#------------------------------------------------------------------------------ #$Date: 2016-11-21 12:43:45 +0200 (Mon, 21 Nov 2016) $ #$Revision: 1665 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000017.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_10000017 loop_ _publ_author_name 'Nicolas Mounet' 'Andrea Cepellotti' 'Andrius Merkys' 'Rickard Armiento' 'Giovanni Pizzi' _publ_section_title ; Tutorial material of "Tutorial on high-throughput computations: General methods and applications using AiiDA, June-July, 2016" ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'Al O3 Y' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.6792721229 _cell_length_b 3.6792721229 _cell_length_c 3.6792721229 _cod_data_source_file deposit.cif _cod_data_source_block 0 _cod_original_sg_symbol_H-M Pm-3m _tcod_computation_wallclock_time 163.12 _tcod_database_code 10000017 _tcod_software_executable_path /project/s337/espresso-svn-nicolas/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -2605.64460864 _dft_1e_energy -210.866651278 _dft_BZ_integration_grid_shift_X 0.0 _dft_BZ_integration_grid_shift_Y 0.0 _dft_BZ_integration_grid_shift_Z 0.0 _dft_BZ_integration_grid_X 6 _dft_BZ_integration_grid_Y 6 _dft_BZ_integration_grid_Z 6 _dft_BZ_integration_smearing_method Gaussian _dft_cell_valence_electrons 32.0 _dft_correlation_energy -657.836449091 _dft_ewald_energy -2142.89608115 _dft_fermi_energy 12.9433094194 _dft_hartree_energy 405.95457288 _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 Y1 0.0 0.0 0.0 Y Al1 0.5 0.5 0.5 Al 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' 752173e5-e8bc-403a-a0a9-af87153dd6ea ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 40a41588-e017-41e1-b763-86d47d04eaf7 ; ; ; ; ; ; 2 'cd 2; ./_aiidasubmit.sh' 8de55637-fe0d-42de-bda4-fa97e37cf6da ; ; ; ; ; ; 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 1001cc3a8da4d4bf2bd7de65b537ef20 5e3b0fe23ebe9aa23e8d295392624d7f216ff271 ? 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/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF", "./pseudo/y_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF", "./pseudo/al_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": "752173e5-e8bc-403a-a0a9-af87153dd6ea"}' . 3 0/.aiida/job_tmpl.json cad89b38ed1e288b56f18880587b7060 512fd81606a8b103de639aa989bb85da3703520f ? 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-34148", "stdin_name": null}' . 4 0/_aiidasubmit.sh 085ebb1279c53f877d2c589aa39882bd 8be17da9b9dea46c560edb02eaf3fe4d61d04314 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34148" #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 0a37a863c8604d2af8715ce330c6ef19 845fc10f8d373ea171a4ecfc58783006f81807b8 ? 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 Al 26.981538 al_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Y 88.90585 y_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Y 0.0000000000 0.0000000000 0.0000000000 Al 1.8582733450 1.8582733450 1.8582733450 O 1.8582733450 1.8582733450 0.0000000000 O 1.8582733450 0.0000000000 1.8582733450 O 0.0000000000 1.8582733450 1.8582733450 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7165466900 0.0000000000 0.0000000000 0.0000000000 3.7165466900 0.0000000000 0.0000000000 0.0000000000 3.7165466900 ; . 6 0/out/ . . ? input . . 7 0/pseudo/ . . ? input . . 8 0/aiida.out a3f555bb7be82435599ab2def1860348 bc5fc570e88102ea31c4fa4fb1f4a34414230a98 ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:37:28 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 2361 949 293 86119 21823 3695 bravais-lattice index = 0 lattice parameter (alat) = 7.0233 a.u. unit-cell volume = 346.4299 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 7.023255 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 86119 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21823 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 2800, 20) NL pseudopotentials 2.82 Mb ( 2800, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.66 Mb ( 86119) G-vector shells 0.66 Mb ( 86119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 2800, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.044033 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.404E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 58.