enthalpy new = -418.5476411506 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0053975299 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 -0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 Writing output data file aiida.save Check: negative starting charge= -0.107110 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.107113 negative rho (up, down): 1.150E-01 0.000E+00 extrapolated charge 43.84602, renormalised to 44.00000 total cpu time spent up to now is 325.3 secs per-process dynamical memory: 95.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 1.156E-01 0.000E+00 total cpu time spent up to now is 333.2 secs total energy = -418.54564288 Ry Harris-Foulkes estimate = -418.80189686 Ry estimated scf accuracy < 0.00155683 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 4.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 341.3 secs total energy = -418.54716884 Ry Harris-Foulkes estimate = -418.54937927 Ry estimated scf accuracy < 0.00660879 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 3.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 349.0 secs total energy = -418.54772813 Ry Harris-Foulkes estimate = -418.54784872 Ry estimated scf accuracy < 0.00047152 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 356.6 secs total energy = -418.54767900 Ry Harris-Foulkes estimate = -418.54774459 Ry estimated scf accuracy < 0.00022872 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 364.2 secs total energy = -418.54767054 Ry Harris-Foulkes estimate = -418.54769199 Ry estimated scf accuracy < 0.00005042 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 371.8 secs total energy = -418.54767759 Ry Harris-Foulkes estimate = -418.54767776 Ry estimated scf accuracy < 0.00000085 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 379.6 secs total energy = -418.54767770 Ry Harris-Foulkes estimate = -418.54767777 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-10, avg # of iterations = 1.1 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 387.2 secs total energy = -418.54767763 Ry Harris-Foulkes estimate = -418.54767770 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 1.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 394.8 secs total energy = -418.54767763 Ry Harris-Foulkes estimate = -418.54767765 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 2.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 402.5 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-12, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 410.2 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 4.0E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 2.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 417.8 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-13, avg # of iterations = 1.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 425.4 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 4.5E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-13, avg # of iterations = 2.6 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 433.0 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 5.2E-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): 1.154E-01 0.000E+00 total cpu time spent up to now is 440.6 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.154E-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): -50.1733 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 3779 PWs) bands (ev): -50.1731 -19.0794 -19.0361 -19.0361 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2653 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9561 -10.9447 -10.9398 -10.9398 -10.9346 -7.3841 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0368 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5047 ( 3764 PWs) bands (ev): -50.1727 -19.2014 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1674 6.7540 6.7540 7.5788 7.5788 7.9974 8.9121 8.9121 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 3757 PWs) bands (ev): -50.1730 -19.0786 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5882 3.9763 6.5550 6.7033 7.0043 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8854 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3365 ( 3757 PWs) bands (ev): -50.1727 -19.1598 -19.0752 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1584 14.3102 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5047 ( 3760 PWs) bands (ev): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9415 -10.9364 -10.9361 -7.1824 -6.6502 -5.9742 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1825 14.1889 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8010 5.9354 6.8984 6.9655 7.1079 7.3993 8.5556 8.9951 9.1000 13.0595 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5047 ( 3742 PWs) bands (ev): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2730 8.5100 8.8970 9.1767 13.2002 13.6672 13.8370 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5047-0.5047 ( 3724 PWs) bands (ev): -50.1722 -19.1944 -19.1944 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9247 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1563 7.1563 8.4404 8.5655 9.3708 13.3920 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 3761 PWs) bands (ev): -50.1728 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5834 -6.5834 3.8026 6.4154 6.4154 7.1542 7.5603 7.5603 8.3975 8.3975 8.5938 8.6330 13.2035 14.7022 14.7024 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3365 ( 3755 PWs) bands (ev): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8538 6.0845 6.5615 7.3683 7.4684 7.9953 8.5030 8.6600 9.0554 12.5533 14.0108 14.7229 14.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5047 ( 3768 PWs) bands (ev): -50.1724 -19.1980 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9184 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4762 13.5414 14.6906 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365 0.3365 ( 3762 PWs) bands (ev): -50.1723 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6973 9.0129 12.6372 14.0746 14.4675 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365-0.5047 ( 3750 PWs) bands (ev): -50.1722 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0135 8.4169 8.4390 9.1506 13.3199 13.4162 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5047-0.5047 ( 3748 PWs) bands (ev): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0466 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8297 13.8297 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9154 8.9154 9.0962 12.9147 14.5503 14.5503 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5047 ( 3754 PWs) bands (ev): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1681 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8951 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5047-0.5047 ( 3760 PWs) bands (ev): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6531 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5047-0.5047-0.5047 ( 3840 PWs) bands (ev): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4204 5.4204 9.3699 9.3699 9.3699 14.9169 14.9169 14.9169 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7255 ev ! total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 5.0E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07314911 Ry hartree contribution = 72.86580479 Ry xc contribution = -144.06782846 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.30 0.00000207 0.00000000 0.00000000 0.30 0.00 0.00 0.00000000 0.00000207 0.00000000 0.00 0.30 0.00 0.00000000 0.00000000 0.00000207 0.00 0.00 0.30 kinetic stress (kbar) 21207.62 0.00 0.00 0.00 21207.62 0.00 0.00 0.00 21207.62 local stress (kbar) 6451.97 0.00 -0.00 0.00 6451.97 0.00 -0.00 0.00 6451.97 nonloc. stress (kbar) -839.91 0.00 0.00 0.00 -839.91 0.00 0.00 0.00 -839.91 hartree stress (kbar) 7678.05 -0.00 -0.00 -0.00 7678.05 -0.00 -0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 0.00 -0.00 0.00 22247.62 corecor stress (kbar) -29530.21 0.00 -0.00 0.00 -29530.21 0.00 -0.00 0.00 -29530.21 ewald stress (kbar) -27214.83 0.00 0.00 0.00 -27214.83 0.00 0.00 0.00 -27214.83 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 = -418.5476776360 Ry Begin final coordinates new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 -0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 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) = 7.8220 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.821980 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) = ( 0.990702 0.000000 0.000000 ) a(2) = ( 0.000000 0.990702 0.000000 ) a(3) = ( 0.000000 0.000000 0.990702 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.009386 0.000000 0.000000 ) b(2) = ( 0.000000 1.009386 0.000000 ) b(3) = ( 0.000000 0.000000 1.009386 ) 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.4953509 0.4953509 0.4953509 ) 3 O tau( 3) = ( 0.4953509 0.4953509 0.0000000 ) 4 O tau( 4) = ( 0.4953509 -0.0000000 0.4953509 ) 5 O tau( 5) = ( 0.0000000 0.4953509 0.4953509 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sn 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 0.1682309), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3364619), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5046928), wk = 0.0277778 k( 5) = ( 0.0000000 0.1682309 0.1682309), wk = 0.1111111 k( 6) = ( 0.0000000 0.1682309 0.3364619), wk = 0.2222222 k( 7) = ( 0.0000000 0.1682309 -0.5046928), wk = 0.1111111 k( 8) = ( 0.0000000 0.3364619 0.3364619), wk = 0.1111111 k( 9) = ( 0.0000000 0.3364619 -0.5046928), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5046928 -0.5046928), wk = 0.0277778 k( 11) = ( 0.1682309 0.1682309 0.1682309), wk = 0.0740741 k( 12) = ( 0.1682309 0.1682309 0.3364619), wk = 0.2222222 k( 13) = ( 0.1682309 0.1682309 -0.5046928), wk = 0.1111111 k( 14) = ( 0.1682309 0.3364619 0.3364619), wk = 0.2222222 k( 15) = ( 0.1682309 0.3364619 -0.5046928), wk = 0.2222222 k( 16) = ( 0.1682309 -0.5046928 -0.5046928), wk = 0.0555556 k( 17) = ( 0.3364619 0.3364619 0.3364619), wk = 0.0740741 k( 18) = ( 0.3364619 0.3364619 -0.5046928), wk = 0.1111111 k( 19) = ( 0.3364619 -0.5046928 -0.5046928), wk = 0.0555556 k( 20) = ( -0.5046928 -0.5046928 -0.5046928), 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.107113 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 506.3 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 = 8.2 negative rho (up, down): 1.107E-01 0.000E+00 total cpu time spent up to now is 514.8 secs total energy = -417.63340338 Ry Harris-Foulkes estimate = -419.53688480 Ry estimated scf accuracy < 2.25595633 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 3.0 negative rho (up, down): 1.122E-01 0.000E+00 total cpu time spent up to now is 522.4 secs total energy = -417.84596100 Ry Harris-Foulkes estimate = -419.10037690 Ry estimated scf accuracy < 2.52826242 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 2.5 negative rho (up, down): 1.138E-01 0.000E+00 total cpu time spent up to now is 529.9 secs total energy = -418.50804454 Ry Harris-Foulkes estimate = -418.61400838 Ry estimated scf accuracy < 0.26081472 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 537.2 secs total energy = -418.54514535 Ry Harris-Foulkes estimate = -418.54920667 Ry estimated scf accuracy < 0.00745111 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 544.8 secs total energy = -418.54721494 Ry Harris-Foulkes estimate = -418.54806673 Ry estimated scf accuracy < 0.00157411 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 2.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 552.3 secs total energy = -418.54760518 Ry Harris-Foulkes estimate = -418.54765282 Ry estimated scf accuracy < 0.00010524 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 559.7 secs total energy = -418.54762343 Ry Harris-Foulkes estimate = -418.54762357 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 4.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 567.5 secs total energy = -418.54762408 Ry Harris-Foulkes estimate = -418.54762416 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 574.9 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 582.4 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-13, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 589.9 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 7.0E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 597.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1732 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9352 -10.9352 -10.9352 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6240 13.6240 13.6240 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 3667 PWs) bands (ev): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8385 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5047 ( 3668 PWs) bands (ev): -50.1727 -19.2013 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9388 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 3671 PWs) bands (ev): -50.1729 -19.0785 -19.0774 -19.0347 -10.9570 -10.9528 -10.9395 -10.9369 -10.9364 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3365 ( 3658 PWs) bands (ev): -50.1727 -19.1597 -19.0751 -19.0320 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8514 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5047 ( 3632 PWs) bands (ev): -50.1725 -19.1996 -19.0737 -19.0307 -10.9506 -10.9481 -10.9416 -10.9364 -10.9362 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9405 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9656 7.1079 7.3993 8.5556 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5047 ( 3640 PWs) bands (ev): -50.1722 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9291 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5047-0.5047 ( 3628 PWs) bands (ev): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4405 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 3659 PWs) bands (ev): -50.1728 -19.0775 -19.0760 -19.0760 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5835 -6.5835 3.8026 6.4155 6.4155 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7022 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3365 ( 3655 PWs) bands (ev): -50.1725 -19.1581 -19.0740 -19.0733 -10.9486 -10.9460 -10.9430 -10.9406 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5047 ( 3658 PWs) bands (ev): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365 0.3365 ( 3658 PWs) bands (ev): -50.1722 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365-0.5047 ( 3638 PWs) bands (ev): -50.1721 -19.1945 -19.1533 -19.0694 -10.9590 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5047-0.5047 ( 3652 PWs) bands (ev): -50.1720 -19.1929 -19.1929 -19.0680 -10.9644 -10.9457 -10.9457 -10.9391 -10.9246 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9321 -10.9321 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5047 ( 3656 PWs) bands (ev): -50.1718 -19.1915 -19.1507 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9270 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5047-0.5047 ( 3636 PWs) bands (ev): -50.1717 -19.1899 -19.1899 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5047-0.5047-0.5047 ( 3648 PWs) bands (ev): -50.1715 -19.1885 -19.1885 -19.1885 -10.9561 -10.9561 -10.9561 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8831 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07309212 Ry hartree contribution = 72.86577401 Ry xc contribution = -144.06780115 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.13 0.00000086 0.00000000 0.00000000 0.13 0.00 0.00 0.00000000 0.00000086 0.00000000 0.00 0.13 0.00 0.00000000 0.00000000 0.00000086 0.00 0.00 0.13 kinetic stress (kbar) 21207.71 0.00 0.00 0.00 21207.71 0.00 0.00 0.00 21207.71 local stress (kbar) 6452.03 0.00 0.00 0.00 6452.03 0.00 0.00 0.00 6452.03 nonloc. stress (kbar) -840.21 0.00 0.00 0.00 -840.21 0.00 0.00 0.00 -840.21 hartree stress (kbar) 7678.05 -0.00 -0.00 -0.00 7678.05 -0.00 -0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 -0.00 -0.00 -0.00 -29530.25 -0.00 -0.00 -0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 0.00 0.00 -27214.83 0.00 0.00 0.00 -27214.83 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 22.57s CPU 22.88s WALL ( 2 calls) electrons : 379.86s CPU 385.67s WALL ( 4 calls) update_pot : 25.40s CPU 25.60s WALL ( 2 calls) forces : 53.62s CPU 53.99s WALL ( 4 calls) stress : 128.16s CPU 129.47s WALL ( 4 calls) Called by init_run: wfcinit : 0.73s CPU 0.80s WALL ( 2 calls) potinit : 3.00s CPU 3.03s WALL ( 2 calls) Called by electrons: c_bands : 44.26s CPU 44.99s WALL ( 50 calls) sum_band : 148.95s CPU 151.34s WALL ( 50 calls) v_of_rho : 10.90s CPU 11.51s WALL ( 54 calls) v_h : 0.67s CPU 0.73s WALL ( 54 calls) v_xc : 11.58s CPU 12.21s WALL ( 62 calls) newd : 187.15s CPU 189.20s WALL ( 54 calls) mix_rho : 1.73s CPU 1.75s WALL ( 50 calls) Called by c_bands: init_us_2 : 1.27s CPU 1.33s WALL ( 330 calls) cegterg : 38.75s CPU 39.34s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 150 calls) addusdens : 135.87s CPU 138.12s WALL ( 50 calls) Called by *egterg: h_psi : 31.81s CPU 31.91s WALL ( 541 calls) s_psi : 1.80s CPU 1.82s WALL ( 541 calls) g_psi : 0.26s CPU 0.26s WALL ( 385 calls) cdiaghg : 0.62s CPU 0.66s WALL ( 529 calls) cegterg:over : 1.57s CPU 1.57s WALL ( 385 calls) cegterg:upda : 1.23s CPU 1.21s WALL ( 385 calls) cegterg:last : 0.61s CPU 0.61s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 27.98s CPU 28.14s WALL ( 541 calls) h_psi:vnl : 3.62s CPU 3.59s WALL ( 541 calls) add_vuspsi : 1.89s CPU 1.86s WALL ( 541 calls) General routines calbec : 2.44s CPU 2.44s WALL ( 715 calls) fft : 7.04s CPU 7.30s WALL ( 950 calls) ffts : 0.19s CPU 0.15s WALL ( 104 calls) fftw : 27.29s CPU 27.60s WALL ( 24666 calls) interpolate : 1.16s CPU 1.22s WALL ( 104 calls) Parallel routines fft_scatter : 5.09s CPU 5.15s WALL ( 25720 calls) PWSCF : 10m17.31s CPU 10m27.20s WALL This run was terminated on: 18:57:34 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915683 resources: utime ~4960s, stime ~45s, Rss ~283680, inblocks ~267193, outblocks ~193029 ; . 9 0/data-file.xml 7fe50ebf1c7843c38140d125a2bad4e8 6765a5761b12426bd9a7b1fc53f9adb247680ebc ? output ;