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 4.437E-02 0.000E+00 total cpu time spent up to now is 12.2 secs total energy = -190.93677470 Ry Harris-Foulkes estimate = -191.87472372 Ry estimated scf accuracy < 1.22414053 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.8 negative rho (up, down): 4.407E-02 0.000E+00 total cpu time spent up to now is 15.1 secs total energy = -191.00289232 Ry Harris-Foulkes estimate = -191.98414145 Ry estimated scf accuracy < 2.22570736 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 2.9 negative rho (up, down): 4.445E-02 0.000E+00 total cpu time spent up to now is 17.9 secs total energy = -191.50731214 Ry Harris-Foulkes estimate = -191.52188658 Ry estimated scf accuracy < 0.03914286 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.1 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 20.6 secs total energy = -191.50724995 Ry Harris-Foulkes estimate = -191.51098677 Ry estimated scf accuracy < 0.00715366 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 3.0 negative rho (up, down): 4.527E-02 0.000E+00 total cpu time spent up to now is 23.5 secs total energy = -191.50913595 Ry Harris-Foulkes estimate = -191.50935617 Ry estimated scf accuracy < 0.00048428 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.6 negative rho (up, down): 4.525E-02 0.000E+00 total cpu time spent up to now is 26.3 secs total energy = -191.50919704 Ry Harris-Foulkes estimate = -191.50920626 Ry estimated scf accuracy < 0.00001625 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 2.9 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 29.1 secs total energy = -191.50920178 Ry Harris-Foulkes estimate = -191.50920193 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-10, avg # of iterations = 2.5 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 32.0 secs total energy = -191.50920187 Ry Harris-Foulkes estimate = -191.50920187 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.1 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 34.7 secs total energy = -191.50920187 Ry Harris-Foulkes estimate = -191.50920187 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 2.0 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 37.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -30.7337 -10.6195 -10.6195 -10.6195 -7.9980 -5.3279 -5.3279 5.6094 5.6094 5.6094 9.4123 9.4123 9.4123 10.2804 10.2804 10.2804 13.6649 13.6649 15.4513 15.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2705 PWs) bands (ev): -30.7295 -10.7836 -10.6103 -10.6103 -7.7375 -5.4517 -5.3070 5.6408 5.6408 5.7343 8.9274 9.1585 9.1585 9.6670 10.1111 10.1111 14.1100 14.3872 15.5518 16.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2741 PWs) bands (ev): -30.7211 -11.0624 -10.5917 -10.5917 -7.1448 -5.8277 -5.2647 5.6948 5.6948 6.1841 8.2046 8.4334 8.7893 8.7893 9.7528 9.7528 15.1880 15.6348 15.7714 17.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2730 PWs) bands (ev): -30.7168 -11.1852 -10.5823 -10.5823 -6.5852 -6.2993 -5.2432 5.7155 5.7155 6.7857 7.5018 7.9101 8.6689 8.6689 9.5537 9.5537 15.8877 15.8926 16.2229 17.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2714 PWs) bands (ev): -30.7254 -10.8073 -10.7093 -10.6013 -7.5196 -5.4771 -5.3860 5.2669 5.7042 6.3191 8.2121 8.9091 9.1373 9.3404 9.9070 10.2193 14.5683 14.6598 16.1148 16.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2721 PWs) bands (ev): -30.7171 -11.0243 -10.7039 -10.5831 -7.0112 -5.7924 -5.3938 5.2270 5.8318 6.8764 7.3699 8.3588 8.5392 9.3006 9.4685 9.9581 15.4417 15.7561 16.3095 17.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2736 PWs) bands (ev): -30.7129 -11.1348 -10.6866 -10.5740 -6.5533 -6.1835 -5.3842 5.3571 5.8938 6.7773 7.3237 7.9592 8.4250 9.2159 9.4970 9.5205 16.1521 16.3823 16.3979 17.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2706 PWs) bands (ev): -30.7091 -10.9693 -10.8860 -10.5659 -6.7049 -5.7396 -5.6944 4.9586 6.1681 6.3147 7.7792 8.1292 8.3828 8.8338 9.3565 10.3016 15.7141 16.6879 16.9704 17.3653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2704 PWs) bands (ev): -30.7050 -11.0288 -10.8814 -10.5572 -6.4712 -5.9628 -5.6844 4.9522 5.8722 6.3895 7.9980 8.1489 8.3890 8.4219 9.3370 10.3593 16.2683 16.5784 17.2949 17.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2704 PWs) bands (ev): -30.7011 -10.9730 -10.9730 -10.5488 -6.4087 -5.8566 -5.8566 4.8025 5.5262 6.8640 7.8073 7.8073 8.6188 8.6188 9.1547 10.6616 16.2440 16.3334 17.9085 17.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2731 PWs) bands (ev): -30.7213 -10.8220 -10.6918 -10.6918 -7.3376 -5.4845 -5.4845 4.8545 6.3743 6.3743 8.1801 8.1801 8.4103 9.7448 10.1167 10.1167 14.8049 14.8049 16.1425 16.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2729 PWs) bands (ev): -30.7131 -10.9884 -10.7123 -10.6565 -6.9019 -5.7858 -5.5002 4.7090 6.4938 7.0253 7.3873 7.4983 8.3638 9.7128 9.8285 9.8900 15.5656 15.6552 16.5472 17.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2714 PWs) bands (ev): -30.7090 -11.0866 -10.6983 -10.6385 -6.5170 -6.1173 -5.5085 4.7883 6.5611 6.6918 7.2500 7.4149 8.8844 9.2131 9.6597 9.7121 16.0414 16.3645 17.0964 17.2178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2719 PWs) bands (ev): -30.7052 -10.9365 -10.8530 -10.6443 -6.6383 -5.7974 -5.7525 4.3513 6.4408 6.9622 7.4179 7.6429 8.1923 9.6297 9.7820 10.3155 15.8302 16.2501 16.5822 17.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2710 PWs) bands (ev): -30.7013 -10.9857 -10.8512 -10.6285 -6.4255 -5.9944 -5.7771 4.2796 6.0794 7.1283 7.2785 7.6526 8.7696 9.3070 9.6775 10.4104 16.3656 16.4441 16.7286 17.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2708 PWs) bands (ev): -30.6974 -10.9326 -10.9326 -10.6143 -6.3550 -5.9372 -5.9372 4.0977 5.8132 7.3258 7.3258 7.6451 9.1629 9.3506 9.3506 10.7142 16.0852 16.5234 17.2412 17.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2698 PWs) bands (ev): -30.6976 -10.8790 -10.7849 -10.7849 -6.4685 -5.9153 -5.9153 3.7270 6.5622 6.9888 6.9888 8.3027 8.3027 10.1646 10.1646 10.4759 16.0570 16.0570 16.1087 17.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2710 PWs) bands (ev): -30.6938 -10.8956 -10.8060 -10.7496 -6.3214 -6.0636 -5.9754 3.5039 6.4246 6.8346 7.0401 8.3602 8.9493 10.1622 10.2115 10.5984 16.0532 16.1136 16.3398 16.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2720 PWs) bands (ev): -30.6900 -10.8485 -10.8485 -10.7421 -6.2430 -6.1011 -6.1011 3.2064 6.4200 6.8889 6.8889 8.7216 9.1795 10.3726 10.3726 10.8244 15.6973 16.0551 16.0551 16.9708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2800 PWs) bands (ev): -30.6863 -10.8046 -10.8046 -10.8046 -6.1845 -6.1845 -6.1845 2.8558 6.7435 6.7435 6.7435 9.1877 9.1877 10.8823 10.8823 10.8823 15.4639 15.4639 15.4639 17.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2869 ev ! total energy = -191.50920187 Ry Harris-Foulkes estimate = -191.50920187 Ry estimated scf accuracy < 4.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -17.76728197 Ry hartree contribution = 30.42127185 Ry xc contribution = -48.24284180 Ry ewald contribution = -155.92034995 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.524E-02 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): 4.524E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -61.34 -0.00041695 0.00000000 0.00000000 -61.34 0.00 0.00 0.00000000 -0.00041695 0.00000000 0.00 -61.34 0.00 0.00000000 0.00000000 -0.00041695 0.00 0.00 -61.34 kinetic stress (kbar) 19481.62 0.00 0.00 0.00 19481.62 0.00 0.00 0.00 19481.62 local stress (kbar) -4256.72 -0.00 -0.00 -0.00 -4256.72 0.00 -0.00 0.00 -4256.72 nonloc. stress (kbar) 7685.98 0.00 0.00 0.00 7685.98 0.00 0.00 0.00 7685.98 hartree stress (kbar) 4305.94 0.00 0.00 0.00 4305.94 0.00 0.00 0.00 4305.94 exc-cor stress (kbar) 1465.12 0.00 0.00 0.00 1465.12 0.00 0.00 0.00 1465.12 corecor stress (kbar) -6673.70 -0.00 -0.00 -0.00 -6673.70 -0.00 -0.00 -0.00 -6673.70 ewald stress (kbar) -22069.56 -0.00 -0.00 -0.00 -22069.56 -0.00 -0.00 -0.00 -22069.56 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 = -191.5092018671 Ry new trust radius = 0.0388025535 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 335.70918 a.u.