T T F F None free 7.821980355180059E+000 7.821980355180059E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252884145E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252884145E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252884145E+000 1.009385567546281E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009385567546281E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009385567546281E+000 5 3 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 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 34 26 4.400000000000000E+001 3.941570192765094E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.682309279243802E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.364618558487604E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.046927837731406E-001 2.777777777777777E-002 0.000000000000000E+000 1.682309279243802E-001 1.682309279243802E-001 1.111111111111111E-001 0.000000000000000E+000 1.682309279243802E-001 3.364618558487604E-001 2.222222222222222E-001 0.000000000000000E+000 1.682309279243802E-001 -5.046927837731406E-001 1.111111111111111E-001 0.000000000000000E+000 3.364618558487604E-001 3.364618558487604E-001 1.111111111111111E-001 0.000000000000000E+000 3.364618558487604E-001 -5.046927837731406E-001 1.111111111111111E-001 0.000000000000000E+000 -5.046927837731406E-001 -5.046927837731406E-001 2.777777777777777E-002 1.682309279243802E-001 1.682309279243802E-001 1.682309279243802E-001 7.407407407407406E-002 1.682309279243802E-001 1.682309279243802E-001 3.364618558487604E-001 2.222222222222222E-001 1.682309279243802E-001 1.682309279243802E-001 -5.046927837731406E-001 1.111111111111111E-001 1.682309279243802E-001 3.364618558487604E-001 3.364618558487604E-001 2.222222222222222E-001 1.682309279243802E-001 3.364618558487604E-001 -5.046927837731406E-001 2.222222222222222E-001 1.682309279243802E-001 -5.046927837731406E-001 -5.046927837731406E-001 5.555555555555554E-002 3.364618558487604E-001 3.364618558487604E-001 3.364618558487604E-001 7.407407407407406E-002 3.364618558487604E-001 3.364618558487604E-001 -5.046927837731406E-001 1.111111111111111E-001 3.364618558487604E-001 -5.046927837731406E-001 -5.046927837731406E-001 5.555555555555554E-002 -5.046927837731406E-001 -5.046927837731406E-001 -5.046927837731406E-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 2c03db4741a7ce4d0803c8b3e4531f5d b9a72e723894277a1f238c301ab439c9f2c74c3c ? 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/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "0702656e-3d15-4565-abbd-d3c2d9614c67"}' . 13 1/.aiida/job_tmpl.json 36bbef4247c79241fc7b707311a2c413 cc4435fde7b4d102445c70762a63313c7f9bd114 ? 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-35222", "stdin_name": null}' . 14 1/_aiidasubmit.sh 12cd1430fe50d8e70f83b7658be064f2 30bfa49652a19482be04dc5257bd718e2b202f48 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35222" #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 ef408304e3cff95f02b8857a27bf4fb9 c970b3d842f565beeccc75ba3dcba3ab868a8f6d ? 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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sn 0.0000000000 0.0000000000 0.0000000000 Hf 2.0503630442 2.0503630442 2.0503630442 O 2.0503630442 2.0503630442 0.0000000000 O 2.0503630442 -0.0000000000 2.0503630442 O 0.0000000000 2.0503630442 2.0503630442 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out 64a3263ed7d4fc2e80f6986d118d1869 249d29ae74b47b6a9a86a8a7d66aa46ae6c8472a ? 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) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.107113 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.5 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 = 2.1 negative rho (up, down): 1.112E-01 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -417.65372453 Ry Harris-Foulkes estimate = -419.53308066 Ry estimated scf accuracy < 2.22844452 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 3.0 negative rho (up, down): 1.125E-01 0.000E+00 total cpu time spent up to now is 31.6 secs total energy = -417.86350592 Ry Harris-Foulkes estimate = -419.08769544 Ry estimated scf accuracy < 2.46103071 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 2.5 negative rho (up, down): 1.139E-01 0.000E+00 total cpu time spent up to now is 39.1 secs total energy = -418.50903916 Ry Harris-Foulkes estimate = -418.61254223 Ry estimated scf accuracy < 0.25309574 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 2.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 46.5 secs total energy = -418.54529541 Ry Harris-Foulkes estimate = -418.54917093 Ry estimated scf accuracy < 0.00712783 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.7 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 54.1 secs total energy = -418.54726624 Ry Harris-Foulkes estimate = -418.54799198 Ry estimated scf accuracy < 0.00130461 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 61.7 secs total energy = -418.54760301 Ry Harris-Foulkes estimate = -418.54765647 Ry estimated scf accuracy < 0.00011654 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 69.1 secs total energy = -418.54762361 Ry Harris-Foulkes estimate = -418.54762360 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 76.8 secs total energy = -418.54762410 Ry Harris-Foulkes estimate = -418.54762413 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 84.3 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-12, avg # of iterations = 2.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 91.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1732 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6240 13.6240 13.6240 15.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2653 6.6518 6.6518 6.8385 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.2013 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0785 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1597 -19.0751 -19.0320 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8514 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1996 -19.0737 -19.0307 -10.9506 -10.9481 -10.9416 -10.9364 -10.9362 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9405 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9656 7.1079 7.3993 8.5557 8.9951 9.1000 13.0595 13.8940 13.9661 15.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4405 8.5655 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0775 -19.0760 -19.0760 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2035 14.7022 14.7025 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1581 -19.0740 -19.0733 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1554 -19.1544 -19.0708 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1945 -19.1533 -19.0694 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5044 8.0136 8.4170 8.4390 9.1506 13.3200 13.4163 14.5036 15.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1928 -19.1928 -19.0680 -10.9644 -10.9457 -10.9457 -10.9391 -10.9246 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1718 -19.1915 -19.1507 -19.1501 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9262 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8951 16.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1899 -19.1899 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1715 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8831 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07308635 Ry hartree contribution = 72.86576763 Ry xc contribution = -144.06780053 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000084 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000084 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000084 0.00 0.00 0.12 kinetic stress (kbar) 21207.72 0.00 0.00 0.00 21207.72 0.00 0.00 0.00 21207.72 local stress (kbar) 6452.03 -0.00 -0.00 -0.00 6452.03 0.00 -0.00 0.00 6452.03 nonloc. stress (kbar) -840.22 0.00 0.00 0.00 -840.22 0.00 0.00 0.00 -840.22 hartree stress (kbar) 7678.05 0.00 0.00 0.00 7678.05 -0.00 0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 0.00 0.00 0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 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 = -418.5476241084 Ry Begin final coordinates new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 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) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.107113 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 149.6 secs per-process dynamical memory: 104.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.1 negative rho (up, down): 1.107E-01 0.000E+00 total cpu time spent up to now is 158.1 secs total energy = -417.63340446 Ry Harris-Foulkes estimate = -419.53688483 Ry estimated scf accuracy < 2.25595594 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 3.0 negative rho (up, down): 1.122E-01 0.000E+00 total cpu time spent up to now is 165.7 secs total energy = -417.84595716 Ry Harris-Foulkes estimate = -419.10037951 Ry estimated scf accuracy < 2.52828123 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 2.5 negative rho (up, down): 1.138E-01 0.000E+00 total cpu time spent up to now is 173.1 secs total energy = -418.50804465 Ry Harris-Foulkes estimate = -418.61400765 Ry estimated scf accuracy < 0.26081277 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 180.4 secs total energy = -418.54514531 Ry Harris-Foulkes estimate = -418.54920668 Ry estimated scf accuracy < 0.00745114 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 188.0 secs total energy = -418.54721491 Ry Harris-Foulkes estimate = -418.54806678 Ry estimated scf accuracy < 0.00157428 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 2.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 195.5 secs total energy = -418.54760518 Ry Harris-Foulkes estimate = -418.54765282 Ry estimated scf accuracy < 0.00010524 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 202.8 secs total energy = -418.54762343 Ry Harris-Foulkes estimate = -418.54762357 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 4.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 210.5 secs total energy = -418.54762408 Ry Harris-Foulkes estimate = -418.54762416 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 218.0 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 225.5 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-13, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 232.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1732 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6240 13.6240 13.6240 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2013 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0785 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1597 -19.0751 -19.0320 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1996 -19.0737 -19.0307 -10.9506 -10.9481 -10.9416 -10.9364 -10.9362 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9405 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9655 7.1079 7.3993 8.5556 8.9951 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0775 -19.0760 -19.0760 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7022 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1581 -19.0740 -19.0733 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2140 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9184 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1945 -19.1533 -19.0694 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0680 -10.9644 -10.9457 -10.9457 -10.9391 -10.9246 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1718 -19.1915 -19.1507 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9270 -6.2663 -6.1107 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1899 -19.1899 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1715 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 7.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07309884 Ry hartree contribution = 72.86578290 Ry xc contribution = -144.06780332 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.13 0.00000086 0.00000000 0.00000000 0.13 0.00 0.00 0.00000000 0.00000086 0.00000000 0.00 0.13 0.00 0.00000000 0.00000000 0.00000086 0.00 0.00 0.13 kinetic stress (kbar) 21207.71 0.00 0.00 0.00 21207.71 0.00 0.00 0.00 21207.71 local stress (kbar) 6452.03 -0.00 -0.00 -0.00 6452.03 0.00 -0.00 0.00 6452.03 nonloc. stress (kbar) -840.22 0.00 0.00 0.00 -840.22 0.00 0.00 0.00 -840.22 hartree stress (kbar) 7678.05 0.00 0.00 0.00 7678.05 -0.00 0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 0.00 0.00 0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 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 : 21.99s CPU 22.22s WALL ( 2 calls) electrons : 156.63s CPU 158.74s WALL ( 2 calls) forces : 21.71s CPU 21.87s WALL ( 2 calls) stress : 56.50s CPU 57.18s WALL ( 2 calls) Called by init_run: wfcinit : 0.81s CPU 0.82s WALL ( 2 calls) potinit : 2.76s CPU 2.81s WALL ( 2 calls) Called by electrons: c_bands : 19.67s CPU 19.88s WALL ( 21 calls) sum_band : 60.64s CPU 61.53s WALL ( 21 calls) v_of_rho : 4.72s CPU 4.88s WALL ( 23 calls) v_h : 0.29s CPU 0.32s WALL ( 23 calls) v_xc : 5.15s CPU 5.30s WALL ( 27 calls) newd : 77.34s CPU 78.21s WALL ( 23 calls) mix_rho : 0.70s CPU 0.70s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.59s WALL ( 144 calls) cegterg : 17.26s CPU 17.40s WALL ( 63 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 63 calls) addusdens : 54.98s CPU 55.80s WALL ( 21 calls) Called by *egterg: h_psi : 14.39s CPU 14.48s WALL ( 245 calls) s_psi : 0.82s CPU 0.84s WALL ( 245 calls) g_psi : 0.11s CPU 0.12s WALL ( 176 calls) cdiaghg : 0.34s CPU 0.32s WALL ( 239 calls) cegterg:over : 0.76s CPU 0.74s WALL ( 176 calls) cegterg:upda : 0.59s CPU 0.58s WALL ( 176 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 66 calls) Called by h_psi: h_psi:vloc : 12.68s CPU 12.76s WALL ( 245 calls) h_psi:vnl : 1.63s CPU 1.64s WALL ( 245 calls) add_vuspsi : 0.86s CPU 0.85s WALL ( 245 calls) General routines calbec : 1.08s CPU 1.10s WALL ( 320 calls) fft : 3.04s CPU 3.07s WALL ( 410 calls) ffts : 0.08s CPU 0.07s WALL ( 44 calls) fftw : 12.44s CPU 12.32s WALL ( 11130 calls) interpolate : 0.48s CPU 0.48s WALL ( 44 calls) Parallel routines fft_scatter : 2.14s CPU 2.22s WALL ( 11584 calls) PWSCF : 4m17.33s CPU 4m23.39s WALL This run was terminated on: 19: 5:52 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915884 resources: utime ~2080s, stime ~19s, Rss ~286632, inblocks ~220840, outblocks ~159657 ; . 19 1/data-file.xml 6120596c9f53c420d0b9d4527313db0d 20c21a83a9fd91cb3d7e80af60acf99e89d89ad1 ? output ;
T T F F None free 7.749249252866430E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+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 Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 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 34 26 4.400000000000000E+001 3.941570225712517E-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 1862f72d3f62ebd8cacc7e1f99bf64b6 00e303e4e48f9fc50db2b68e0e1a1a2ac5940d69 ? 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/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "e5d59a9c-ad11-4289-b3a0-adf31c66c563"}' . 23 2/.aiida/job_tmpl.json ac6bc1be092adce2720c3c8e2125059b ef83a481002b53cc97fc9f5195f6071ec8a66704 ? 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-35483", "stdin_name": null}' . 24 2/_aiidasubmit.sh 9e1781cc77db2f2da6d2070f1d58e15a 551cb4e8df501807c1bec6cda81b36977f95f967 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35483" #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 e2692800887321adca9d073a9bec487b 652028abdf701466b60205a9e8ef90b2f85804ea ? 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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sn 0.0000000000 0.0000000000 0.0000000000 Hf 2.0503630442 2.0503630442 2.0503630442 O 2.0503630442 2.0503630442 0.0000000000 O 2.0503630442 0.0000000000 2.0503630442 O 0.0000000000 2.0503630442 2.0503630442 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out 3adc9bf751f6500ee0876c80057d34e3 2456ffcf5898172d0f47ffee319f535e2942bf31 ? 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 : 0.2062 (alat units) 1.5983 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.5983 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.2603 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sn 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.080343 Check: negative starting charge=(component2): -0.026771 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 8.622E-02 2.873E-02 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 17.6 secs per-process dynamical memory: 112.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 6.508E-02 4.625E-02 Magnetic moment per site: atom: 1 charge: 11.4619 magn: 0.3074 constr: 0.0000 atom: 2 charge: 7.4714 magn: 1.2231 constr: 0.0000 atom: 3 charge: 5.7928 magn: 1.0066 constr: 0.0000 atom: 4 charge: 5.7928 magn: 1.0066 constr: 0.0000 atom: 5 charge: 5.7928 magn: 1.0066 constr: 0.0000 total cpu time spent up to now is 28.0 secs total energy = -417.60406123 Ry Harris-Foulkes estimate = -418.24087832 Ry estimated scf accuracy < 2.94139045 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.73 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-03, avg # of iterations = 2.4 negative rho (up, down): 6.220E-02 5.065E-02 Magnetic moment per site: atom: 1 charge: 11.7326 magn: 0.1502 constr: 0.0000 atom: 2 charge: 7.5882 magn: 0.7287 constr: 0.0000 atom: 3 charge: 5.4510 magn: 0.7093 constr: 0.0000 atom: 4 charge: 5.4510 magn: 0.7093 constr: 0.0000 atom: 5 charge: 5.4510 magn: 0.7093 constr: 0.0000 total cpu time spent up to now is 38.4 secs total energy = -417.83040479 Ry Harris-Foulkes estimate = -418.82789196 Ry estimated scf accuracy < 1.95826507 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 1.20 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 2.5 negative rho (up, down): 5.947E-02 5.494E-02 Magnetic moment per site: atom: 1 charge: 11.6341 magn: 0.0213 constr: 0.0000 atom: 2 charge: 7.5327 magn: 0.2458 constr: 0.0000 atom: 3 charge: 5.5913 magn: 0.3536 constr: 0.0000 atom: 4 charge: 5.5913 magn: 0.3536 constr: 0.0000 atom: 5 charge: 5.5913 magn: 0.3536 constr: 0.0000 total cpu time spent up to now is 48.7 secs total energy = -418.45685427 Ry Harris-Foulkes estimate = -418.61417583 Ry estimated scf accuracy < 0.53549138 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.0 negative rho (up, down): 5.767E-02 5.785E-02 Magnetic moment per site: atom: 1 charge: 11.5439 magn: -0.0443 constr: 0.0000 atom: 2 charge: 7.5005 magn: -0.0498 constr: 0.0000 atom: 3 charge: 5.6123 magn: 0.0690 constr: 0.0000 atom: 4 charge: 5.6123 magn: 0.0690 constr: 0.0000 atom: 5 charge: 5.6123 magn: 0.0690 constr: 0.0000 total cpu time spent up to now is 58.9 secs total energy = -418.54096472 Ry Harris-Foulkes estimate = -418.53580927 Ry estimated scf accuracy < 0.01911589 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.47 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 3.9 negative rho (up, down): 5.770E-02 5.783E-02 Magnetic moment per site: atom: 1 charge: 11.5535 magn: -0.0190 constr: 0.0000 atom: 2 charge: 7.5079 magn: -0.0243 constr: 0.0000 atom: 3 charge: 5.6071 magn: 0.0285 constr: 0.0000 atom: 4 charge: 5.6071 magn: 0.0285 constr: 0.0000 atom: 5 charge: 5.6071 magn: 0.0285 constr: 0.0000 total cpu time spent up to now is 69.6 secs total energy = -418.54708209 Ry Harris-Foulkes estimate = -418.54670483 Ry estimated scf accuracy < 0.00128726 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.8 negative rho (up, down): 5.773E-02 5.773E-02 Magnetic moment per site: atom: 1 charge: 11.5565 magn: -0.0009 constr: 0.0000 atom: 2 charge: 7.5107 magn: -0.0034 constr: 0.0000 atom: 3 charge: 5.6063 magn: 0.0038 constr: 0.0000 atom: 4 charge: 5.6063 magn: 0.0038 constr: 0.0000 atom: 5 charge: 5.6063 magn: 0.0038 constr: 0.0000 total cpu time spent up to now is 80.0 secs total energy = -418.54752513 Ry Harris-Foulkes estimate = -418.54739689 Ry estimated scf accuracy < 0.00009110 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 3.5 negative rho (up, down): 5.772E-02 5.773E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: -0.0004 constr: 0.0000 atom: 2 charge: 7.5091 magn: -0.0018 constr: 0.0000 atom: 3 charge: 5.6067 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6067 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6067 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 90.6 secs total energy = -418.54762061 Ry Harris-Foulkes estimate = -418.54762137 Ry estimated scf accuracy < 0.00000613 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.9 negative rho (up, down): 5.773E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0002 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.6066 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 101.1 secs total energy = -418.54762373 Ry Harris-Foulkes estimate = -418.54762419 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.5 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6065 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6065 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6065 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 111.5 secs total energy = -418.54762410 Ry Harris-Foulkes estimate = -418.54762410 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.6 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 122.2 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 2.5 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 132.