^3 ( 49.74697 Ang^3 ) CELL_PARAMETERS (angstrom) 3.677806458 0.000000000 0.000000000 0.000000000 3.677806458 0.000000000 0.000000000 0.000000000 3.677806458 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.838903229 1.838903229 1.838903229 O 1.838903229 1.838903229 0.000000000 O 1.838903229 0.000000000 1.838903229 O 0.000000000 1.838903229 1.838903229 Writing output data file aiida.save Check: negative starting charge= -0.044033 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.043977 negative rho (up, down): 4.378E-02 0.000E+00 extrapolated charge 30.97830, renormalised to 32.00000 total cpu time spent up to now is 72.9 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 4.617E-02 0.000E+00 total cpu time spent up to now is 76.1 secs total energy = -191.41080485 Ry Harris-Foulkes estimate = -192.00385796 Ry estimated scf accuracy < 0.07843035 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 3.9 negative rho (up, down): 4.577E-02 0.000E+00 total cpu time spent up to now is 79.1 secs total energy = -191.48562697 Ry Harris-Foulkes estimate = -191.61717212 Ry estimated scf accuracy < 0.41321489 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.9 negative rho (up, down): 4.551E-02 0.000E+00 total cpu time spent up to now is 81.9 secs total energy = -191.51487174 Ry Harris-Foulkes estimate = -191.52255902 Ry estimated scf accuracy < 0.03936497 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 negative rho (up, down): 4.533E-02 0.000E+00 total cpu time spent up to now is 84.6 secs total energy = -191.51071168 Ry Harris-Foulkes estimate = -191.51578084 Ry estimated scf accuracy < 0.01765842 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 1.9 negative rho (up, down): 4.526E-02 0.000E+00 total cpu time spent up to now is 87.4 secs total energy = -191.51133445 Ry Harris-Foulkes estimate = -191.51206616 Ry estimated scf accuracy < 0.00257086 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-06, avg # of iterations = 1.9 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 90.1 secs total energy = -191.51126836 Ry Harris-Foulkes estimate = -191.51151873 Ry estimated scf accuracy < 0.00048471 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.6 negative rho (up, down): 4.521E-02 0.000E+00 total cpu time spent up to now is 92.9 secs total energy = -191.51140105 Ry Harris-Foulkes estimate = -191.51141726 Ry estimated scf accuracy < 0.00002781 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 2.4 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 95.7 secs total energy = -191.51141550 Ry Harris-Foulkes estimate = -191.51141198 Ry estimated scf accuracy < 0.00000522 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.5 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 98.5 secs total energy = -191.51140584 Ry Harris-Foulkes estimate = -191.51141678 Ry estimated scf accuracy < 0.00002303 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.1 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 101.4 secs total energy = -191.51141044 Ry Harris-Foulkes estimate = -191.51141048 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 2.1 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 104.2 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 107.0 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 3.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 110.0 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141047 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 3.7 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 112.9 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 115.6 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 118.4 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 8.9E-10 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 121.1 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-13, avg # of iterations = 2.7 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 123.