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0751 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9416 -10.9364 -10.9361 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9354 6.8984 6.9655 7.1079 7.3993 8.5556 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7022 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2140 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1507 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1107 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8385 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3841 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5882 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5012 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0751 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8028 7.2188 7.6439 7.9800 8.5080 8.7367 9.2306 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9416 -10.9364 -10.9361 -7.1824 -6.6502 -5.9742 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1765 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9656 7.1079 7.3993 8.5557 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4405 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5835 -6.5835 3.8026 6.4155 6.4155 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7024 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6447 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9930 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 3.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07309318 Ry hartree contribution = 72.86577491 Ry xc contribution = -144.06780098 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 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): 5.772E-02 5.772E-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): 5.772E-02 5.772E-02 total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000081 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000081 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000081 0.00 0.00 0.12 kinetic stress (kbar) 21207.71 0.00 0.00 0.00 21207.71 0.00 0.00 0.00 21207.71 local stress (kbar) 6452.03 0.00 0.00 0.00 6452.03 -0.00 0.00 -0.00 6452.03 nonloc. stress (kbar) -840.23 0.00 0.00 0.00 -840.23 0.00 0.00 0.00 -840.23 hartree stress (kbar) 7678.05 0.00 -0.00 0.00 7678.05 -0.00 -0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 0.00 -0.00 0.00 22247.62 corecor stress (kbar) -29530.25 0.00 0.00 -0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 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 = -418.5476241084 Ry Begin final coordinates new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 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) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sn 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.080343 Check: negative starting charge=(component2): -0.026771 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 8.622E-02 2.873E-02 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 208.9 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 = 8.6 negative rho (up, down): 6.477E-02 4.606E-02 Magnetic moment per site: atom: 1 charge: 11.4630 magn: 0.3077 constr: 0.0000 atom: 2 charge: 7.4593 magn: 1.2255 constr: 0.0000 atom: 3 charge: 5.7938 magn: 1.0024 constr: 0.0000 atom: 4 charge: 5.7938 magn: 1.0024 constr: 0.0000 atom: 5 charge: 5.7938 magn: 1.0024 constr: 0.0000 total cpu time spent up to now is 221.3 secs total energy = -417.58918067 Ry Harris-Foulkes estimate = -418.24520100 Ry estimated scf accuracy < 2.96558822 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.70 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 2.5 negative rho (up, down): 6.208E-02 5.056E-02 Magnetic moment per site: atom: 1 charge: 11.7315 magn: 0.1516 constr: 0.0000 atom: 2 charge: 7.5883 magn: 0.7330 constr: 0.0000 atom: 3 charge: 5.4494 magn: 0.7077 constr: 0.0000 atom: 4 charge: 5.4494 magn: 0.7077 constr: 0.0000 atom: 5 charge: 5.4494 magn: 0.7077 constr: 0.0000 total cpu time spent up to now is 231.8 secs total energy = -417.81783276 Ry Harris-Foulkes estimate = -418.83613473 Ry estimated scf accuracy < 1.99951251 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 1.20 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 2.5 negative rho (up, down): 5.947E-02 5.491E-02 Magnetic moment per site: atom: 1 charge: 11.6338 magn: 0.0230 constr: 0.0000 atom: 2 charge: 7.5345 magn: 0.2521 constr: 0.0000 atom: 3 charge: 5.5905 magn: 0.3546 constr: 0.0000 atom: 4 charge: 5.5905 magn: 0.3546 constr: 0.0000 atom: 5 charge: 5.5905 magn: 0.3546 constr: 0.0000 total cpu time spent up to now is 242.1 secs total energy = -418.45548329 Ry Harris-Foulkes estimate = -418.61597534 Ry estimated scf accuracy < 0.54492523 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.72 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 2.0 negative rho (up, down): 5.769E-02 5.790E-02 Magnetic moment per site: atom: 1 charge: 11.5436 magn: -0.0448 constr: 0.0000 atom: 2 charge: 7.4990 magn: -0.0516 constr: 0.0000 atom: 3 charge: 5.6130 magn: 0.0660 constr: 0.0000 atom: 4 charge: 5.6130 magn: 0.0660 constr: 0.0000 atom: 5 charge: 5.6130 magn: 0.0660 constr: 0.0000 total cpu time spent up to now is 252.3 secs total energy = -418.54071216 Ry Harris-Foulkes estimate = -418.53547651 Ry estimated scf accuracy < 0.01941752 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 3.6 negative rho (up, down): 5.771E-02 5.783E-02 Magnetic moment per site: atom: 1 charge: 11.5535 magn: -0.0180 constr: 0.0000 atom: 2 charge: 7.5087 magn: -0.0225 constr: 0.0000 atom: 3 charge: 5.6068 magn: 0.0277 constr: 0.0000 atom: 4 charge: 5.6068 magn: 0.0277 constr: 0.0000 atom: 5 charge: 5.6068 magn: 0.0277 constr: 0.0000 total cpu time spent up to now is 263.0 secs total energy = -418.54705838 Ry Harris-Foulkes estimate = -418.54678692 Ry estimated scf accuracy < 0.00144276 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 2.7 negative rho (up, down): 5.772E-02 5.773E-02 Magnetic moment per site: atom: 1 charge: 11.5564 magn: -0.0015 constr: 0.0000 atom: 2 charge: 7.5101 magn: -0.0039 constr: 0.0000 atom: 3 charge: 5.6064 magn: 0.0033 constr: 0.0000 atom: 4 charge: 5.6064 magn: 0.0033 constr: 0.0000 atom: 5 charge: 5.6064 magn: 0.0033 constr: 0.0000 total cpu time spent up to now is 273.4 secs total energy = -418.54753717 Ry Harris-Foulkes estimate = -418.54741227 Ry estimated scf accuracy < 0.00008610 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.3 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5093 magn: -0.0008 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 283.9 secs total energy = -418.54762154 Ry Harris-Foulkes estimate = -418.54762017 Ry estimated scf accuracy < 0.00000256 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-09, avg # of iterations = 3.0 negative rho (up, down): 5.773E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.5097 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.6065 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6065 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6065 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 294.5 secs total energy = -418.54762392 Ry Harris-Foulkes estimate = -418.54762420 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.9 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 305.0 secs total energy = -418.54762410 Ry Harris-Foulkes estimate = -418.54762412 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 2.5 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 315.3 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 3.3 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 325.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0361 -19.0361 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.1614 -19.0335 -19.0335 -10.9561 -10.9447 -10.9398 -10.9398 -10.9346 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0322 -19.0322 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1674 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0775 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0752 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9415 -10.9364 -10.9361 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1765 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1664 3.1884 5.8011 5.9354 6.8984 6.9655 7.1079 7.3993 8.5556 8.9951 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1944 -19.1944 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5603 7.5603 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7023 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2140 3.4699 5.8538 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1980 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9184 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1555 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0466 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1107 -5.8987 3.5813 4.9773 5.1681 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4204 5.4204 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0361 -19.0361 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6571 14.1298 14.1298 14.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.1614 -19.0335 -19.0335 -10.9561 -10.9447 -10.9398 -10.9398 -10.9346 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0322 -19.0322 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0775 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5012 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0752 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8028 7.2188 7.6439 7.9800 8.5080 8.7367 9.2306 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9415 -10.9364 -10.9361 -7.1824 -6.6502 -5.9742 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1765 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9354 6.8984 6.9656 7.1079 7.3993 8.5556 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1944 -19.1944 -19.0266 -10.9676 -10.9442 -10.9422 -10.9422 -10.9247 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5835 -6.5835 3.8026 6.4155 6.4155 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7023 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8538 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0109 14.7229 14.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1980 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6447 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1555 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1681 5.1967 5.9261 6.0712 7.0323 8.9930 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4204 5.4204 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07310376 Ry hartree contribution = 72.86578841 Ry xc contribution = -144.06780390 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 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): 5.772E-02 5.772E-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): 5.772E-02 5.772E-02 total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000080 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000080 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000080 0.00 0.00 0.12 kinetic stress (kbar) 21207.72 0.00 0.00 0.00 21207.72 0.00 0.00 0.00 21207.72 local stress (kbar) 6452.03 -0.00 -0.00 -0.00 6452.03 -0.00 -0.00 -0.00 6452.03 nonloc. stress (kbar) -840.23 0.00 0.00 0.00 -840.23 0.00 0.00 0.00 -840.23 hartree stress (kbar) 7678.05 0.00 0.00 0.00 7678.05 -0.00 0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 -0.00 0.00 -0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 24.69s CPU 24.98s WALL ( 2 calls) electrons : 229.54s CPU 231.93s WALL ( 2 calls) forces : 31.37s CPU 31.59s WALL ( 2 calls) stress : 83.03s CPU 83.83s WALL ( 2 calls) Called by init_run: wfcinit : 1.34s CPU 1.37s WALL ( 2 calls) potinit : 3.47s CPU 3.52s WALL ( 2 calls) Called by electrons: c_bands : 36.92s CPU 37.21s WALL ( 22 calls) sum_band : 93.03s CPU 93.95s WALL ( 22 calls) v_of_rho : 11.55s CPU 11.68s WALL ( 24 calls) v_h : 0.38s CPU 0.39s WALL ( 24 calls) v_xc : 12.82s CPU 12.98s WALL ( 28 calls) newd : 93.51s CPU 94.49s WALL ( 24 calls) mix_rho : 1.55s CPU 1.56s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.05s WALL ( 250 calls) cegterg : 30.91s CPU 31.09s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 110 calls) addusdens : 83.28s CPU 84.17s WALL ( 22 calls) Called by *egterg: h_psi : 25.66s CPU 25.80s WALL ( 430 calls) s_psi : 1.50s CPU 1.49s WALL ( 430 calls) g_psi : 0.24s CPU 0.20s WALL ( 310 calls) cdiaghg : 0.60s CPU 0.56s WALL ( 420 calls) cegterg:over : 1.22s CPU 1.27s WALL ( 310 calls) cegterg:upda : 0.97s CPU 0.99s WALL ( 310 calls) cegterg:last : 0.46s CPU 0.48s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 22.69s CPU 22.78s WALL ( 430 calls) h_psi:vnl : 2.85s CPU 2.86s WALL ( 430 calls) add_vuspsi : 1.53s CPU 1.48s WALL ( 430 calls) General routines calbec : 1.84s CPU 1.91s WALL ( 560 calls) fft : 6.18s CPU 6.27s WALL ( 812 calls) ffts : 0.15s CPU 0.15s WALL ( 92 calls) fftw : 21.32s CPU 21.39s WALL ( 19152 calls) interpolate : 1.18s CPU 1.18s WALL ( 92 calls) Parallel routines fft_scatter : 4.17s CPU 4.25s WALL ( 20056 calls) PWSCF : 6m 9.36s CPU 6m15.88s WALL This run was terminated on: 19:15:14 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915962 resources: utime ~2980s, stime ~18s, Rss ~289392, inblocks ~252445, outblocks ~237630 ; . 29 2/data-file.xml 08fde2c1f65e80b50dfd377565bca2aa f6760116ca7cd5013d6371acfd11fba3f4aca302 ? output ;
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t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0"}, {"symmetry_number": 48= , "t_rev": "0"}, {"symmetry_number": 49, "t_rev": "0"}, {"symmetry_number":= 50, "t_rev": "0"}, {"symmetry_number": 51, "t_rev": "0"}, {"symmetry_numbe= r": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_nu= mber": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}], "energy_s= mearing": -2.72113834506e-07, "number_of_spin_components": 2, "energy_xc": = -1960.14212740437, "energy_ewald_units": "eV", "number_of_species": 3, "ene= rgy_smearing_units": "eV", "warnings": [], "lda_plus_u_calculation": false,= "volume": 68.9576231179637, "stress": [[0.0117684043214876, 0.0, 0.0], [0.= 0, 0.0117684043214876, 0.0], [0.0, 0.0, 0.0117684043214876]], "creator_name= ": "pwscf", "energy_accuracy": 8.571585786939e-10, "number_of_atomic_wfc": = 34, "creator_version": "5.1", "stress_units": "GPascal", "energy_one_electr= on": -1211.90119077422, "total_force_units": "ev / angstrom", "number_of_k_= points": 20, "energy_units": "eV", "energy_xc_units": "eV"}, "1313": {"arra= y|kpoints": [20, 3], "array|weights": [20], "pbc3": true, "pbc2": true, "pb= c1": true, "cell": [[4.1007260883, 0.0, 0.0], [0.0, 4.1007260883, 0.0], [0.= 0, 0.0, 4.1007260883]]}, "1312": {"kinds": [{"symbols": ["Sn"], "weights": = [1.0], "mass": 118.71, "name": "Sn"}, {"symbols": ["Hf"], "mass": 178.49, "= weights": [1.0], "name": "Hf"}, {"symbols": ["O"], "mass": 15.9994, "weight= s": [1.0], "name": "O"}], "pbc3": true, "pbc2": true, "pbc1": true, "sites"= : [{"position": [0.0, 0.0, 0.0], "kind_name": "Sn"}, {"position": [2.050363= 0442, 2.0503630442, 2.0503630442], "kind_name": "Hf"}, {"position": [2.0503= 630442, 2.0503630442, 0.0], "kind_name": "O"}, {"position": [2.0503630442, = 0.0, 2.0503630442], "kind_name": "O"}, {"position": [0.0, 2.0503630442, 2.0= 503630442], "kind_name": "O"}], "cell": [[4.1007260883, 0.0, 0.0], [0.0, 4.= 1007260883, 0.0], [0.0, 0.0, 4.1007260883]]}, "4316": {"retrieve_list": ["a= iida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_sch= eduler-stderr.txt"], "last_jobinfo": "{\"job_id\": \"460089\", \"wallclock_= time_seconds\": 250, \"title\": \"aiida-35222\", \"num_machines\": 1, \"job= _state\": \"RUNNING\", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"a= llocated_machines_raw\": \"nid02635\", \"submission_time\": {\"date\": \"20= 14-10-27T19:01:24.000000\", \"timezone\": null}, \"job_owner\": \"mounet\",= \"detailedJobinfo\": \"Detailed jobinfo obtained with command 'sacct --for= mat=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Co= mment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,= Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,Ma= xVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Prior= ity,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit= ,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs= =3D460089'\\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||00:35:52|2152|0:0|00:04:29|19:01:09|19:05:53|= 0:0|31143|ch3|460089|aiida-35222||||||||||8|1|nid02635||36541|normal|1|8|00= :00:15|00:02:00|120|19:01:24|COMPLETED|19:01:09|00:00:00|00:00.196|00:30:00= |00:01.604|22892|mounet|00:01.408|\\n1|ch3|1134|00:00:00|0|8528K|77072K|dai= nt||00:04:29|269||00:04:29|19:01:24|19:05:53|0:0|||460089.batch|batch|99088= K|nid02635|0|246216K|nid02635|0|00:00:00|nid02635|0|1|1|nid02635|1||||1|INV= ALID|INVALID||19:01:24|COMPLETED|19:01:24|00:00:00|00:00.196||00:01.604|||0= 0:01.408|\\n\\nstderr:\\n\\n\", \"raw_data\": [\"460089\", \"R\", \"None\",= \"daint02\", \"mounet\", \"1\", \"8\", \"nid02635\", \"normal\", \"30:00\"= , \"4:10\", \"2014-10-27T19:01:24\", \"aiida-35222\"], \"annotation\": \"No= ne\", \"requested_wallclock_time_seconds\": 1800}", "job_id": "460089", "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/07/02/656e-3d15-4565-abbd-d3c2d9614c67", "state"= : "FINISHED", "linkname_retrieved": "retrieved", "custom_scheduler_commands= ": "#SBATCH --account=3Dch3", "retrieve_singlefile_list": [], "scheduler_la= stchecktime": "2014-10-27T18:06:31.095078"}, "897": {"element": "Sn", "md5"= : "e841dd51a5be7d8e1b7434cd66fd9901", "filename": "sn_pbesol_v1.uspp.F.UPF"= }, "4187": {"element": "O", "md5": "501638753501ef6325af9037351f7734", "fil= ename": "o_pbesol_v1.2.uspp.F.UPF"}, "1599": {"remote_path": "/scratch/dain= t/mounet/aiida_run/94/34/ec4d-78ce-4988-805f-b634142568ca"}, "4078": {"arra= y|energy_accuracy": [2], "array|energy_xc": [2], "array|lattice_vectors_rel= ax": [1, 3, 3], "array|energy_threshold": [2], "array|energy_one_electron":= [2], "array|energy_smearing": [2], "array|atomic_positions_relax": [1, 5, = 3], "array|fermi_energy": [2], "array|atomic_species_name": [5], "array|for= ces": [2, 5, 3], "array|scf_iterations": [2], "array|energy_ewald": [2], "a= rray|stress": [2, 3, 3], "array|energy_hartree": [2], "array|energy": [2], = "array|total_force": [2]}, "1641": {"retrieve_list": ["aiida.out", "./out/a= iida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"]= , "last_jobinfo": "{\"job_id\": \"460109\", \"wallclock_time_seconds\": 374= , \"title\": \"aiida-35483\", \"num_machines\": 1, \"job_state\": \"RUNNING= \", \"queue_name\": \"normal\", \"num_mpiprocs\": 8, \"allocated_machines_r= aw\": \"nid02870\", \"submission_time\": {\"date\": \"2014-10-27T19:08:53.0= 00000\", \"timezone\": null}, \"job_owner\": \"mounet\", \"detailedJobinfo\= ": \"Detailed jobinfo obtained with command 'sacct --format=3DAllocCPUS,Acc= ount,AssocID,AveCPU,AvePages,AveRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTi= meRAW,DerivedExitCode,Elapsed,Eligible,End,ExitCode,GID,Group,JobID,JobName= ,MaxRSS,MaxRSSNode,MaxRSSTask,MaxVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,= MinCPUNode,MinCPUTask,NCPUS,NNodes,NodeList,NTasks,Priority,Partition,QOSRA= W,ReqCPUS,Reserved,ResvCPU,ResvCPURAW,Start,State,Submit,Suspended,SystemCP= U,Timelimit,TotalCPU,UID,User,UserCPU --parsable --jobs=3D460109'\\nReturn = Code: 0\\n-------------------------------------------------------------\\ns= tdout:\\nAllocCPUS|Account|AssocID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster= |Comment|CPUTime|CPUTimeRAW|DerivedExitCode|Elapsed|Eligible|End|ExitCode|G= ID|Group|JobID|JobName|MaxRSS|MaxRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode= |MaxVMSizeTask|MinCPU|MinCPUNode|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Pr= iority|Partition|QOSRAW|ReqCPUS|Reserved|ResvCPU|ResvCPURAW|Start|State|Sub= mit|Suspended|SystemCPU|Timelimit|TotalCPU|UID|User|UserCPU|\\n8|ch3|1134||= |||daint||00:50:48|3048|0:0|00:06:21|19:08:07|19:15:14|0:0|31143|ch3|460109= |aiida-35483||||||||||8|1|nid02870||36541|normal|1|8|00:00:46|00:06:08|368|= 19:08:53|COMPLETED|19:08:07|00:00:00|00:00.184|00:30:00|00:01.552|22892|mou= net|00:01.368|\\n1|ch3|1134|00:00:00|0|8528K|77072K|daint||00:06:21|381||00= :06:21|19:08:53|19:15:14|0:0|||460109.batch|batch|99636K|nid02870|0|273456K= |nid02870|0|00:00:00|nid02870|0|1|1|nid02870|1||||1|INVALID|INVALID||19:08:= 53|COMPLETED|19:08:53|00:00:00|00:00.184||00:01.552|||00:01.368|\\n\\nstder= r:\\n\\n\", \"raw_data\": [\"460109\", \"R\", \"None\", \"daint01\", \"moun= et\", \"1\", \"8\", \"nid02870\", \"normal\", \"30:00\", \"6:14\", \"2014-1= 0-27T19:08:53\", \"aiida-35483\"], \"annotation\": \"None\", \"requested_wa= llclock_time_seconds\": 1800}", "job_id": "460109", "scheduler_state": "DON= E", "parser": "quantumespresso.basicpw", "max_wallclock_seconds": 1800, "jo= bresource_params": {"num_machines": 1, "num_mpiprocs_per_machine": 8, "defa= ult_mpiprocs_per_machine": 8}, "remote_workdir": "/scratch/daint/mounet/aii= da_run/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563", "state": "FINISHED", "linkn= ame_retrieved": "retrieved", "custom_scheduler_commands": "#SBATCH --accoun= t=3Dch3", "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2014-= 10-27T18:16:03.916973"}, "2206": {"element": "Hf", "md5": "1d7e7182f9221591= a5725b24510b8ba7", "filename": "hf_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/06/ . . ? ? . . 