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -30.1417 -10.0397 -10.0397 -10.0397 -7.7396 -4.9383 -4.9383 5.9407 5.9407 5.9407 9.8126 9.8126 9.8126 10.7486 10.7486 10.7486 14.1647 14.1647 15.9996 15.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2705 PWs) bands (ev): -30.1367 -10.2421 -10.0290 -10.0290 -7.4436 -5.0618 -4.9154 5.9685 5.9685 6.0737 9.3051 9.5485 9.5485 10.1323 10.5708 10.5708 14.6279 14.9197 16.1066 16.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3368 ( 2741 PWs) bands (ev): -30.1268 -10.5710 -10.0073 -10.0073 -6.7994 -5.4455 -4.8688 6.0121 6.0121 6.5503 8.5514 8.8746 9.1729 9.1729 10.1926 10.1926 15.7553 16.2222 16.3415 17.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5053 ( 2730 PWs) bands (ev): -30.1218 -10.7122 -9.9964 -9.9964 -6.1777 -5.9648 -4.8451 6.0258 6.0258 7.1900 7.9053 8.2446 9.0563 9.0563 9.9809 9.9809 16.4719 16.4961 16.8373 18.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2714 PWs) bands (ev): -30.1318 -10.2741 -10.1454 -10.0185 -7.2011 -5.0845 -4.9973 5.5888 6.0307 6.6731 8.5744 9.2873 9.5803 9.7389 10.3567 10.6828 15.1025 15.2013 16.7011 16.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3368 ( 2721 PWs) bands (ev): -30.1221 -10.5250 -10.1407 -9.9974 -6.6544 -5.4080 -5.0046 5.5554 6.1531 7.2423 7.7293 8.7612 8.9079 9.7040 9.8953 10.4063 16.0152 16.3466 16.9100 17.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5053 ( 2736 PWs) bands (ev): -30.1172 -10.6514 -10.1201 -9.9868 -6.1567 -5.8295 -4.9946 5.6966 6.2103 7.1210 7.7138 8.3336 8.7973 9.6274 9.9247 9.9361 16.7642 17.0050 17.0055 18.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368 0.3368 ( 2706 PWs) bands (ev): -30.1126 -10.4579 -10.3522 -9.9774 -6.3383 -5.3400 -5.3253 5.3010 6.4989 6.6391 8.1748 8.4773 8.7837 9.2312 9.7767 10.7494 16.2982 17.3182 17.6362 18.0263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368-0.5053 ( 2704 PWs) bands (ev): -30.1079 -10.5223 -10.3477 -9.9673 -6.1118 -5.5748 -5.2977 5.3115 6.1753 6.7257 8.3454 8.5511 8.7938 8.7971 9.7640 10.8036 16.8753 17.2293 17.9564 18.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5053-0.5053 ( 2704 PWs) bands (ev): -30.1033 -10.4534 -10.4534 -9.9576 -6.0866 -5.4534 -5.4534 5.1673 5.8143 7.2312 8.1440 8.1440 9.0373 9.0373 9.5756 11.1173 16.8825 16.9419 18.5983 18.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2731 PWs) bands (ev): -30.1271 -10.2931 -10.1245 -10.1245 -7.0028 -5.0949 -5.0949 5.1624 6.7272 6.7272 8.5360 8.5360 8.8357 10.1587 10.5734 10.5734 15.3468 15.3468 16.7590 17.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3368 ( 2729 PWs) bands (ev): -30.1174 -10.4818 -10.1517 -10.0820 -6.5398 -5.4014 -5.1168 5.0239 6.8419 7.3934 7.7683 7.8403 8.7422 10.1267 10.2740 10.3292 16.1435 16.2355 17.1823 17.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5053 ( 2714 PWs) bands (ev): -30.1126 -10.5934 -10.1355 -10.0604 -6.1280 -5.7528 -5.1284 5.1185 6.9042 7.0349 7.5912 7.7973 9.2925 9.6311 10.0704 10.1419 16.6480 16.9780 17.7445 17.8944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368 0.3368 ( 2719 PWs) bands (ev): -30.1082 -10.4183 -10.3125 -10.0681 -6.2725 -5.4093 -5.3848 4.6738 6.7731 7.3248 7.7806 8.0122 8.5769 10.0579 10.2134 10.7603 16.4204 16.8621 17.2350 18.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368-0.5053 ( 2710 PWs) bands (ev): -30.1035 -10.4704 -10.3115 -10.0492 -6.0656 -5.6131 -5.4038 4.6134 6.3942 7.4886 7.6307 8.0319 9.1783 9.7229 10.1065 10.8554 16.9812 17.0923 17.3650 17.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5053-0.5053 ( 2708 PWs) bands (ev): -30.0990 -10.4049 -10.4049 -10.0324 -6.0287 -5.5491 -5.5491 4.4334 6.1194 7.6781 7.6781 8.0370 9.5843 9.7700 9.7700 11.1719 16.7192 17.1397 17.9157 17.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368 0.3368 ( 2698 PWs) bands (ev): -30.0992 -10.3477 -10.2298 -10.2298 -6.1071 -5.5511 -5.5511 4.0407 6.9030 7.3432 7.3432 8.7017 8.7017 10.6089 10.6089 10.9216 16.6684 16.6684 16.7506 18.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368-0.5053 ( 2710 PWs) bands (ev): -30.0947 -10.3609 -10.2569 -10.1867 -5.9669 -5.6980 -5.6237 3.8160 6.7602 7.1888 7.4002 8.7635 9.3674 10.6060 10.6532 11.0496 16.6930 16.7421 16.9820 17.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368-0.5053-0.5053 ( 2720 PWs) bands (ev): -30.0903 -10.3029 -10.3029 -10.1780 -5.9077 -5.7443 -5.7443 3.5099 6.7636 7.2487 7.2487 9.1365 9.6018 10.8202 10.8202 11.2867 16.3210 16.6926 16.6926 17.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5053-0.5053-0.5053 ( 2800 PWs) bands (ev): -30.0860 -10.2490 -10.2490 -10.2490 -5.8442 -5.8442 -5.8442 3.1463 7.1065 7.1065 7.1065 9.6106 9.6106 11.3471 11.3471 11.3471 16.0821 16.0821 16.0821 17.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9696 ev ! total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 1.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.40845441 Ry hartree contribution = 29.81419937 Ry xc contribution = -48.35441604 Ry ewald contribution = -157.56273939 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 2.46 0.00001674 0.00000000 0.00000000 2.46 0.00 0.00 0.00000000 0.00001674 0.00000000 0.00 2.46 0.00 0.00000000 0.00000000 0.00001674 0.00 0.00 2.46 kinetic stress (kbar) 20185.40 0.00 0.00 0.00 20185.40 0.00 0.00 0.00 20185.40 local stress (kbar) -4074.09 -0.00 -0.00 -0.00 -4074.09 -0.00 -0.00 -0.00 -4074.09 nonloc. stress (kbar) 7942.44 0.00 0.00 0.00 7942.44 0.00 0.00 0.00 7942.44 hartree stress (kbar) 4354.78 0.00 0.00 0.00 4354.78 0.00 0.00 0.00 4354.78 exc-cor stress (kbar) 1499.05 0.00 0.00 0.00 1499.05 -0.00 0.00 -0.00 1499.05 corecor stress (kbar) -6890.87 -0.00 -0.00 -0.00 -6890.87 -0.00 -0.00 -0.00 -6890.87 ewald stress (kbar) -23014.24 -0.00 -0.00 -0.00 -23014.24 -0.00 -0.00 -0.00 -23014.24 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 = -191.5092018671 Ry enthalpy new = -191.5114104609 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0014603515 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 Writing output data file aiida.save Check: negative starting charge= -0.043977 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.043980 negative rho (up, down): 4.524E-02 0.000E+00 extrapolated charge 32.03822, renormalised to 32.00000 total cpu time spent up to now is 159.8 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 4.515E-02 0.000E+00 total cpu time spent up to now is 162.6 secs total energy = -191.51127365 Ry Harris-Foulkes estimate = -191.49356967 Ry estimated scf accuracy < 0.00010719 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 3.9 negative rho (up, down): 4.517E-02 0.000E+00 total cpu time spent up to now is 165.6 secs total energy = -191.51138463 Ry Harris-Foulkes estimate = -191.51155792 Ry estimated scf accuracy < 0.00053695 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 2.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 168.4 secs total energy = -191.51141777 Ry Harris-Foulkes estimate = -191.51142978 Ry estimated scf accuracy < 0.00005785 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 171.1 secs total energy = -191.51141359 Ry Harris-Foulkes estimate = -191.51141933 Ry estimated scf accuracy < 0.00002331 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 1.8 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 173.9 secs total energy = -191.51141320 Ry Harris-Foulkes estimate = -191.51141500 Ry estimated scf accuracy < 0.00000519 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 176.6 secs total energy = -191.51141368 Ry Harris-Foulkes estimate = -191.51141375 Ry estimated scf accuracy < 0.00000039 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 179.4 secs total energy = -191.51141361 Ry Harris-Foulkes estimate = -191.51141370 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 2.2 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 182.2 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 7.4E-11 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 4.3 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 185.2 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 2.4 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 188.1 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 3.