34 aiida/nodes/06/08/ . . ? ? . . 35 aiida/nodes/06/08/264e-5b6d-4e75-bac8-5630138b71da/ . . ? ? . . 36 aiida/nodes/06/08/264e-5b6d-4e75-bac8-5630138b71da/path/ . . ? ? . . 37 aiida/nodes/07/ . . ? ? . . 38 aiida/nodes/07/02/ . . ? ? . . 39 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/ . . ? ? . . 40 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/path/ . . ? ? . . 41 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/ . . ? ? . . 42 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/.aiida/ . . ? ? . . 43 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/.aiida/calcinfo.json 2c03db4741a7ce4d0803c8b3e4531f5d b9a72e723894277a1f238c301ab439c9f2c74c3c ? ? '{"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/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "0702656e-3d15-4565-abbd-d3c2d9614c67"}' . 44 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/.aiida/job_tmpl.json 36bbef4247c79241fc7b707311a2c413 cc4435fde7b4d102445c70762a63313c7f9bd114 ? ? '{"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-35222", "stdin_name": null}' . 45 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/_aiidasubmit.sh 12cd1430fe50d8e70f83b7658be064f2 30bfa49652a19482be04dc5257bd718e2b202f48 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35222" #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' ; . 46 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/aiida.in ef408304e3cff95f02b8857a27bf4fb9 c970b3d842f565beeccc75ba3dcba3ab868a8f6d ? ? ;&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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sn 0.0000000000 0.0000000000 0.0000000000 Hf 2.0503630442 2.0503630442 2.0503630442 O 2.0503630442 2.0503630442 0.0000000000 O 2.0503630442 -0.0000000000 2.0503630442 O 0.0000000000 2.0503630442 2.0503630442 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 ; . 47 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/out/ . . ? ? . . 48 aiida/nodes/07/02/656e-3d15-4565-abbd-d3c2d9614c67/raw_input/pseudo/ . . ? ? . . 49 aiida/nodes/0a/ . . ? ? . . 50 aiida/nodes/0a/88/ . . ? ? . . 51 aiida/nodes/0a/88/f233-1fd2-435b-9a90-1439dec665f4/ . . ? ? . . 52 aiida/nodes/0a/88/f233-1fd2-435b-9a90-1439dec665f4/path/ . . ? ? . . 53 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 12.00000000000 Z valence -156.32586921500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 921 Number of points in mesh 5 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 6S 0 0.00 6P 1 0.00 5D 2 2.00 0.00000000000E+00 5.88483459444E-07 1.18702622233E-06 1.79580023842E-06 2.41498039669E-06 3.04474457564E-06 3.68527369432E-06 4.33675176435E-06 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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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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= -0.107201 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.7 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 = 2.1 negative rho (up, down): 1.112E-01 0.000E+00 total cpu time spent up to now is 24.4 secs total energy = -417.64639300 Ry Harris-Foulkes estimate = -419.54587414 Ry estimated scf accuracy < 2.25340625 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 3.0 negative rho (up, down): 1.124E-01 0.000E+00 total cpu time spent up to now is 32.2 secs total energy = -417.81096564 Ry Harris-Foulkes estimate = -419.10068764 Ry estimated scf accuracy < 2.62369714 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 2.5 negative rho (up, down): 1.139E-01 0.000E+00 total cpu time spent up to now is 39.9 secs total energy = -418.50312933 Ry Harris-Foulkes estimate = -418.61857562 Ry estimated scf accuracy < 0.28897818 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-04, avg # of iterations = 2.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 47.6 secs total energy = -418.54254173 Ry Harris-Foulkes estimate = -418.54755633 Ry estimated scf accuracy < 0.00919541 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 3.6 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 55.5 secs total energy = -418.54505682 Ry Harris-Foulkes estimate = -418.54596559 Ry estimated scf accuracy < 0.00165639 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 3.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 63.2 secs total energy = -418.54547979 Ry Harris-Foulkes estimate = -418.54554438 Ry estimated scf accuracy < 0.00014405 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 2.5 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 70.9 secs total energy = -418.54550475 Ry Harris-Foulkes estimate = -418.54550477 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.9 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 78.9 secs total energy = -418.54550546 Ry Harris-Foulkes estimate = -418.54550553 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.9 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 86.7 secs total energy = -418.54550548 Ry Harris-Foulkes estimate = -418.54550548 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-12, avg # of iterations = 2.5 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 94.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.7440 -19.5583 -19.5583 -19.5583 -11.4243 -11.4243 -11.4002 -11.4002 -11.4002 -7.9472 -7.0898 -7.0898 4.2382 6.2821 6.2821 6.2821 8.0268 8.0268 8.0268 8.5364 8.5364 8.5364 13.1707 13.1707 13.1707 14.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7439 -19.5947 -19.5572 -19.5572 -11.4225 -11.4191 -11.4015 -11.4015 -11.4000 -7.8338 -7.0892 -6.9590 3.8586 6.3270 6.3270 6.4511 7.8121 7.8121 7.9342 8.0593 8.4893 8.4893 13.2029 13.6499 13.6499 13.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7436 -19.6658 -19.5550 -19.5550 -11.4189 -11.4087 -11.4043 -11.4043 -11.3998 -7.6678 -7.0881 -6.6008 3.3451 5.5122 6.4205 6.4205 7.3972 7.3972 7.7592 8.4888 8.4888 8.6104 12.1554 13.2691 13.9738 13.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7435 -19.7006 -19.5538 -19.5538 -11.4171 -11.4056 -11.4056 -11.4035 -11.3996 -7.6089 -7.0876 -6.3751 3.1560 4.8651 6.4704 6.4704 7.2097 7.2097 7.6762 8.5033 8.5033 9.3957 11.1202 13.3034 13.8842 13.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7437 -19.5939 -19.5930 -19.5561 -11.4194 -11.4157 -11.4039 -11.4017 -11.4013 -7.7097 -7.0107 -6.9130 3.5979 6.2208 6.3810 6.6019 7.3186 7.6639 7.7326 8.1583 8.3598 8.3791 13.3594 13.5671 13.8152 14.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7435 -19.6644 -19.5910 -19.5538 -11.4159 -11.4087 -11.4061 -11.4044 -11.4013 -7.5356 -6.9742 -6.5898 3.1832 5.5122 6.3513 6.4958 6.8795 7.3142 7.6120 8.1648 8.3155 8.7990 12.3019 13.6642 13.7850 14.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7434 -19.6991 -19.5898 -19.5526 -11.4141 -11.4112 -11.4058 -11.4013 -11.4012 -7.4776 -6.9684 -6.3638 3.0158 4.8751 6.3389 6.5598 6.7327 7.1382 7.7207 8.1176 8.3164 9.1320 11.7024 13.6658 13.6664 13.8606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7433 -19.6620 -19.6612 -19.5514 -11.4179 -11.4112 -11.4048 -11.4043 -11.3992 -7.3736 -6.6400 -6.5340 2.8792 5.4435 5.6185 6.5871 6.6579 6.7985 7.0948 8.1200 8.6343 8.6487 12.5592 13.3918 13.4452 14.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7432 -19.6961 -19.6602 -19.5503 -11.4220 -11.4099 -11.4061 -11.4046 -11.3950 -7.3266 -6.5803 -6.3410 2.7391 4.8712 5.5903 6.4022 6.7532 6.8399 6.9604 8.0720 8.4471 8.7974 12.6978 13.1741 13.3190 14.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7430 -19.6946 -19.6946 -19.5491 -11.4273 -11.4084 -11.4063 -11.4063 -11.3913 -7.2838 -6.3293 -6.3293 2.6048 4.7239 5.1181 6.5624 6.5624 6.8587 6.8587 7.9940 8.0982 8.9949 12.9107 13.1882 13.1882 15.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7436 -19.5930 -19.5919 -19.5919 -11.4146 -11.4146 -11.4041 -11.4035 -11.4035 -7.5648 -6.9084 -6.9084 3.4395 6.1056 6.1056 6.7305 7.2056 7.2056 8.0406 8.0406 8.2273 8.2503 12.7031 14.1753 14.1754 14.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7434 -19.6630 -19.5901 -19.5895 -11.4122 -11.4094 -11.4071 -11.4050 -11.4029 -7.3638 -6.8993 -6.5778 3.1352 5.5160 5.8133 6.2475 6.9879 7.0917 7.6390 8.1479 8.3139 8.6224 12.0732 13.4973 14.1798 14.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7433 -19.6977 -19.5888 -19.5884 -11.4119 -11.4106 -11.4094 -11.4035 -11.3995 -7.3013 -6.8947 -6.3513 2.9976 4.8824 5.6599 6.2998 6.9539 7.2691 7.3200 8.1885 8.2993 8.7676 11.9988 13.0445 14.1489 14.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7432 -19.6607 -19.6599 -19.5874 -11.4166 -11.4081 -11.4077 -11.4063 -11.3986 -7.1483 -6.6150 -6.5216 2.9897 5.4489 5.5232 5.5744 5.9761 7.0403 7.8555 7.9881 8.2858 8.6518 12.1624 13.5538 13.9334 15.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3750 PWs) bands (ev): -50.7430 -19.6948 -19.6590 -19.5862 -11.4203 -11.4096 -11.4074 -11.4054 -11.3946 -7.0959 -6.5610 -6.3258 2.9001 4.8731 5.4244 5.5293 5.8638 7.0998 7.6272 8.0479 8.0718 8.7834 12.8193 12.9203 13.9674 15.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7429 -19.6934 -19.6934 -19.5850 -11.4249 -11.4094 -11.4094 -11.4040 -11.3911 -7.0501 -6.3129 -6.3129 2.8236 4.7219 5.1220 5.5100 5.5100 7.1300 7.3538 7.9529 7.9529 8.9950 13.3130 13.3130 13.4147 15.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7429 -19.6583 -19.6575 -19.6575 -11.4155 -11.4131 -11.4131 -11.3977 -11.3977 -6.7269 -6.4965 -6.4965 3.2005 4.9985 4.9985 5.3425 5.7584 5.7584 7.1765 8.5545 8.5545 8.7328 12.4326 14.0133 14.0133 16.0623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7428 -19.6922 -19.6567 -19.6563 -11.4180 -11.4157 -11.4128 -11.3973 -11.3932 -6.6333 -6.4838 -6.2951 3.2779 4.7455 4.8442 4.9527 5.5905 5.7469 6.6271 8.6307 8.6626 8.8377 13.2696 13.4022 14.3433 16.0996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7427 -19.6909 -19.6909 -19.6552 -11.4204 -11.4154 -11.4154 -11.3950 -11.3907 -6.5423 -6.2796 -6.2796 3.4723 4.6796 4.6908 4.6908 5.1299 5.6801 5.9199 8.7604 8.7604 8.9951 13.8758 13.8758 14.1102 16.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.7426 -19.6896 -19.6896 -19.6896 -11.4184 -11.4184 -11.4184 -11.3905 -11.3905 -6.2628 -6.2628 -6.2628 4.4001 4.4001 4.4001 4.5418 4.6736 5.1338 5.1338 8.9951 8.9951 8.9951 14.3642 14.3642 14.3642 17.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2580 ev ! total energy = -418.54550548 Ry Harris-Foulkes estimate = -418.54550548 Ry estimated scf accuracy < 4.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -92.63784660 Ry hartree contribution = 73.92533183 Ry xc contribution = -143.96198050 Ry ewald contribution = -255.87101019 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.155E-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): 1.155E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -47.42 -0.00032239 0.00000000 0.00000000 -47.42 0.00 0.00 0.00000000 -0.00032239 0.00000000 0.00 -47.42 0.00 0.00000000 0.00000000 -0.00032239 0.00 0.00 -47.42 kinetic stress (kbar) 20564.04 0.00 0.00 0.00 20564.04 0.00 0.00 0.00 20564.04 local stress (kbar) 5908.38 -0.00 0.00 -0.00 5908.38 0.00 0.00 0.00 5908.38 nonloc. stress (kbar) -807.74 0.00 0.00 0.00 -807.74 0.00 0.00 0.00 -807.74 hartree stress (kbar) 7574.42 0.00 -0.00 0.00 7574.42 0.00 -0.00 0.00 7574.42 exc-cor stress (kbar) 21640.91 -0.00 0.00 -0.00 21640.91 0.00 0.00 0.00 21640.91 corecor stress (kbar) -28710.77 -0.00 -0.00 -0.00 -28710.77 -0.00 -0.00 -0.00 -28710.77 ewald stress (kbar) -26216.65 0.00 0.00 0.00 -26216.65 0.00 0.00 0.00 -26216.65 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 = -418.5455054823 Ry new trust radius = 0.0352631698 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 467.09673 a.u.^3 ( 69.21659 Ang^3 ) CELL_PARAMETERS (angstrom) 4.105853109 0.000000000 0.000000000 0.000000000 4.105853109 0.000000000 0.000000000 0.000000000 4.105853109 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.052926554 2.052926554 2.052926554 O 2.052926554 2.052926554 0.000000000 O 2.052926554 -0.000000000 2.052926554 O 0.000000000 2.052926554 2.052926554 Writing output data file aiida.save Check: negative starting charge= -0.107201 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.107110 negative rho (up, down): 1.129E-01 0.000E+00 extrapolated charge 42.99247, renormalised to 44.00000 total cpu time spent up to now is 162.6 secs per-process dynamical memory: 95.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 1.167E-01 0.000E+00 total cpu time spent up to now is 171.0 secs total energy = -418.46191870 Ry Harris-Foulkes estimate = -420.21975326 Ry estimated scf accuracy < 0.06657805 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.0 negative rho (up, down): 1.162E-01 0.000E+00 total cpu time spent up to now is 179.0 secs total energy = -418.52423416 Ry Harris-Foulkes estimate = -418.61989843 Ry estimated scf accuracy < 0.28818093 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 3.1 negative rho (up, down): 1.159E-01 0.000E+00 total cpu time spent up to now is 186.8 secs total energy = -418.54968533 Ry Harris-Foulkes estimate = -418.55468244 Ry estimated scf accuracy < 0.01899643 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 1.7 negative rho (up, down): 1.157E-01 0.000E+00 total cpu time spent up to now is 194.4 secs total energy = -418.54784609 Ry Harris-Foulkes estimate = -418.55037789 Ry estimated scf accuracy < 0.00920863 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 1.4 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 202.0 secs total energy = -418.54735677 Ry Harris-Foulkes estimate = -418.54830273 Ry estimated scf accuracy < 0.00233158 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 2.5 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 209.7 secs total energy = -418.54762165 Ry Harris-Foulkes estimate = -418.54765271 Ry estimated scf accuracy < 0.00006624 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 3.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 217.6 secs total energy = -418.54764130 Ry Harris-Foulkes estimate = -418.54764124 Ry estimated scf accuracy < 0.00000069 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 225.5 secs total energy = -418.54764082 Ry Harris-Foulkes estimate = -418.54764155 Ry estimated scf accuracy < 0.00000149 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 233.3 secs total energy = -418.54764118 Ry Harris-Foulkes estimate = -418.54764116 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 241.1 secs total energy = -418.54764113 Ry Harris-Foulkes estimate = -418.54764119 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 3.1 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 249.0 secs total energy = -418.54764115 Ry Harris-Foulkes estimate = -418.54764115 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-12, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 256.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.2502 -19.1074 -19.1074 -19.1074 -11.0250 -11.0250 -10.9979 -10.9979 -10.9979 -7.7150 -6.8255 -6.8255 4.6338 6.5672 6.5672 6.5672 8.3163 8.3163 8.3163 8.9009 8.9009 8.9009 13.5629 13.5629 13.5629 15.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2500 -19.1487 -19.1061 -19.1061 -11.0229 -11.0191 -10.9994 -10.9994 -10.9977 -7.5952 -6.8252 -6.6822 4.2105 6.6078 6.6078 6.7857 8.1004 8.1004 8.2205 8.3924 8.8516 8.8516 13.5959 14.0651 14.0651 14.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2498 -19.2291 -19.1036 -19.1036 -11.0186 -11.0073 -11.0025 -11.0025 -10.9974 -7.4225 -6.8247 -6.2879 3.6589 5.8085 6.6837 6.6837 7.6995 7.6995 8.0397 8.8445 8.8445 8.9789 12.5874 13.6642 14.4271 14.4271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5041 ( 3764 PWs) bands (ev): -50.2496 -19.2684 -19.1023 -19.1023 -11.0164 -11.0040 -11.0040 -11.0014 -10.9973 -7.3619 -6.8245 -6.0393 3.4600 5.1265 6.7156 6.7156 7.5289 7.5289 7.9540 8.8564 8.8564 9.8064 11.5178 13.6995 14.3392 14.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2499 -19.1478 -19.1467 -19.1048 -11.0194 -11.0152 -11.0021 -10.9996 -10.9991 -7.4635 -6.7389 -6.6322 3.9254 6.5098 6.6597 6.9496 7.6052 7.9425 8.0536 8.4547 8.6968 8.7459 13.8144 13.9820 14.2321 14.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2496 -19.2275 -19.1445 -19.1022 -11.0153 -11.0076 -11.0044 -11.0026 -10.9992 -7.2821 -6.6993 -6.2763 3.4795 5.8053 6.6320 6.7613 7.1727 7.5993 7.9299 8.4616 8.6793 9.1719 12.7341 14.0919 14.2392 14.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.5041 ( 3760 PWs) bands (ev): -50.2495 -19.2667 -19.1431 -19.1009 -11.0131 -11.0105 -11.0042 -10.9992 -10.9989 -7.2223 -6.6933 -6.0273 3.3021 5.1376 6.5897 6.8078 7.0511 7.4406 8.0345 8.4120 8.6770 9.5368 12.1122 14.1128 14.1182 14.2781 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360 0.3360 ( 3764 PWs) bands (ev): -50.2494 -19.2248 -19.2238 -19.0995 -11.0185 -11.0099 -11.0031 -11.0026 -10.9966 -7.1138 -6.3299 -6.2163 3.1469 5.7525 5.8925 6.8563 6.9240 7.0660 7.3581 8.4963 8.9463 9.0387 12.9918 13.8261 13.8956 15.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3360-0.5041 ( 3742 PWs) bands (ev): -50.2492 -19.2632 -19.2227 -19.0982 -11.0233 -11.0084 -11.0046 -11.0029 -10.9919 -7.0652 -6.2658 -6.0028 2.9952 5.1413 5.8745 6.6623 7.0072 7.1072 7.2308 8.4504 8.8363 9.1249 13.1322 13.6006 13.7670 15.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5041-0.5041 ( 3724 PWs) bands (ev): -50.2491 -19.2615 -19.2615 -19.0968 -11.0296 -11.0068 -11.0048 -11.0048 -10.9877 -7.0206 -5.9903 -5.9903 2.8481 5.0030 5.3652 6.8208 6.8208 7.1161 7.1161 8.3797 8.5021 9.3199 13.3270 13.6348 13.6348 16.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2498 -19.1468 -19.1454 -19.1454 -11.0139 -11.0139 -11.0024 -11.0016 -11.0016 -7.3083 -6.6275 -6.6275 3.7537 6.3736 6.3736 7.0965 7.5122 7.5122 8.3490 8.3490 8.5473 8.5779 13.1359 14.6316 14.6316 14.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2495 -19.2260 -19.1434 -19.1428 -11.0112 -11.0085 -11.0056 -11.0032 -11.0009 -7.0971 -6.6179 -6.2634 3.4249 5.8080 6.0479 6.5191 7.3166 7.4172 7.9468 8.4548 8.6132 8.9966 12.4884 13.9414 14.6494 14.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.5041 ( 3768 PWs) bands (ev): -50.2494 -19.2650 -19.1420 -19.1414 -11.0114 -11.0092 -11.0083 -11.0016 -10.9970 -7.0324 -6.6131 -6.0138 3.2776 5.1460 5.8835 6.5683 7.2895 7.6059 7.6129 8.4950 8.5979 9.1596 12.4116 13.4743 14.6174 14.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2492 -19.2233 -19.2224 -19.1403 -11.0168 -11.0068 -11.0064 -11.0045 -10.9959 -6.8707 -6.3031 -6.2027 3.2599 5.7599 5.7767 5.8031 6.2329 7.3847 8.1832 8.2827 8.6410 8.9640 12.5730 14.0042 14.3953 15.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.5041 ( 3750 PWs) bands (ev): -50.2491 -19.2617 -19.2213 -19.1389 -11.0212 -11.0086 -11.0061 -11.0035 -10.9914 -6.8168 -6.2448 -5.9862 3.1593 5.1443 5.6465 5.7953 6.1176 7.4493 7.9619 8.3702 8.3853 9.1009 13.2522 13.3492 14.4311 15.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1680-0.5041-0.5041 ( 3748 PWs) bands (ev): -50.2490 -19.2601 -19.2601 -19.1376 -11.0265 -11.0083 -11.0083 -11.0018 -10.9875 -6.7693 -5.9723 -5.9723 3.0701 5.0026 5.3693 5.7344 5.7344 7.4830 7.7308 8.2459 8.2459 9.3197 13.7599 13.7599 13.8562 16.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.2490 -19.2206 -19.2196 -19.2196 -11.0154 -11.0125 -11.0125 -10.9949 -10.9949 -6.4144 -6.1752 -6.1752 3.4705 5.2081 5.2081 5.6666 6.0373 6.0373 7.5358 8.8666 8.8666 9.0470 12.8495 14.4777 14.4777 16.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.5041 ( 3754 PWs) bands (ev): -50.2488 -19.2587 -19.2187 -19.2182 -11.0183 -11.0155 -11.0121 -10.9944 -10.9899 -6.3162 -6.1614 -5.9527 3.5408 4.9459 5.1246 5.1635 5.8803 6.0272 6.9771 8.9439 8.9782 9.1558 13.7110 13.8480 14.8205 16.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3360-0.5041-0.5041 ( 3760 PWs) bands (ev): -50.2487 -19.2572 -19.2572 -19.2170 -11.0209 -11.0150 -11.0150 -10.9919 -10.9871 -6.2208 -5.9357 -5.9357 3.7259 4.8912 4.8912 4.9689 5.3775 5.9648 6.2609 9.0774 9.0774 9.3194 14.3365 14.3365 14.5797 17.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5041-0.5041-0.5041 ( 3840 PWs) bands (ev): -50.2486 -19.2558 -19.2558 -19.2558 -11.0184 -11.0184 -11.0184 -10.9869 -10.9869 -5.9172 -5.9172 -5.9172 4.5919 4.5919 4.5919 4.8366 5.0660 5.3816 5.3816 9.3192 9.3192 9.3192 14.8422 14.8422 14.8422 17.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.6621 ev ! total energy = -418.54764115 Ry Harris-Foulkes estimate = -418.54764115 Ry estimated scf accuracy < 1.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.55142490 Ry hartree contribution = 73.00725409 Ry xc contribution = -144.05347299 Ry ewald contribution = -257.94999734 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -6.42 -0.00004365 0.00000000 0.00000000 -6.42 0.00 0.00 0.00000000 -0.00004365 0.00000000 0.00 -6.42 0.00 0.00000000 0.00000000 -0.00004365 0.00 0.00 -6.42 kinetic stress (kbar) 21120.23 0.00 0.00 0.00 21120.23 0.00 0.00 0.00 21120.23 local stress (kbar) 6377.60 -0.00 0.00 -0.00 6377.60 0.00 0.00 0.00 6377.60 nonloc. stress (kbar) -835.53 0.00 0.00 0.00 -835.53 0.00 0.00 0.00 -835.53 hartree stress (kbar) 7664.18 0.00 0.00 0.00 7664.18 -0.00 0.00 -0.00 7664.18 exc-cor stress (kbar) 22165.51 0.00 -0.00 0.00 22165.51 0.00 -0.00 0.00 22165.51 corecor stress (kbar) -29419.26 -0.00 -0.00 -0.00 -29419.26 -0.00 -0.00 -0.00 -29419.26 ewald stress (kbar) -27079.15 -0.00 0.00 -0.00 -27079.15 0.00 0.00 0.00 -27079.15 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 = -418.5455054823 Ry enthalpy new = -418.5476411506 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0053975299 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 -0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 Writing output data file aiida.save Check: negative starting charge= -0.107110 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.107113 negative rho (up, down): 1.150E-01 0.000E+00 extrapolated charge 43.84602, renormalised to 44.00000 total cpu time spent up to now is 325.3 secs per-process dynamical memory: 95.2 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 1.156E-01 0.000E+00 total cpu time spent up to now is 333.2 secs total energy = -418.54564288 Ry Harris-Foulkes estimate = -418.80189686 Ry estimated scf accuracy < 0.00155683 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 4.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 341.3 secs total energy = -418.54716884 Ry Harris-Foulkes estimate = -418.54937927 Ry estimated scf accuracy < 0.00660879 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 3.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 349.0 secs total energy = -418.54772813 Ry Harris-Foulkes estimate = -418.54784872 Ry estimated scf accuracy < 0.00047152 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 356.6 secs total energy = -418.54767900 Ry Harris-Foulkes estimate = -418.54774459 Ry estimated scf accuracy < 0.00022872 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 364.2 secs total energy = -418.54767054 Ry Harris-Foulkes estimate = -418.54769199 Ry estimated scf accuracy < 0.00005042 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 371.8 secs total energy = -418.54767759 Ry Harris-Foulkes estimate = -418.54767776 Ry estimated scf accuracy < 0.00000085 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 379.6 secs total energy = -418.54767770 Ry Harris-Foulkes estimate = -418.54767777 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-10, avg # of iterations = 1.1 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 387.2 secs total energy = -418.54767763 Ry Harris-Foulkes estimate = -418.54767770 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 1.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 394.8 secs total energy = -418.54767763 Ry Harris-Foulkes estimate = -418.54767765 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 2.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 402.5 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-12, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 410.2 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 4.0E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-13, avg # of iterations = 2.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 417.8 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-13, avg # of iterations = 1.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 425.4 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 4.5E-11 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-13, avg # of iterations = 2.6 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 433.0 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 5.2E-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): 1.154E-01 0.000E+00 total cpu time spent up to now is 440.6 secs total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.154E-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): -50.1733 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 3779 PWs) bands (ev): -50.1731 -19.0794 -19.0361 -19.0361 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2653 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9561 -10.9447 -10.9398 -10.9398 -10.9346 -7.3841 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0368 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5047 ( 3764 PWs) bands (ev): -50.1727 -19.2014 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1674 6.7540 6.7540 7.5788 7.5788 7.9974 8.9121 8.9121 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 3757 PWs) bands (ev): -50.1730 -19.0786 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5882 3.9763 6.5550 6.7033 7.0043 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8854 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3365 ( 3757 PWs) bands (ev): -50.1727 -19.1598 -19.0752 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1584 14.3102 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5047 ( 3760 PWs) bands (ev): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9415 -10.9364 -10.9361 -7.1824 -6.6502 -5.9742 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1825 14.1889 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8010 5.9354 6.8984 6.9655 7.1079 7.3993 8.5556 8.9951 9.1000 13.0595 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5047 ( 3742 PWs) bands (ev): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2730 8.5100 8.8970 9.1767 13.2002 13.6672 13.8370 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5047-0.5047 ( 3724 PWs) bands (ev): -50.1722 -19.1944 -19.1944 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9247 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1563 7.1563 8.4404 8.5655 9.3708 13.3920 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 3761 PWs) bands (ev): -50.1728 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5834 -6.5834 3.8026 6.4154 6.4154 7.1542 7.5603 7.5603 8.3975 8.3975 8.5938 8.6330 13.2035 14.7022 14.7024 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3365 ( 3755 PWs) bands (ev): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8538 6.0845 6.5615 7.3683 7.4684 7.9953 8.5030 8.6600 9.0554 12.5533 14.0108 14.7229 14.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5047 ( 3768 PWs) bands (ev): -50.1724 -19.1980 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9184 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4762 13.5414 14.6906 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365 0.3365 ( 3762 PWs) bands (ev): -50.1723 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6973 9.0129 12.6372 14.0746 14.4675 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365-0.5047 ( 3750 PWs) bands (ev): -50.1722 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0135 8.4169 8.4390 9.1506 13.3199 13.4162 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5047-0.5047 ( 3748 PWs) bands (ev): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0466 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8297 13.8297 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9154 8.9154 9.0962 12.9147 14.5503 14.5503 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5047 ( 3754 PWs) bands (ev): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1681 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8951 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5047-0.5047 ( 3760 PWs) bands (ev): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6531 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5047-0.5047-0.5047 ( 3840 PWs) bands (ev): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4204 5.4204 9.3699 9.3699 9.3699 14.9169 14.9169 14.9169 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7255 ev ! total energy = -418.54767764 Ry Harris-Foulkes estimate = -418.54767764 Ry estimated scf accuracy < 5.0E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07314911 Ry hartree contribution = 72.86580479 Ry xc contribution = -144.06782846 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.30 0.00000207 0.00000000 0.00000000 0.30 0.00 0.00 0.00000000 0.00000207 0.00000000 0.00 0.30 0.00 0.00000000 0.00000000 0.00000207 0.00 0.00 0.30 kinetic stress (kbar) 21207.62 0.00 0.00 0.00 21207.62 0.00 0.00 0.00 21207.62 local stress (kbar) 6451.97 0.00 -0.00 0.00 6451.97 0.00 -0.00 0.00 6451.97 nonloc. stress (kbar) -839.91 0.00 0.00 0.00 -839.91 0.00 0.00 0.00 -839.91 hartree stress (kbar) 7678.05 -0.00 -0.00 -0.00 7678.05 -0.00 -0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 0.00 -0.00 0.00 22247.62 corecor stress (kbar) -29530.21 0.00 -0.00 0.00 -29530.21 0.00 -0.00 0.00 -29530.21 ewald stress (kbar) -27214.83 0.00 0.00 0.00 -27214.83 0.00 0.00 0.00 -27214.83 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 = -418.5476776360 Ry Begin final coordinates new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 -0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 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) = 7.8220 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.821980 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) = ( 0.990702 0.000000 0.000000 ) a(2) = ( 0.000000 0.990702 0.000000 ) a(3) = ( 0.000000 0.000000 0.990702 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.009386 0.000000 0.000000 ) b(2) = ( 0.000000 1.009386 0.000000 ) b(3) = ( 0.000000 0.000000 1.009386 ) 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Hf tau( 2) = ( 0.4953509 0.4953509 0.4953509 ) 3 O tau( 3) = ( 0.4953509 0.4953509 0.0000000 ) 4 O tau( 4) = ( 0.4953509 -0.0000000 0.4953509 ) 5 O tau( 5) = ( 0.0000000 0.4953509 0.4953509 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sn 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 0.1682309), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3364619), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5046928), wk = 0.0277778 k( 5) = ( 0.0000000 0.1682309 0.1682309), wk = 0.1111111 k( 6) = ( 0.0000000 0.1682309 0.3364619), wk = 0.2222222 k( 7) = ( 0.0000000 0.1682309 -0.5046928), wk = 0.1111111 k( 8) = ( 0.0000000 0.3364619 0.3364619), wk = 0.1111111 k( 9) = ( 0.0000000 0.3364619 -0.5046928), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5046928 -0.5046928), wk = 0.0277778 k( 11) = ( 0.1682309 0.1682309 0.1682309), wk = 0.0740741 k( 12) = ( 0.1682309 0.1682309 0.3364619), wk = 0.2222222 k( 13) = ( 0.1682309 0.1682309 -0.5046928), wk = 0.1111111 k( 14) = ( 0.1682309 0.3364619 0.3364619), wk = 0.2222222 k( 15) = ( 0.1682309 0.3364619 -0.5046928), wk = 0.2222222 k( 16) = ( 0.1682309 -0.5046928 -0.5046928), wk = 0.0555556 k( 17) = ( 0.3364619 0.3364619 0.3364619), wk = 0.0740741 k( 18) = ( 0.3364619 0.3364619 -0.5046928), wk = 0.1111111 k( 19) = ( 0.3364619 -0.5046928 -0.5046928), wk = 0.0555556 k( 20) = ( -0.5046928 -0.5046928 -0.5046928), 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.107113 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 506.3 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 = 8.2 negative rho (up, down): 1.107E-01 0.000E+00 total cpu time spent up to now is 514.8 secs total energy = -417.63340338 Ry Harris-Foulkes estimate = -419.53688480 Ry estimated scf accuracy < 2.25595633 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 3.0 negative rho (up, down): 1.122E-01 0.000E+00 total cpu time spent up to now is 522.4 secs total energy = -417.84596100 Ry Harris-Foulkes estimate = -419.10037690 Ry estimated scf accuracy < 2.52826242 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 2.5 negative rho (up, down): 1.138E-01 0.000E+00 total cpu time spent up to now is 529.9 secs total energy = -418.50804454 Ry Harris-Foulkes estimate = -418.61400838 Ry estimated scf accuracy < 0.26081472 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 537.2 secs total energy = -418.54514535 Ry Harris-Foulkes estimate = -418.54920667 Ry estimated scf accuracy < 0.00745111 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 544.8 secs total energy = -418.54721494 Ry Harris-Foulkes estimate = -418.54806673 Ry estimated scf accuracy < 0.00157411 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 2.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 552.3 secs total energy = -418.54760518 Ry Harris-Foulkes estimate = -418.54765282 Ry estimated scf accuracy < 0.00010524 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 559.7 secs total energy = -418.54762343 Ry Harris-Foulkes estimate = -418.54762357 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 4.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 567.5 secs total energy = -418.54762408 Ry Harris-Foulkes estimate = -418.54762416 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 574.9 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 582.4 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-13, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 589.9 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 7.0E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 597.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1732 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9352 -10.9352 -10.9352 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6240 13.6240 13.6240 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1682 ( 3667 PWs) bands (ev): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8385 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5047 ( 3668 PWs) bands (ev): -50.1727 -19.2013 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9388 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1682 ( 3671 PWs) bands (ev): -50.1729 -19.0785 -19.0774 -19.0347 -10.9570 -10.9528 -10.9395 -10.9369 -10.9364 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.3365 ( 3658 PWs) bands (ev): -50.1727 -19.1597 -19.0751 -19.0320 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8514 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.5047 ( 3632 PWs) bands (ev): -50.1725 -19.1996 -19.0737 -19.0307 -10.9506 -10.9481 -10.9416 -10.9364 -10.9362 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9405 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9656 7.1079 7.3993 8.5556 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.5047 ( 3640 PWs) bands (ev): -50.1722 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9291 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5047-0.5047 ( 3628 PWs) bands (ev): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4405 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.1682 ( 3659 PWs) bands (ev): -50.1728 -19.0775 -19.0760 -19.0760 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5835 -6.5835 3.8026 6.4155 6.4155 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7022 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682 0.3365 ( 3655 PWs) bands (ev): -50.1725 -19.1581 -19.0740 -19.0733 -10.9486 -10.9460 -10.9430 -10.9406 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.1682-0.5047 ( 3658 PWs) bands (ev): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365 0.3365 ( 3658 PWs) bands (ev): -50.1722 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682 0.3365-0.5047 ( 3638 PWs) bands (ev): -50.1721 -19.1945 -19.1533 -19.0694 -10.9590 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1682-0.5047-0.5047 ( 3652 PWs) bands (ev): -50.1720 -19.1929 -19.1929 -19.0680 -10.9644 -10.9457 -10.9457 -10.9391 -10.9246 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9321 -10.9321 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365 0.3365-0.5047 ( 3656 PWs) bands (ev): -50.1718 -19.1915 -19.1507 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9270 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3365-0.5047-0.5047 ( 3636 PWs) bands (ev): -50.1717 -19.1899 -19.1899 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5047-0.5047-0.5047 ( 3648 PWs) bands (ev): -50.1715 -19.1885 -19.1885 -19.1885 -10.9561 -10.9561 -10.9561 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8831 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07309212 Ry hartree contribution = 72.86577401 Ry xc contribution = -144.06780115 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.13 0.00000086 0.00000000 0.00000000 0.13 0.00 0.00 0.00000000 0.00000086 0.00000000 0.00 0.13 0.00 0.00000000 0.00000000 0.00000086 0.00 0.00 0.13 kinetic stress (kbar) 21207.71 0.00 0.00 0.00 21207.71 0.00 0.00 0.00 21207.71 local stress (kbar) 6452.03 0.00 0.00 0.00 6452.03 0.00 0.00 0.00 6452.03 nonloc. stress (kbar) -840.21 0.00 0.00 0.00 -840.21 0.00 0.00 0.00 -840.21 hartree stress (kbar) 7678.05 -0.00 -0.00 -0.00 7678.05 -0.00 -0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 -0.00 -0.00 -0.00 -29530.25 -0.00 -0.00 -0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 0.00 0.00 -27214.83 0.00 0.00 0.00 -27214.83 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 22.57s CPU 22.88s WALL ( 2 calls) electrons : 379.86s CPU 385.67s WALL ( 4 calls) update_pot : 25.40s CPU 25.60s WALL ( 2 calls) forces : 53.62s CPU 53.99s WALL ( 4 calls) stress : 128.16s CPU 129.47s WALL ( 4 calls) Called by init_run: wfcinit : 0.73s CPU 0.80s WALL ( 2 calls) potinit : 3.00s CPU 3.03s WALL ( 2 calls) Called by electrons: c_bands : 44.26s CPU 44.99s WALL ( 50 calls) sum_band : 148.95s CPU 151.34s WALL ( 50 calls) v_of_rho : 10.90s CPU 11.51s WALL ( 54 calls) v_h : 0.67s CPU 0.73s WALL ( 54 calls) v_xc : 11.58s CPU 12.21s WALL ( 62 calls) newd : 187.15s CPU 189.20s WALL ( 54 calls) mix_rho : 1.73s CPU 1.75s WALL ( 50 calls) Called by c_bands: init_us_2 : 1.27s CPU 1.33s WALL ( 330 calls) cegterg : 38.75s CPU 39.34s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 150 calls) addusdens : 135.87s CPU 138.12s WALL ( 50 calls) Called by *egterg: h_psi : 31.81s CPU 31.91s WALL ( 541 calls) s_psi : 1.80s CPU 1.82s WALL ( 541 calls) g_psi : 0.26s CPU 0.26s WALL ( 385 calls) cdiaghg : 0.62s CPU 0.66s WALL ( 529 calls) cegterg:over : 1.57s CPU 1.57s WALL ( 385 calls) cegterg:upda : 1.23s CPU 1.21s WALL ( 385 calls) cegterg:last : 0.61s CPU 0.61s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 27.98s CPU 28.14s WALL ( 541 calls) h_psi:vnl : 3.62s CPU 3.59s WALL ( 541 calls) add_vuspsi : 1.89s CPU 1.86s WALL ( 541 calls) General routines calbec : 2.44s CPU 2.44s WALL ( 715 calls) fft : 7.04s CPU 7.30s WALL ( 950 calls) ffts : 0.19s CPU 0.15s WALL ( 104 calls) fftw : 27.29s CPU 27.60s WALL ( 24666 calls) interpolate : 1.16s CPU 1.22s WALL ( 104 calls) Parallel routines fft_scatter : 5.09s CPU 5.15s WALL ( 25720 calls) PWSCF : 10m17.31s CPU 10m27.20s WALL This run was terminated on: 18:57:34 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915683 resources: utime ~4960s, stime ~45s, Rss ~283680, inblocks ~267193, outblocks ~193029 ; . 85 aiida/nodes/1b/13/b154-175e-41e0-9cc8-e23449293767/path/data-file.xml 7fe50ebf1c7843c38140d125a2bad4e8 6765a5761b12426bd9a7b1fc53f9adb247680ebc ? ? ;