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 191.0 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 193.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9533 -4.9533 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9785 15.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2705 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0606 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6079 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3367 ( 2741 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7334 16.1996 16.3196 17.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5051 ( 2730 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1936 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2714 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7236 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3367 ( 2721 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0196 5.5428 6.1407 7.2282 7.7154 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8869 17.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5051 ( 2736 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6115 9.9082 9.9200 16.7407 16.9810 16.9821 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367 0.3367 ( 2706 PWs) bands (ev): -30.1355 -10.4774 -10.3726 -10.0000 -6.3526 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2158 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367-0.5051 ( 2704 PWs) bands (ev): -30.1308 -10.5416 -10.3680 -9.9900 -6.1257 -5.5898 -5.3126 5.2977 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5051-0.5051 ( 2704 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5717 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2731 PWs) bands (ev): -30.1498 -10.3132 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3367 ( 2729 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1107 10.2568 10.3122 16.1212 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5051 ( 2714 PWs) bands (ev): -30.1355 -10.6121 -10.1571 -10.0826 -6.1432 -5.7669 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1253 16.6246 16.9544 17.7195 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367 0.3367 ( 2719 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4243 -5.3989 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367-0.5051 ( 2710 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7068 10.0900 10.8382 16.9575 17.0673 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5051-0.5051 ( 2708 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6947 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367 0.3367 ( 2698 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1211 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367-0.5051 ( 2710 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2083 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367-0.5051-0.5051 ( 2720 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5855 10.8029 10.8029 11.2689 16.2969 16.6680 16.6680 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5051-0.5051-0.5051 ( 2800 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5943 9.5943 11.3292 11.3292 11.3292 16.0582 16.0582 16.0582 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 3.9E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49851035 Ry hartree contribution = 29.83718075 Ry xc contribution = -48.35011093 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.519E-02 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): 4.519E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.12 -0.00000082 0.00000000 0.00000000 -0.12 0.00 0.00 0.00000000 -0.00000082 0.00000000 0.00 -0.12 0.00 0.00000000 0.00000000 -0.00000082 0.00 0.00 -0.12 kinetic stress (kbar) 20158.12 0.00 0.00 0.00 20158.12 