T T F F None free 7.821980355180059E+000 7.821980355180059E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252884145E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252884145E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252884145E+000 1.009385567546281E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009385567546281E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.009385567546281E+000 5 3 Hf 1.784900000000000E+002 hf_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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3640 3628 3659 3655 3658 3658 3638 3652 3638 3656 3636 3648 ; . 86 aiida/nodes/22/ . . ? ? . . 87 aiida/nodes/22/c4/ . . ? ? . . 88 aiida/nodes/22/c4/aa4a-9d85-4d93-9e90-da10ec88860f/ . . ? ? . . 89 aiida/nodes/22/c4/aa4a-9d85-4d93-9e90-da10ec88860f/path/ . . ? ? . . 90 aiida/nodes/24/ . . ? ? . . 91 aiida/nodes/24/01/ . . ? ? . . 92 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/ . . ? ? . . 93 aiida/nodes/24/01/dc88-b897-4b7e-a0a8-d70b9ad07570/path/ . . ? ? . . 94 aiida/nodes/26/ . . ? ? . . 95 aiida/nodes/26/71/ . . ? ? . . 96 aiida/nodes/26/71/f7ed-658b-492f-8f9f-ebde0b7b4140/ . . ? ? . . 97 aiida/nodes/26/71/f7ed-658b-492f-8f9f-ebde0b7b4140/path/ . . ? ? . . 98 aiida/nodes/26/71/f7ed-658b-492f-8f9f-ebde0b7b4140/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ? ;=93NUMPY=01=00F=00{'descr': '=B6=C0=16=11$D=A1>=B6=C0 ; quoted-printable 102 aiida/nodes/26/71/f7ed-658b-492f-8f9f-ebde0b7b4140/path/energy_accuracy.npy 60f31dc150c387db656daabe1d33da7e 0e097086e753e37445505cd5dadc0b18ff2bddf0 ? ? ;=93NUMPY=01=00F=00{'descr': ' ; quoted-printable 103 aiida/nodes/26/71/f7ed-658b-492f-8f9f-ebde0b7b4140/path/energy_ewald.npy 78b8e76895a609af81e84b490a602965 80c17565059cb7349b299c817cde950cef696090 ? ? ;=93NUMPY=01=00F=00{'descr': ' Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4D 4 2 10.00 0.00000000000 2.00000000000 -2.48307624600 5S 5 0 2.00 0.00000000000 1.70000000000 -1.31451205100 5P 5 1 1.00 0.00000000000 1.70000000000 -0.75587880900 0 Version Number Sn Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -162.04481137500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 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1.63923603011E+00 1.23738255330E+00 4.50267711279E-01 -2.12267389966E-02 -1.92377570546E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 7.26724140949E+00 1 2 -1.45567350518E+00 2 2 -3.42679860399E-01 3 3 1.92623951678E+00 3 4 -2.74669764369E+00 4 4 3.27070517091E-01 5 5 1.50897666012E+01 5 6 -2.25062581031E+01 6 6 3.30368553417E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -9.37316961085E-02 Q_int 0.00000000000E+00 1.73051870888E-17 7.09841700641E-17 1.63800219357E-16 2.98681023040E-16 4.78727692413E-16 7.07224243883E-16 9.87647581938E-16 1.32367800928E-15 1.71921029153E-15 2.17836530534E-15 2.70550230024E-15 3.30523180608E-15 3.98242921963E-15 4.74224910557E-15 5.59014024895E-15 6.53186149815E-15 7.57349843926E-15 8.72148094514E-15 9.98260164427E-15 1.13640353574E-14 1.28733595516E-14 1.45185758654E-14 1.63081327588E-14 1.82509493486E-14 2.03564404886E-14 2.26345431593E-14 2.50957442365E-14 2.77511097076E-14 3.06123154123E-14 3.36916793863E-14 3.70021958902E-14 4.05575712105E-14 4.43722613258E-14 4.84615115328E-14 5.28413981342E-14 5.75288722952E-14 6.25418061797E-14 6.78990414846E-14 7.36204404960E-14 7.97269397967E-14 8.62406067627E-14 9.31846989923E-14 1.00583726818E-13 1.08463519064E-13 1.16851292207E-13 1.25775723133E-13 1.35267025655E-13 1.45357031003E-13 1.56079272477E-13 1.67469074488E-13 1.79563646212E-13 1.92402180083E-13 2.06025955392E-13 2.20478447241E-13 2.35805441133E-13 2.52055153491E-13 2.69278358406E-13 2.87528520936E-13 3.06861937297E-13 3.27337882295E-13 3.49018764377E-13 3.71970288693E-13 3.96261628570E-13 4.21965605850E-13 4.49158880531E-13 4.77922150203E-13 5.08340359766E-13 5.40502921982E-13 5.74503949391E-13 6.10442498207E-13 6.48422824775E-13 6.88554655264E-13 7.30953469265E-13 7.75740798000E-13 8.23044537918E-13 8.72999280433E-13 9.25746658675E-13 9.81435712090E-13 1.04022326984E-12 1.10227435393E-12 1.16776260312E-12 1.23687071869E-12 1.30979093308E-12 1.38672550274E-12 1.46788722633E-12 1.55349998959E-12 1.64379933824E-12 1.73903308043E-12 1.83946192008E-12 1.94536012295E-12 2.05701621687E-12 2.17473372806E-12 2.29883195531E-12 2.42964678394E-12 2.56753154175E-12 2.71285789886E-12 2.86601681389E-12 3.02741952880E-12 3.19749861488E-12 3.37670907250E-12 3.56552948744E-12 3.76446324663E-12 3.97403981642E-12 4.19481608651E-12 4.42737778304E-12 4.67234095420E-12 4.93035353229E-12 5.20209697600E-12 5.48828799708E-12 5.78968037578E-12 6.10706686951E-12 6.44128121964E-12 6.79320026130E-12 7.16374614168E-12 7.55388865220E-12 7.96464768054E-12 8.39709578858E-12 8.85236092278E-12 9.33162926376E-12 9.83614822223E-12 1.03672295888E-11 1.09262528455E-11 1.15146686474E-11 1.21340024832E-11 1.27858585231E-11 1.34719236654E-11 1.41939717896E-11 1.49538682289E-11 1.57535744719E-11 1.65951531054E-11 1.74807730114E-11 1.84127148309E-11 1.93933767078E-11 2.04252803280E-11 2.15110772685E-11 2.26535556720E-11 2.38556472645E-11 2.51204347332E-11 2.64511594824E-11 2.78512297884E-11 2.93242293721E-11 3.08739264123E-11 3.25042830208E-11 3.42194652042E-11 3.60238533373E-11 3.79220531729E-11 3.99189074178E-11 4.20195079019E-11 4.42292083723E-11 4.65536379432E-11 4.89987152373E-11 5.15706632511E-11 5.42760249841E-11 5.71216798696E-11 6.01148610484E-11 6.32631735292E-11 6.65746132798E-11 7.00575872990E-11 7.37209347173E-11 7.75739489806E-11 8.16264011719E-11 8.58885645295E-11 9.03712402229E-11 9.50857844508E-11 1.00044136930E-10 1.05258850845E-10 1.10743124335E-10 1.16510833592E-10 1.22576567665E-10 1.28955665042E-10 1.35664252109E-10 1.42719283590E-10 1.50138585046E-10 1.57940897573E-10 1.66145924776E-10 1.74774382163E-10 1.83848049064E-10 1.93389823225E-10 2.03423778189E-10 2.13975223630E-10 2.25070768772E-10 2.36738389076E-10 2.49007496327E-10 2.61909012336E-10 2.75475446404E-10 2.89740976776E-10 3.04741536255E-10 3.20514902223E-10 3.37100791272E-10 3.54540958680E-10 3.72879303008E-10 3.92161976041E-10 4.12437498383E-10 4.33756880969E-10 4.56173752816E-10 4.79744495324E-10 5.04528383462E-10 5.30587734197E-10 5.57988062533E-10 5.86798245554E-10 6.17090694880E-10 6.48941537963E-10 6.82430808687E-10 7.17642647735E-10 7.54665513235E-10 7.93592402209E-10 8.34521083376E-10 8.77554341896E-10 9.22800236660E-10 9.70372370779E-10 1.02039017594E-09 1.07297921134E-09 1.12827147798E-09 1.18640574901E-09 1.24752791708E-09 1.31179135947E-09 1.37935732198E-09 1.45039532240E-09 1.52508357483E-09 1.60360943563E-09 1.68616987228E-09 1.77297195630E-09 1.86423338141E-09 1.96018300832E-09 2.06106143735E-09 2.16712161052E-09 2.27862944449E-09 2.39586449586E-09 2.51912066076E-09 2.64870691013E-09 2.78494806282E-09 2.92818559831E-09 3.07877851107E-09 3.23710420874E-09 3.40355945641E-09 3.57856136926E-09 3.76254845610E-09 3.95598171651E-09 4.15934579407E-09 4.37315018890E-09 4.59793053226E-09 4.83424992653E-09 5.08270035390E-09 5.34390415735E-09 5.61851559744E-09 5.90722248904E-09 6.21074792193E-09 6.52985206964E-09 6.86533409102E-09 7.21803412934E-09 7.58883541385E-09 7.97866646915E-09 8.38850343779E-09 8.81937252201E-09 9.27235255064E-09 9.74857767762E-09 1.02492402189E-08 1.07755936349E-08 1.13289556654E-08 1.19107116261E-08 1.25223178734E-08 1.31653054468E-08 1.38412838989E-08 1.45519453208E-08 1.52990685746E-08 1.60845237423E-08 1.69102768036E-08 1.77783945527E-08 1.86910497677E-08 1.96505266451E-08 2.06592265127E-08 2.17196738353E-08 2.28345225289E-08 2.40065625980E-08 2.52387271136E-08 2.65340995488E-08 2.78959214910E-08 2.93276007483E-08 3.08327198733E-08 3.24150451223E-08 3.40785358749E-08 3.58273545360E-08 3.76658769461E-08 3.95987033247E-08 4.16306697749E-08 4.37668603787E-08 4.60126199111E-08 4.83735672071E-08 5.08556092141E-08 5.34649557637E-08 5.62081351023E-08 5.90920102169E-08 6.21237959987E-08 6.53110772863E-08 6.86618278337E-08 7.21844302520E-08 7.58876969723E-08 7.97808922839E-08 8.38737555026E-08 8.81765253269E-08 9.26999654423E-08 9.74553914396E-08 1.02454699112E-07 1.07710394204E-07 1.13235623686E-07 1.19044208630E-07 1.25150678775E-07 1.31570308858E-07 1.38319156820E-07 1.45414103952E-07 1.52872897119E-07 1.60714193138E-07 1.68957605431E-07 1.77623753073E-07 1.86734312358E-07 1.96312071001E-07 2.06380985123E-07 2.16966239162E-07 2.28094308848E-07 2.39793027410E-07 2.52091655181E-07 2.65020952767E-07 2.78613257966E-07 2.92902566641E-07 3.07924617727E-07 3.23716982603E-07 3.40319159044E-07 3.57772669996E-07 3.76121167404E-07 3.95410541374E-07 4.15689034927E-07 4.37007364635E-07 4.59418847449E-07 4.82979534021E-07 5.07748348867E-07 5.33787237717E-07 5.61161322414E-07 5.89939063765E-07 6.20192432726E-07 6.51997090382E-07 6.85432577142E-07 7.20582511639E-07 7.57534799824E-07 7.96381854790E-07 8.37220827852E-07 8.80153851491E-07 9.25288294740E-07 9.72737031670E-07 1.02261872365E-06 1.07505811604E-06 1.13018635018E-06 1.18814129128E-06 1.24906787314E-06 1.31311846064E-06 1.38045323066E-06 1.45124057268E-06 1.52565750980E-06 1.60389014142E-06 1.68613410857E-06 1.77259508317E-06 1.86348928225E-06 1.95904400869E-06 2.05949821953E-06 2.16510312355E-06 2.27612280938E-06 2.39283490590E-06 2.51553127644E-06 2.64451874859E-06 2.78011988145E-06 2.92267377217E-06 3.07253690388E-06 3.23008403710E-06 3.39570914680E-06 3.56982640755E-06 3.75287122918E-06 3.94530134549E-06 4.14759795884E-06 4.36026694339E-06 4.58384010999E-06 4.81887653603E-06 5.06596396333E-06 5.32572026783E-06 5.59879500452E-06 5.88587103165E-06 6.18766621819E-06 6.50493523882E-06 6.83847146092E-06 7.18910892838E-06 7.55772444704E-06 7.94523977708E-06 8.35262393781E-06 8.78089563058E-06 9.23112578598E-06 9.70444024157E-06 1.02020225569E-05 1.07251169728E-05 1.12750315226E-05 1.18531413024E-05 1.24608919096E-05 1.30998030571E-05 1.37714723732E-05 1.44775793962E-05 1.52198897736E-05 1.60002596768E-05 1.68206404421E-05 1.76830834494E-05 1.85897452513E-05 1.95428929648E-05 2.05449099395E-05 2.15983017168E-05 2.27057022938E-05 2.38698807087E-05 2.50937479641E-05 2.63803643044E-05 2.77329468671E-05 2.91548777254E-05 3.06497123439E-05 3.22211884671E-05 3.38732354638E-05 3.56099841503E-05 3.74357771170E-05 3.93551795849E-05 4.13729908175E-05 4.34942561184E-05 4.57242794435E-05 4.80686366596E-05 5.05331894822E-05 5.31241001283E-05 5.58478467193E-05 5.87112394739E-05 6.17214377302E-05 6.48859678401E-05 6.82127419817E-05 7.17100779337E-05 7.53867198648E-05 7.92518601875E-05 8.33151625311E-05 8.75867858929E-05 9.20774100250E-05 9.67982621237E-05 1.01761144884E-04 1.06978465992E-04 1.12463269130E-04 1.18229266565E-04 1.24290873409E-04 1.30663243638E-04 1.37362307945E-04 1.44404813544E-04 1.51808366001E-04 1.59591473214E-04 1.67773591641E-04 1.76375174897E-04 1.85417724838E-04 1.94923845255E-04 2.04917298325E-04 2.15423063946E-04 2.26467402102E-04 2.38077918434E-04 2.50283633150E-04 2.63115053472E-04 2.76604249778E-04 2.90784935650E-04 3.05692552002E-04 3.21364355521E-04 3.37839511625E-04 3.55159192166E-04 3.73366678139E-04 3.92507467626E-04 4.12629389265E-04 4.33782721509E-04 4.56020317975E-04 4.79397739199E-04 5.03973391107E-04 5.29808670566E-04 5.56968118348E-04 5.85519579904E-04 6.15534374340E-04 6.47087471998E-04 6.80257681101E-04 7.15127843893E-04 7.51785042785E-04 7.90320816987E-04 8.30831390170E-04 8.73417909716E-04 9.18186698126E-04 9.65249517226E-04 1.01472384578E-03 1.06673317123E-03 1.12140729621E-03 1.17888266066E-03 1.23930268023E-03 1.30281810189E-03 1.36958737750E-03 1.43977705633E-03 1.51356219742E-03 1.59112680281E-03 1.67266427261E-03 1.75837788313E-03 1.84848128903E-03 1.94319905082E-03 2.04276718896E-03 2.14743376577E-03 2.25745949661E-03 2.37311839175E-03 2.49469843044E-03 2.62250226869E-03 2.75684798250E-03 2.89806984826E-03 3.04651916195E-03 3.20256509935E-03 3.36659561883E-03 3.53901840917E-03 3.72026188420E-03 3.91077622681E-03 4.11103448443E-03 4.32153371856E-03 4.54279621081E-03 4.77537072822E-03 5.01983385042E-03 5.27679136171E-03 5.54687971089E-03 5.83076754204E-03 6.12915729944E-03 6.44278690995E-03 6.77243154636E-03 7.11890547533E-03 7.48306399352E-03 7.86580545591E-03 8.26807340025E-03 8.69085877158E-03 9.13520225136E-03 9.60219669521E-03 1.00929896840E-02 1.06087861928E-02 1.11508513822E-02 1.17205135169E-02 1.23191670169E-02 1.29482756451E-02 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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 -1.14596145556E-06 -1.22418040016E-06 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06 -3.31373667255E-06 -3.49359490030E-06 -3.68140299505E-06 -3.87746494786E-06 -4.08209574183E-06 -4.29562173979E-06 -4.51838108548E-06 -4.75072411884E-06 -4.99301380558E-06 -5.24562618191E-06 -5.50895081464E-06 -5.78339127733E-06 -6.06936564304E-06 -6.36730699421E-06 -6.67766395031E-06 -7.00090121386E-06 -7.33750013537E-06 -7.68795929809E-06 -8.05279512294E-06 -8.43254249456E-06 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05 -1.26195577074E-05 -1.31823947774E-05 -1.37674481596E-05 -1.43755318675E-05 -1.50074888003E-05 -1.56641917523E-05 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166 aiida/nodes/94/34/ . . ? ? . . 167 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/ . . ? ? . . 168 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/path/ . . ? ? . . 169 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/ . . ? ? . . 170 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/.aiida/ . . ? ? . . 171 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/.aiida/calcinfo.json 358c0d689ae50209fadaebe4f3f67c6f 240e122637ea4c8c5b401a004d129a3c8e57e642 ? ? '{"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/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "9434ec4d-78ce-4988-805f-b634142568ca"}' . 172 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/.aiida/job_tmpl.json 2904dddc73b7f6528d60f15e8a23ff8c a53a8b4ff8681b041d76e6af6e07678b8622e328 ? ? '{"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-34398", "stdin_name": null}' . 173 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/_aiidasubmit.sh d49d87e45dce919e6d1d7a80cc417efd 6f246e1b06fabd6f73d0274868357d0fbf95921f ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34398" #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' ; . 174 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/aiida.in c15805b79048417702019d59d0d4896f c7b433b8ea922502e5c78dda6cb812009e0608ca ? ? ;&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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sn 0.0000000000 0.0000000000 0.0000000000 Hf 2.0696068650 2.0696068650 2.0696068650 O 2.0696068650 2.0696068650 0.0000000000 O 2.0696068650 0.0000000000 2.0696068650 O 0.0000000000 2.0696068650 2.0696068650 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1392137300 0.0000000000 0.0000000000 0.0000000000 4.1392137300 0.0000000000 0.0000000000 0.0000000000 4.1392137300 ; . 175 aiida/nodes/94/34/ec4d-78ce-4988-805f-b634142568ca/raw_input/out/ . . ? 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? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIwLCksIH0gICAgICAgICAgIApnL6G9hPaCPxrHcRzHcaw/GsdxHMdxrD8ax3Ecx3GcPxzH cRzHcbw/HMdxHMdxzD8cx3Ecx3G8PxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9rI/HMdx HMdxzD8cx3Ecx3G8PxzHcRzHccw/HMdxHMdxzD8ax3Ecx3GsP2cvob2E9rI/HMdxHMdxvD8ax3Ec x3GsP2cvob2E9oI/ ; base64 215 aiida/nodes/b9/ . . ? ? . . 216 aiida/nodes/b9/5b/ . . ? ? . . 217 aiida/nodes/b9/5b/642f-6061-4f77-b1bc-ff294354519f/ . . ? ? . . 218 aiida/nodes/b9/5b/642f-6061-4f77-b1bc-ff294354519f/path/ . . ? ? . . 219 aiida/nodes/c2/ . . ? ? . . 220 aiida/nodes/c2/62/ . . ? ? . . 221 aiida/nodes/c2/62/018e-1395-4321-ad98-95a94d8f012d/ . . ? ? . . 222 aiida/nodes/c2/62/018e-1395-4321-ad98-95a94d8f012d/path/ . . ? ? . . 223 aiida/nodes/c2/62/018e-1395-4321-ad98-95a94d8f012d/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 224 aiida/nodes/c2/62/018e-1395-4321-ad98-95a94d8f012d/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 225 aiida/nodes/c2/62/018e-1395-4321-ad98-95a94d8f012d/path/aiida.out 3adc9bf751f6500ee0876c80057d34e3 2456ffcf5898172d0f47ffee319f535e2942bf31 ? ? ; 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 : 0.2062 (alat units) 1.5983 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.5983 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.2603 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sn 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.080343 Check: negative starting charge=(component2): -0.026771 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 8.622E-02 2.873E-02 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 17.6 secs per-process dynamical memory: 112.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 6.508E-02 4.625E-02 Magnetic moment per site: atom: 1 charge: 11.4619 magn: 0.3074 constr: 0.0000 atom: 2 charge: 7.4714 magn: 1.2231 constr: 0.0000 atom: 3 charge: 5.7928 magn: 1.0066 constr: 0.0000 atom: 4 charge: 5.7928 magn: 1.0066 constr: 0.0000 atom: 5 charge: 5.7928 magn: 1.0066 constr: 0.0000 total cpu time spent up to now is 28.0 secs total energy = -417.60406123 Ry Harris-Foulkes estimate = -418.24087832 Ry estimated scf accuracy < 2.94139045 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.73 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-03, avg # of iterations = 2.4 negative rho (up, down): 6.220E-02 5.065E-02 Magnetic moment per site: atom: 1 charge: 11.7326 magn: 0.1502 constr: 0.0000 atom: 2 charge: 7.5882 magn: 0.7287 constr: 0.0000 atom: 3 charge: 5.4510 magn: 0.7093 constr: 0.0000 atom: 4 charge: 5.4510 magn: 0.7093 constr: 0.0000 atom: 5 charge: 5.4510 magn: 0.7093 constr: 0.0000 total cpu time spent up to now is 38.4 secs total energy = -417.83040479 Ry Harris-Foulkes estimate = -418.82789196 Ry estimated scf accuracy < 1.95826507 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 1.20 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 2.5 negative rho (up, down): 5.947E-02 5.494E-02 Magnetic moment per site: atom: 1 charge: 11.6341 magn: 0.0213 constr: 0.0000 atom: 2 charge: 7.5327 magn: 0.2458 constr: 0.0000 atom: 3 charge: 5.5913 magn: 0.3536 constr: 0.0000 atom: 4 charge: 5.5913 magn: 0.3536 constr: 0.0000 atom: 5 charge: 5.5913 magn: 0.3536 constr: 0.0000 total cpu time spent up to now is 48.7 secs total energy = -418.45685427 Ry Harris-Foulkes estimate = -418.61417583 Ry estimated scf accuracy < 0.53549138 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.73 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.0 negative rho (up, down): 5.767E-02 5.785E-02 Magnetic moment per site: atom: 1 charge: 11.5439 magn: -0.0443 constr: 0.0000 atom: 2 charge: 7.5005 magn: -0.0498 constr: 0.0000 atom: 3 charge: 5.6123 magn: 0.0690 constr: 0.0000 atom: 4 charge: 5.6123 magn: 0.0690 constr: 0.0000 atom: 5 charge: 5.6123 magn: 0.0690 constr: 0.0000 total cpu time spent up to now is 58.9 secs total energy = -418.54096472 Ry Harris-Foulkes estimate = -418.53580927 Ry estimated scf accuracy < 0.01911589 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.47 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 3.9 negative rho (up, down): 5.770E-02 5.783E-02 Magnetic moment per site: atom: 1 charge: 11.5535 magn: -0.0190 constr: 0.0000 atom: 2 charge: 7.5079 magn: -0.0243 constr: 0.0000 atom: 3 charge: 5.6071 magn: 0.0285 constr: 0.0000 atom: 4 charge: 5.6071 magn: 0.0285 constr: 0.0000 atom: 5 charge: 5.6071 magn: 0.0285 constr: 0.0000 total cpu time spent up to now is 69.6 secs total energy = -418.54708209 Ry Harris-Foulkes estimate = -418.54670483 Ry estimated scf accuracy < 0.00128726 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.8 negative rho (up, down): 5.773E-02 5.773E-02 Magnetic moment per site: atom: 1 charge: 11.5565 magn: -0.0009 constr: 0.0000 atom: 2 charge: 7.5107 magn: -0.0034 constr: 0.0000 atom: 3 charge: 5.6063 magn: 0.0038 constr: 0.0000 atom: 4 charge: 5.6063 magn: 0.0038 constr: 0.0000 atom: 5 charge: 5.6063 magn: 0.0038 constr: 0.0000 total cpu time spent up to now is 80.0 secs total energy = -418.54752513 Ry Harris-Foulkes estimate = -418.54739689 Ry estimated scf accuracy < 0.00009110 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 3.5 negative rho (up, down): 5.772E-02 5.773E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: -0.0004 constr: 0.0000 atom: 2 charge: 7.5091 magn: -0.0018 constr: 0.0000 atom: 3 charge: 5.6067 magn: 0.0007 constr: 0.0000 atom: 4 charge: 5.6067 magn: 0.0007 constr: 0.0000 atom: 5 charge: 5.6067 magn: 0.0007 constr: 0.0000 total cpu time spent up to now is 90.6 secs total energy = -418.54762061 Ry Harris-Foulkes estimate = -418.54762137 Ry estimated scf accuracy < 0.00000613 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.9 negative rho (up, down): 5.773E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0002 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.6066 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 101.1 secs total energy = -418.54762373 Ry Harris-Foulkes estimate = -418.54762419 Ry estimated scf accuracy < 0.00000141 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.5 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6065 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6065 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6065 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 111.5 secs total energy = -418.54762410 Ry Harris-Foulkes estimate = -418.54762410 Ry estimated scf accuracy < 5.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.6 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 122.2 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-12, avg # of iterations = 2.5 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 132.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0751 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9416 -10.9364 -10.9361 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9354 6.8984 6.9655 7.1079 7.3993 8.5556 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7022 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2140 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1507 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1107 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8385 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3841 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5882 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5012 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0751 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8028 7.2188 7.6439 7.9800 8.5080 8.7367 9.2306 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9416 -10.9364 -10.9361 -7.1824 -6.6502 -5.9742 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1765 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9656 7.1079 7.3993 8.5557 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4405 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5835 -6.5835 3.8026 6.4155 6.4155 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7024 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6447 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9930 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 3.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07309318 Ry hartree contribution = 72.86577491 Ry xc contribution = -144.06780098 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 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): 5.772E-02 5.772E-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): 5.772E-02 5.772E-02 total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000081 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000081 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000081 0.00 0.00 0.12 kinetic stress (kbar) 21207.71 0.00 0.00 0.00 21207.71 0.00 0.00 0.00 21207.71 local stress (kbar) 6452.03 0.00 0.00 0.00 6452.03 -0.00 0.00 -0.00 6452.03 nonloc. stress (kbar) -840.23 0.00 0.00 0.00 -840.23 0.00 0.00 0.00 -840.23 hartree stress (kbar) 7678.05 0.00 -0.00 0.00 7678.05 -0.00 -0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 0.00 -0.00 0.00 22247.62 corecor stress (kbar) -29530.25 0.00 0.00 -0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 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 = -418.5476241084 Ry Begin final coordinates new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 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) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) Starting magnetic structure atomic species magnetization Hf 0.500 O 0.500 Sn 0.100 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.080343 Check: negative starting charge=(component2): -0.026771 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 8.622E-02 2.873E-02 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 208.9 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 = 8.6 negative rho (up, down): 6.477E-02 4.606E-02 Magnetic moment per site: atom: 1 charge: 11.4630 magn: 0.3077 constr: 0.0000 atom: 2 charge: 7.4593 magn: 1.2255 constr: 0.0000 atom: 3 charge: 5.7938 magn: 1.0024 constr: 0.0000 atom: 4 charge: 5.7938 magn: 1.0024 constr: 0.0000 atom: 5 charge: 5.7938 magn: 1.0024 constr: 0.0000 total cpu time spent up to now is 221.3 secs total energy = -417.58918067 Ry Harris-Foulkes estimate = -418.24520100 Ry estimated scf accuracy < 2.96558822 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 1.70 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 2.5 negative rho (up, down): 6.208E-02 5.056E-02 Magnetic moment per site: atom: 1 charge: 11.7315 magn: 0.1516 constr: 0.0000 atom: 2 charge: 7.5883 magn: 0.7330 constr: 0.0000 atom: 3 charge: 5.4494 magn: 0.7077 constr: 0.0000 atom: 4 charge: 5.4494 magn: 0.7077 constr: 0.0000 atom: 5 charge: 5.4494 magn: 0.7077 constr: 0.0000 total cpu time spent up to now is 231.8 secs total energy = -417.81783276 Ry Harris-Foulkes estimate = -418.83613473 Ry estimated scf accuracy < 1.99951251 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 1.20 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 2.5 negative rho (up, down): 5.947E-02 5.491E-02 Magnetic moment per site: atom: 1 charge: 11.6338 magn: 0.0230 constr: 0.0000 atom: 2 charge: 7.5345 magn: 0.2521 constr: 0.0000 atom: 3 charge: 5.5905 magn: 0.3546 constr: 0.0000 atom: 4 charge: 5.5905 magn: 0.3546 constr: 0.0000 atom: 5 charge: 5.5905 magn: 0.3546 constr: 0.0000 total cpu time spent up to now is 242.1 secs total energy = -418.45548329 Ry Harris-Foulkes estimate = -418.61597534 Ry estimated scf accuracy < 0.54492523 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.72 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 2.0 negative rho (up, down): 5.769E-02 5.790E-02 Magnetic moment per site: atom: 1 charge: 11.5436 magn: -0.0448 constr: 0.0000 atom: 2 charge: 7.4990 magn: -0.0516 constr: 0.0000 atom: 3 charge: 5.6130 magn: 0.0660 constr: 0.0000 atom: 4 charge: 5.6130 magn: 0.0660 constr: 0.0000 atom: 5 charge: 5.6130 magn: 0.0660 constr: 0.0000 total cpu time spent up to now is 252.3 secs total energy = -418.54071216 Ry Harris-Foulkes estimate = -418.53547651 Ry estimated scf accuracy < 0.01941752 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 3.6 negative rho (up, down): 5.771E-02 5.783E-02 Magnetic moment per site: atom: 1 charge: 11.5535 magn: -0.0180 constr: 0.0000 atom: 2 charge: 7.5087 magn: -0.0225 constr: 0.0000 atom: 3 charge: 5.6068 magn: 0.0277 constr: 0.0000 atom: 4 charge: 5.6068 magn: 0.0277 constr: 0.0000 atom: 5 charge: 5.6068 magn: 0.0277 constr: 0.0000 total cpu time spent up to now is 263.0 secs total energy = -418.54705838 Ry Harris-Foulkes estimate = -418.54678692 Ry estimated scf accuracy < 0.00144276 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 2.7 negative rho (up, down): 5.772E-02 5.773E-02 Magnetic moment per site: atom: 1 charge: 11.5564 magn: -0.0015 constr: 0.0000 atom: 2 charge: 7.5101 magn: -0.0039 constr: 0.0000 atom: 3 charge: 5.6064 magn: 0.0033 constr: 0.0000 atom: 4 charge: 5.6064 magn: 0.0033 constr: 0.0000 atom: 5 charge: 5.6064 magn: 0.0033 constr: 0.0000 total cpu time spent up to now is 273.4 secs total energy = -418.54753717 Ry Harris-Foulkes estimate = -418.54741227 Ry estimated scf accuracy < 0.00008610 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.3 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5093 magn: -0.0008 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0003 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0003 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0003 constr: 0.0000 total cpu time spent up to now is 283.9 secs total energy = -418.54762154 Ry Harris-Foulkes estimate = -418.54762017 Ry estimated scf accuracy < 0.00000256 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-09, avg # of iterations = 3.0 negative rho (up, down): 5.773E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0001 constr: 0.0000 atom: 2 charge: 7.5097 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.6065 magn: 0.0001 constr: 0.0000 atom: 4 charge: 5.6065 magn: 0.0001 constr: 0.0000 atom: 5 charge: 5.6065 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 294.5 secs total energy = -418.54762392 Ry Harris-Foulkes estimate = -418.54762420 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.9 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 305.0 secs total energy = -418.54762410 Ry Harris-Foulkes estimate = -418.54762412 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 2.5 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 315.3 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 3.3 negative rho (up, down): 5.772E-02 5.772E-02 Magnetic moment per site: atom: 1 charge: 11.5560 magn: 0.0000 constr: 0.0000 atom: 2 charge: 7.5096 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 4 charge: 5.6066 magn: 0.0000 constr: 0.0000 atom: 5 charge: 5.6066 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 325.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0361 -19.0361 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.1614 -19.0335 -19.0335 -10.9561 -10.9447 -10.9398 -10.9398 -10.9346 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0322 -19.0322 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1674 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0775 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0752 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9415 -10.9364 -10.9361 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1765 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1664 3.1884 5.8011 5.9354 6.8984 6.9655 7.1079 7.3993 8.5556 8.9951 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1944 -19.1944 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5603 7.5603 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7023 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2140 3.4699 5.8538 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1980 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9184 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1555 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0466 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1107 -5.8987 3.5813 4.9773 5.1681 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4204 5.4204 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1733 -19.0374 -19.0374 -19.0374 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6239 13.6239 13.6239 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0361 -19.0361 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6571 14.1298 14.1298 14.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.1614 -19.0335 -19.0335 -10.9561 -10.9447 -10.9398 -10.9398 -10.9346 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7257 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2014 -19.0322 -19.0322 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1730 -19.0786 -19.0775 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5012 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1598 -19.0752 -19.0321 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8028 7.2188 7.6439 7.9800 8.5080 8.7367 9.2306 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1996 -19.0737 -19.0307 -10.9506 -10.9480 -10.9415 -10.9364 -10.9361 -7.1824 -6.6502 -5.9742 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1765 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9404 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9354 6.8984 6.9656 7.1079 7.3993 8.5556 8.9952 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1944 -19.1944 -19.0266 -10.9676 -10.9442 -10.9422 -10.9422 -10.9247 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0776 -19.0761 -19.0761 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2680 -6.5835 -6.5835 3.8026 6.4155 6.4155 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7023 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1582 -19.0741 -19.0734 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8538 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0109 14.7229 14.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1980 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6447 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1723 -19.1555 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1946 -19.1534 -19.0695 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0681 -10.9644 -10.9457 -10.9457 -10.9391 -10.9245 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1527 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1719 -19.1915 -19.1508 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1681 5.1967 5.9261 6.0712 7.0323 8.9930 9.0276 9.2056 13.7801 13.9178 14.8952 16.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1900 -19.1900 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3702 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1716 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4204 5.4204 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07310376 Ry hartree contribution = 72.86578841 Ry xc contribution = -144.06780390 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 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): 5.772E-02 5.772E-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): 5.772E-02 5.772E-02 total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000080 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000080 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000080 0.00 0.00 0.12 kinetic stress (kbar) 21207.72 0.00 0.00 0.00 21207.72 0.00 0.00 0.00 21207.72 local stress (kbar) 6452.03 -0.00 -0.00 -0.00 6452.03 -0.00 -0.00 -0.00 6452.03 nonloc. stress (kbar) -840.23 0.00 0.00 0.00 -840.23 0.00 0.00 0.00 -840.23 hartree stress (kbar) 7678.05 0.00 0.00 0.00 7678.05 -0.00 0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 -0.00 0.00 -0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 24.69s CPU 24.98s WALL ( 2 calls) electrons : 229.54s CPU 231.93s WALL ( 2 calls) forces : 31.37s CPU 31.59s WALL ( 2 calls) stress : 83.03s CPU 83.83s WALL ( 2 calls) Called by init_run: wfcinit : 1.34s CPU 1.37s WALL ( 2 calls) potinit : 3.47s CPU 3.52s WALL ( 2 calls) Called by electrons: c_bands : 36.92s CPU 37.21s WALL ( 22 calls) sum_band : 93.03s CPU 93.95s WALL ( 22 calls) v_of_rho : 11.55s CPU 11.68s WALL ( 24 calls) v_h : 0.38s CPU 0.39s WALL ( 24 calls) v_xc : 12.82s CPU 12.98s WALL ( 28 calls) newd : 93.51s CPU 94.49s WALL ( 24 calls) mix_rho : 1.55s CPU 1.56s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.05s WALL ( 250 calls) cegterg : 30.91s CPU 31.09s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 110 calls) addusdens : 83.28s CPU 84.17s WALL ( 22 calls) Called by *egterg: h_psi : 25.66s CPU 25.80s WALL ( 430 calls) s_psi : 1.50s CPU 1.49s WALL ( 430 calls) g_psi : 0.24s CPU 0.20s WALL ( 310 calls) cdiaghg : 0.60s CPU 0.56s WALL ( 420 calls) cegterg:over : 1.22s CPU 1.27s WALL ( 310 calls) cegterg:upda : 0.97s CPU 0.99s WALL ( 310 calls) cegterg:last : 0.46s CPU 0.48s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 22.69s CPU 22.78s WALL ( 430 calls) h_psi:vnl : 2.85s CPU 2.86s WALL ( 430 calls) add_vuspsi : 1.53s CPU 1.48s WALL ( 430 calls) General routines calbec : 1.84s CPU 1.91s WALL ( 560 calls) fft : 6.18s CPU 6.27s WALL ( 812 calls) ffts : 0.15s CPU 0.15s WALL ( 92 calls) fftw : 21.32s CPU 21.39s WALL ( 19152 calls) interpolate : 1.18s CPU 1.18s WALL ( 92 calls) Parallel routines fft_scatter : 4.17s CPU 4.25s WALL ( 20056 calls) PWSCF : 6m 9.36s CPU 6m15.88s WALL This run was terminated on: 19:15:14 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915962 resources: utime ~2980s, stime ~18s, Rss ~289392, inblocks ~252445, outblocks ~237630 ; . 226 aiida/nodes/c2/62/018e-1395-4321-ad98-95a94d8f012d/path/data-file.xml 08fde2c1f65e80b50dfd377565bca2aa f6760116ca7cd5013d6371acfd11fba3f4aca302 ? ? ;
T T F F None free 7.749249252866430E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+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 Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 3743 F 115361 29279 T F F F 0 3 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 2 F 34 26 4.400000000000000E+001 3.941571879670568E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 4.629629629629629E-003 0.000000000000000E+000 0.000000000000000E+000 1.666666666666667E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 3.333333333333333E-001 2.777777777777777E-002 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 1.388888888888888E-002 0.000000000000000E+000 1.666666666666667E-001 1.666666666666667E-001 5.555555555555554E-002 0.000000000000000E+000 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 0.000000000000000E+000 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 3.333333333333333E-001 5.555555555555554E-002 0.000000000000000E+000 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 0.000000000000000E+000 -5.000000000000000E-001 -5.000000000000000E-001 1.388888888888888E-002 1.666666666666667E-001 1.666666666666667E-001 1.666666666666667E-001 3.703703703703703E-002 1.666666666666667E-001 1.666666666666667E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 1.666666666666667E-001 -5.000000000000000E-001 5.555555555555554E-002 1.666666666666667E-001 3.333333333333333E-001 3.333333333333333E-001 1.111111111111111E-001 1.666666666666667E-001 3.333333333333333E-001 -5.000000000000000E-001 1.111111111111111E-001 1.666666666666667E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 3.333333333333333E-001 3.333333333333333E-001 3.333333333333333E-001 3.703703703703703E-002 3.333333333333333E-001 3.333333333333333E-001 -5.000000000000000E-001 5.555555555555554E-002 3.333333333333333E-001 -5.000000000000000E-001 -5.000000000000000E-001 2.777777777777777E-002 -5.000000000000000E-001 -5.000000000000000E-001 -5.000000000000000E-001 4.629629629629629E-003 3743 3743 3667 3659 3668 3671 3658 3632 3662 3640 3628 3659 3655 3658 3658 3638 3652 3638 3656 3636 3648 ; . 227 aiida/nodes/c5/ . . ? ? . . 228 aiida/nodes/c5/ee/ . . ? ? . . 229 aiida/nodes/c5/ee/6abf-fe28-4682-b1e5-2ca7d6c8b922/ . . ? ? . . 230 aiida/nodes/c5/ee/6abf-fe28-4682-b1e5-2ca7d6c8b922/path/ . . ? ? . . 231 aiida/nodes/ce/ . . ? ? . . 232 aiida/nodes/ce/9b/ . . ? ? . . 233 aiida/nodes/ce/9b/946e-d76e-41b9-8305-79e63e191348/ . . ? ? . . 234 aiida/nodes/ce/9b/946e-d76e-41b9-8305-79e63e191348/path/ . . ? ? . . 235 aiida/nodes/d4/ . . ? ? . . 236 aiida/nodes/d4/08/ . . ? ? . . 237 aiida/nodes/d4/08/f77f-5286-4417-8d94-150e2c8a5e58/ . . ? ? . . 238 aiida/nodes/d4/08/f77f-5286-4417-8d94-150e2c8a5e58/path/ . . ? ? . . 239 aiida/nodes/d4/4b/ . . ? ? . . 240 aiida/nodes/d4/4b/8c99-3f51-4653-980d-a1f269d9d7c3/ . . ? ? . . 241 aiida/nodes/d4/4b/8c99-3f51-4653-980d-a1f269d9d7c3/path/ . . ? ? . . 242 aiida/nodes/e3/ . . ? ? . . 243 aiida/nodes/e3/81/ . . ? ? . . 244 aiida/nodes/e3/81/0bc9-179a-42a3-b34e-14cff28603f7/ . . ? ? . . 245 aiida/nodes/e3/81/0bc9-179a-42a3-b34e-14cff28603f7/path/ . . ? ? . . 246 aiida/nodes/e3/81/0bc9-179a-42a3-b34e-14cff28603f7/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 247 aiida/nodes/e3/81/0bc9-179a-42a3-b34e-14cff28603f7/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 248 aiida/nodes/e3/81/0bc9-179a-42a3-b34e-14cff28603f7/path/aiida.out 64a3263ed7d4fc2e80f6986d118d1869 249d29ae74b47b6a9a86a8a7d66aa46ae6c8472a ? ? ; 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) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.107113 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 16.5 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 = 2.1 negative rho (up, down): 1.112E-01 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -417.65372453 Ry Harris-Foulkes estimate = -419.53308066 Ry estimated scf accuracy < 2.22844452 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 3.0 negative rho (up, down): 1.125E-01 0.000E+00 total cpu time spent up to now is 31.6 secs total energy = -417.86350592 Ry Harris-Foulkes estimate = -419.08769544 Ry estimated scf accuracy < 2.46103071 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 2.5 negative rho (up, down): 1.139E-01 0.000E+00 total cpu time spent up to now is 39.1 secs total energy = -418.50903916 Ry Harris-Foulkes estimate = -418.61254223 Ry estimated scf accuracy < 0.25309574 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 2.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 46.5 secs total energy = -418.54529541 Ry Harris-Foulkes estimate = -418.54917093 Ry estimated scf accuracy < 0.00712783 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.7 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 54.1 secs total energy = -418.54726624 Ry Harris-Foulkes estimate = -418.54799198 Ry estimated scf accuracy < 0.00130461 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 3.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 61.7 secs total energy = -418.54760301 Ry Harris-Foulkes estimate = -418.54765647 Ry estimated scf accuracy < 0.00011654 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 69.1 secs total energy = -418.54762361 Ry Harris-Foulkes estimate = -418.54762360 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 76.8 secs total energy = -418.54762410 Ry Harris-Foulkes estimate = -418.54762413 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 84.3 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-12, avg # of iterations = 2.2 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 91.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1732 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6240 13.6240 13.6240 15.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2653 6.6518 6.6518 6.8385 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.2013 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0785 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1726 -19.1597 -19.0751 -19.0320 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8514 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1996 -19.0737 -19.0307 -10.9506 -10.9481 -10.9416 -10.9364 -10.9362 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9405 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9656 7.1079 7.3993 8.5557 8.9951 9.1000 13.0595 13.8940 13.9661 15.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4405 8.5655 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0775 -19.0760 -19.0760 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2035 14.7022 14.7025 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1581 -19.0740 -19.0733 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2139 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9185 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1554 -19.1544 -19.0708 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1945 -19.1533 -19.0694 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5044 8.0136 8.4170 8.4390 9.1506 13.3200 13.4163 14.5036 15.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1928 -19.1928 -19.0680 -10.9644 -10.9457 -10.9457 -10.9391 -10.9246 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1718 -19.1915 -19.1507 -19.1501 -10.9560 -10.9530 -10.9496 -10.9316 -10.9269 -6.2663 -6.1106 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9262 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8951 16.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1899 -19.1899 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1715 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8831 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07308635 Ry hartree contribution = 72.86576763 Ry xc contribution = -144.06780053 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.12 0.00000084 0.00000000 0.00000000 0.12 0.00 0.00 0.00000000 0.00000084 0.00000000 0.00 0.12 0.00 0.00000000 0.00000000 0.00000084 0.00 0.00 0.12 kinetic stress (kbar) 21207.72 0.00 0.00 0.00 21207.72 0.00 0.00 0.00 21207.72 local stress (kbar) 6452.03 -0.00 -0.00 -0.00 6452.03 0.00 -0.00 0.00 6452.03 nonloc. stress (kbar) -840.22 0.00 0.00 0.00 -840.22 0.00 0.00 0.00 -840.22 hartree stress (kbar) 7678.05 0.00 0.00 0.00 7678.05 -0.00 0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 0.00 0.00 0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 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 = -418.5476241084 Ry Begin final coordinates new unit-cell volume = 465.34911 a.u.^3 ( 68.95762 Ang^3 ) CELL_PARAMETERS (angstrom) 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 0.000000000 0.000000000 0.000000000 4.100726088 ATOMIC_POSITIONS (angstrom) Sn 0.000000000 0.000000000 0.000000000 Hf 2.050363044 2.050363044 2.050363044 O 2.050363044 2.050363044 0.000000000 O 2.050363044 0.000000000 2.050363044 O 0.000000000 2.050363044 2.050363044 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) = 7.7492 a.u. unit-cell volume = 465.3491 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 26 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)= 7.749249 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 Sn read from file: ./pseudo/sn_pbesol_v1.uspp.F.UPF MD5 check sum: e841dd51a5be7d8e1b7434cd66fd9901 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O ( 1.00) Sn 14.00 118.71000 Sn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Sn 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 Sn 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 1.48 Mb ( 3743, 26) 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 5.94 Mb ( 3743, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.03 Mb ( 83, 26) Arrays for rho mixing 32.00 Mb ( 262144, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.107113 starting charge 40.99995, renormalised to 44.00000 negative rho (up, down): 1.150E-01 0.000E+00 Starting wfc are 34 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 149.6 secs per-process dynamical memory: 104.4 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.1 negative rho (up, down): 1.107E-01 0.000E+00 total cpu time spent up to now is 158.1 secs total energy = -417.63340446 Ry Harris-Foulkes estimate = -419.53688483 Ry estimated scf accuracy < 2.25595594 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 3.0 negative rho (up, down): 1.122E-01 0.000E+00 total cpu time spent up to now is 165.7 secs total energy = -417.84595716 Ry Harris-Foulkes estimate = -419.10037951 Ry estimated scf accuracy < 2.52828123 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-03, avg # of iterations = 2.5 negative rho (up, down): 1.138E-01 0.000E+00 total cpu time spent up to now is 173.1 secs total energy = -418.50804465 Ry Harris-Foulkes estimate = -418.61400765 Ry estimated scf accuracy < 0.26081277 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 negative rho (up, down): 1.155E-01 0.000E+00 total cpu time spent up to now is 180.4 secs total energy = -418.54514531 Ry Harris-Foulkes estimate = -418.54920668 Ry estimated scf accuracy < 0.00745114 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 188.0 secs total energy = -418.54721491 Ry Harris-Foulkes estimate = -418.54806678 Ry estimated scf accuracy < 0.00157428 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 2.8 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 195.5 secs total energy = -418.54760518 Ry Harris-Foulkes estimate = -418.54765282 Ry estimated scf accuracy < 0.00010524 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 202.8 secs total energy = -418.54762343 Ry Harris-Foulkes estimate = -418.54762357 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 4.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 210.5 secs total energy = -418.54762408 Ry Harris-Foulkes estimate = -418.54762416 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.9 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 218.0 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 225.5 secs total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-13, avg # of iterations = 2.4 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 232.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -50.1732 -19.0373 -19.0373 -19.0373 -10.9628 -10.9628 -10.9351 -10.9351 -10.9351 -7.6787 -6.7841 -6.7841 4.6957 6.6119 6.6119 6.6119 8.3616 8.3616 8.3616 8.9583 8.9583 8.9583 13.6240 13.6240 13.6240 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1731 -19.0794 -19.0360 -19.0360 -10.9606 -10.9567 -10.9367 -10.9367 -10.9350 -7.5578 -6.7839 -6.6388 4.2654 6.6518 6.6518 6.8384 8.1455 8.1455 8.2653 8.4448 8.9087 8.9087 13.6572 14.1298 14.1298 14.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.1614 -19.0334 -19.0334 -10.9562 -10.9447 -10.9398 -10.9398 -10.9347 -7.3842 -6.7836 -6.2387 3.7078 5.8550 6.7248 6.7248 7.7468 7.7468 8.0836 8.9006 8.9006 9.0369 12.6550 13.7258 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.2013 -19.0321 -19.0321 -10.9539 -10.9413 -10.9413 -10.9387 -10.9345 -7.3232 -6.7834 -5.9864 3.5073 5.1675 6.7540 6.7540 7.5788 7.5788 7.9974 8.9122 8.9122 9.8710 11.5800 13.7612 14.4104 14.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1729 -19.0785 -19.0774 -19.0347 -10.9570 -10.9528 -10.9394 -10.9369 -10.9363 -7.4249 -6.6964 -6.5883 3.9763 6.5551 6.7033 7.0044 7.6502 7.9861 8.1040 8.5011 8.7497 8.8037 13.8855 14.0467 14.2971 14.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1727 -19.1597 -19.0751 -19.0320 -10.9528 -10.9451 -10.9418 -10.9399 -10.9365 -7.2423 -6.6563 -6.2270 3.5256 5.8513 6.6757 6.8027 7.2188 7.6439 7.9800 8.5080 8.7367 9.2305 12.8017 14.1585 14.3103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1996 -19.0737 -19.0307 -10.9506 -10.9481 -10.9416 -10.9364 -10.9362 -7.1824 -6.6502 -5.9743 3.3466 5.1788 6.6290 6.8466 7.1010 7.4878 8.0840 8.4581 8.7340 9.6005 12.1764 14.1826 14.1890 14.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1570 -19.1559 -19.0293 -10.9562 -10.9473 -10.9405 -10.9399 -10.9338 -7.0731 -6.2811 -6.1663 3.1884 5.8011 5.9355 6.8984 6.9655 7.1079 7.3993 8.5556 8.9951 9.1000 13.0596 13.8940 13.9661 15.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1961 -19.1548 -19.0279 -10.9612 -10.9458 -10.9420 -10.9403 -10.9290 -7.0242 -6.2164 -5.9495 3.0349 5.1835 5.9193 6.7031 7.0470 7.1491 7.2731 8.5101 8.8970 9.1767 13.2002 13.6673 13.8371 15.5041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1943 -19.1943 -19.0265 -10.9676 -10.9442 -10.9422 -10.9422 -10.9248 -6.9794 -5.9369 -5.9369 2.8858 5.0468 5.4039 6.8613 6.8613 7.1564 7.1564 8.4404 8.5656 9.3708 13.3921 13.7047 13.7047 16.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1728 -19.0775 -19.0760 -19.0760 -10.9514 -10.9514 -10.9398 -10.9389 -10.9389 -7.2681 -6.5835 -6.5835 3.8026 6.4154 6.4154 7.1542 7.5604 7.5604 8.3975 8.3975 8.5938 8.6330 13.2036 14.7022 14.7022 14.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1725 -19.1581 -19.0740 -19.0733 -10.9486 -10.9460 -10.9430 -10.9405 -10.9382 -7.0553 -6.5738 -6.2140 3.4699 5.8539 6.0846 6.5615 7.3683 7.4684 7.9953 8.5030 8.6601 9.0555 12.5534 14.0108 14.7229 14.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1724 -19.1979 -19.0726 -19.0720 -10.9490 -10.9466 -10.9457 -10.9389 -10.9342 -6.9903 -6.5690 -5.9606 3.3211 5.1873 5.9184 6.6102 7.3423 7.6506 7.6672 8.5431 8.6446 9.2213 12.4763 13.5415 14.6907 14.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1722 -19.1554 -19.1545 -19.0709 -10.9545 -10.9442 -10.9438 -10.9419 -10.9331 -6.8272 -6.2541 -6.1525 3.3017 5.8087 5.8162 5.8390 6.2734 7.4389 8.2341 8.3288 8.6974 9.0129 12.6372 14.0747 14.4676 15.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1721 -19.1945 -19.1533 -19.0694 -10.9589 -10.9460 -10.9435 -10.9408 -10.9285 -6.7730 -6.1951 -5.9327 3.1994 5.1868 5.6813 5.8368 6.1578 7.5043 8.0136 8.4170 8.4391 9.1506 13.3200 13.4163 14.5036 15.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1929 -19.1929 -19.0680 -10.9644 -10.9457 -10.9457 -10.9391 -10.9246 -6.7252 -5.9186 -5.9186 3.1082 5.0467 5.4080 5.7695 5.7695 7.5386 7.7901 8.2917 8.2917 9.3706 13.8298 13.8298 13.9252 16.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1720 -19.1526 -19.1516 -19.1516 -10.9530 -10.9500 -10.9500 -10.9320 -10.9320 -6.3652 -6.1247 -6.1247 3.5123 5.2409 5.2409 5.7176 6.0811 6.0811 7.5924 8.9155 8.9155 9.0962 12.9148 14.5504 14.5504 16.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1718 -19.1915 -19.1507 -19.1502 -10.9560 -10.9530 -10.9496 -10.9316 -10.9270 -6.2663 -6.1107 -5.8987 3.5813 4.9773 5.1682 5.1967 5.9261 6.0712 7.0323 8.9929 9.0276 9.2056 13.7801 13.9178 14.8952 16.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1717 -19.1899 -19.1899 -19.1490 -10.9586 -10.9526 -10.9526 -10.9290 -10.9241 -6.1702 -5.8815 -5.8815 3.7649 4.9226 4.9226 5.0143 5.4163 6.0096 6.3148 9.1270 9.1270 9.3701 14.4086 14.4086 14.6532 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -50.1715 -19.1885 -19.1885 -19.1885 -10.9560 -10.9560 -10.9560 -10.9239 -10.9239 -5.8627 -5.8627 -5.8627 4.6219 4.6219 4.6219 4.8830 5.1272 5.4205 5.4205 9.3699 9.3699 9.3699 14.9170 14.9170 14.9170 17.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7256 ev ! total energy = -418.54762411 Ry Harris-Foulkes estimate = -418.54762411 Ry estimated scf accuracy < 7.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -89.07309884 Ry hartree contribution = 72.86578290 Ry xc contribution = -144.06780332 Ry ewald contribution = -258.27250484 Ry smearing contrib. (-TS) = -0.00000002 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 1.154E-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): 1.154E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.13 0.00000086 0.00000000 0.00000000 0.13 0.00 0.00 0.00000000 0.00000086 0.00000000 0.00 0.13 0.00 0.00000000 0.00000000 0.00000086 0.00 0.00 0.13 kinetic stress (kbar) 21207.71 0.00 0.00 0.00 21207.71 0.00 0.00 0.00 21207.71 local stress (kbar) 6452.03 -0.00 -0.00 -0.00 6452.03 0.00 -0.00 0.00 6452.03 nonloc. stress (kbar) -840.22 0.00 0.00 0.00 -840.22 0.00 0.00 0.00 -840.22 hartree stress (kbar) 7678.05 0.00 0.00 0.00 7678.05 -0.00 0.00 -0.00 7678.05 exc-cor stress (kbar) 22247.62 -0.00 -0.00 -0.00 22247.62 -0.00 -0.00 -0.00 22247.62 corecor stress (kbar) -29530.25 0.00 0.00 0.00 -29530.25 0.00 0.00 0.00 -29530.25 ewald stress (kbar) -27214.83 0.00 -0.00 0.00 -27214.83 -0.00 -0.00 -0.00 -27214.83 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 : 21.99s CPU 22.22s WALL ( 2 calls) electrons : 156.63s CPU 158.74s WALL ( 2 calls) forces : 21.71s CPU 21.87s WALL ( 2 calls) stress : 56.50s CPU 57.18s WALL ( 2 calls) Called by init_run: wfcinit : 0.81s CPU 0.82s WALL ( 2 calls) potinit : 2.76s CPU 2.81s WALL ( 2 calls) Called by electrons: c_bands : 19.67s CPU 19.88s WALL ( 21 calls) sum_band : 60.64s CPU 61.53s WALL ( 21 calls) v_of_rho : 4.72s CPU 4.88s WALL ( 23 calls) v_h : 0.29s CPU 0.32s WALL ( 23 calls) v_xc : 5.15s CPU 5.30s WALL ( 27 calls) newd : 77.34s CPU 78.21s WALL ( 23 calls) mix_rho : 0.70s CPU 0.70s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.59s WALL ( 144 calls) cegterg : 17.26s CPU 17.40s WALL ( 63 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 63 calls) addusdens : 54.98s CPU 55.80s WALL ( 21 calls) Called by *egterg: h_psi : 14.39s CPU 14.48s WALL ( 245 calls) s_psi : 0.82s CPU 0.84s WALL ( 245 calls) g_psi : 0.11s CPU 0.12s WALL ( 176 calls) cdiaghg : 0.34s CPU 0.32s WALL ( 239 calls) cegterg:over : 0.76s CPU 0.74s WALL ( 176 calls) cegterg:upda : 0.59s CPU 0.58s WALL ( 176 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 66 calls) Called by h_psi: h_psi:vloc : 12.68s CPU 12.76s WALL ( 245 calls) h_psi:vnl : 1.63s CPU 1.64s WALL ( 245 calls) add_vuspsi : 0.86s CPU 0.85s WALL ( 245 calls) General routines calbec : 1.08s CPU 1.10s WALL ( 320 calls) fft : 3.04s CPU 3.07s WALL ( 410 calls) ffts : 0.08s CPU 0.07s WALL ( 44 calls) fftw : 12.44s CPU 12.32s WALL ( 11130 calls) interpolate : 0.48s CPU 0.48s WALL ( 44 calls) Parallel routines fft_scatter : 2.14s CPU 2.22s WALL ( 11584 calls) PWSCF : 4m17.33s CPU 4m23.39s WALL This run was terminated on: 19: 5:52 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915884 resources: utime ~2080s, stime ~19s, Rss ~286632, inblocks ~220840, outblocks ~159657 ; . 249 aiida/nodes/e3/81/0bc9-179a-42a3-b34e-14cff28603f7/path/data-file.xml 6120596c9f53c420d0b9d4527313db0d 20c21a83a9fd91cb3d7e80af60acf99e89d89ad1 ? ? ;
T T F F None free 7.749249252866430E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.749249252866430E+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 Sn 1.187100000000000E+002 sn_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 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 34 26 4.400000000000000E+001 3.941570225712517E-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 ; . 250 aiida/nodes/e5/ . . ? ? . . 251 aiida/nodes/e5/d5/ . . ? ? . . 252 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/ . . ? ? . . 253 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/path/ . . ? ? . . 254 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/ . . ? ? . . 255 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/.aiida/ . . ? ? . . 256 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/.aiida/calcinfo.json 1862f72d3f62ebd8cacc7e1f99bf64b6 00e303e4e48f9fc50db2b68e0e1a1a2ac5940d69 ? ? '{"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/26/a7/17f0-9521-4e44-8b2a-2d2c06fec133/path/sn_pbesol_v1.uspp.F.UPF", "./pseudo/sn_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/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": "e5d59a9c-ad11-4289-b3a0-adf31c66c563"}' . 257 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/.aiida/job_tmpl.json ac6bc1be092adce2720c3c8e2125059b ef83a481002b53cc97fc9f5195f6071ec8a66704 ? ? '{"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-35483", "stdin_name": null}' . 258 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/_aiidasubmit.sh 9e1781cc77db2f2da6d2070f1d58e15a 551cb4e8df501807c1bec6cda81b36977f95f967 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-35483" #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' ; . 259 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/aiida.in e2692800887321adca9d073a9bec487b 652028abdf701466b60205a9e8ef90b2f85804ea ? ? ;&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 Sn 118.71 sn_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Sn 0.0000000000 0.0000000000 0.0000000000 Hf 2.0503630442 2.0503630442 2.0503630442 O 2.0503630442 2.0503630442 0.0000000000 O 2.0503630442 0.0000000000 2.0503630442 O 0.0000000000 2.0503630442 2.0503630442 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 0.0000000000 0.0000000000 0.0000000000 4.1007260883 ; . 260 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/out/ . . ? ? . . 261 aiida/nodes/e5/d5/9a9c-ad11-4289-b3a0-adf31c66c563/raw_input/pseudo/ . . ? ? . . 262 aiida/nodes/fc/ . . ? ? . . 263 aiida/nodes/fc/c3/ . . ? ? . . 264 aiida/nodes/fc/c3/965b-b17c-4fa6-9e88-0d0461b24e57/ . . ? ? . . 265 aiida/nodes/fc/c3/965b-b17c-4fa6-9e88-0d0461b24e57/path/ . . ? ? . .