0.00 0.00 0.00 20158.12 local stress (kbar) -4081.36 0.00 0.00 0.00 -4081.36 0.00 0.00 0.00 -4081.36 nonloc. stress (kbar) 7932.51 0.00 0.00 0.00 7932.51 0.00 0.00 0.00 7932.51 hartree stress (kbar) 4352.93 0.00 -0.00 0.00 4352.93 0.00 -0.00 0.00 4352.93 exc-cor stress (kbar) 1497.75 -0.00 -0.00 -0.00 1497.75 -0.00 -0.00 -0.00 1497.75 corecor stress (kbar) -6882.48 0.00 -0.00 0.00 -6882.48 -0.00 -0.00 -0.00 -6882.48 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 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 = -191.5114136501 Ry Begin final coordinates new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 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 2313 933 285 83599 21079 3575 bravais-lattice index = 0 lattice parameter (alat) = 7.0233 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.023255 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) = ( 0.989971 0.000000 0.000000 ) a(2) = ( 0.000000 0.989971 0.000000 ) a(3) = ( 0.000000 0.000000 0.989971 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.010131 0.000000 0.000000 ) b(2) = ( 0.000000 1.010131 0.000000 ) b(3) = ( 0.000000 0.000000 1.010131 ) PseudoPot. # 1 for Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.4949853 0.4949853 0.4949853 ) 3 O tau( 3) = ( 0.4949853 0.4949853 0.0000000 ) 4 O tau( 4) = ( 0.4949853 0.0000000 0.4949853 ) 5 O tau( 5) = ( 0.0000000 0.4949853 0.4949853 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 0.1683552), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3367103), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5050655), wk = 0.0277778 k( 5) = ( 0.0000000 0.1683552 0.1683552), wk = 0.1111111 k( 6) = ( 0.0000000 0.1683552 0.3367103), wk = 0.2222222 k( 7) = ( 0.0000000 0.1683552 -0.5050655), wk = 0.1111111 k( 8) = ( 0.0000000 0.3367103 0.3367103), wk = 0.1111111 k( 9) = ( 0.0000000 0.3367103 -0.5050655), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5050655 -0.5050655), wk = 0.0277778 k( 11) = ( 0.1683552 0.1683552 0.1683552), wk = 0.0740741 k( 12) = ( 0.1683552 0.1683552 0.3367103), wk = 0.2222222 k( 13) = ( 0.1683552 0.1683552 -0.5050655), wk = 0.1111111 k( 14) = ( 0.1683552 0.3367103 0.3367103), wk = 0.2222222 k( 15) = ( 0.1683552 0.3367103 -0.5050655), wk = 0.2222222 k( 16) = ( 0.1683552 -0.5050655 -0.5050655), wk = 0.0555556 k( 17) = ( 0.3367103 0.3367103 0.3367103), wk = 0.0740741 k( 18) = ( 0.3367103 0.3367103 -0.5050655), wk = 0.1111111 k( 19) = ( 0.3367103 -0.5050655 -0.5050655), wk = 0.0555556 k( 20) = ( -0.5050655 -0.5050655 -0.5050655), 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.043979 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.399E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 222.4 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.8 negative rho (up, down): 4.430E-02 0.000E+00 total cpu time spent up to now is 225.8 secs total energy = -190.95849021 Ry Harris-Foulkes estimate = -191.88184389 Ry estimated scf accuracy < 1.20512091 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 3.6 negative rho (up, down): 4.414E-02 0.000E+00 total cpu time spent up to now is 228.6 secs total energy = -191.05209620 Ry Harris-Foulkes estimate = -191.95346560 Ry estimated scf accuracy < 2.00376579 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 2.9 negative rho (up, down): 4.453E-02 0.000E+00 total cpu time spent up to now is 231.3 secs total energy = -191.50840149 Ry Harris-Foulkes estimate = -191.52189054 Ry estimated scf accuracy < 0.03380417 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.0 negative rho (up, down): 4.513E-02 0.000E+00 total cpu time spent up to now is 233.9 secs total energy = -191.51023873 Ry Harris-Foulkes estimate = -191.51236329 Ry estimated scf accuracy < 0.00422736 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.8 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 236.7 secs total energy = -191.51131856 Ry Harris-Foulkes estimate = -191.51147294 Ry estimated scf accuracy < 0.00033004 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 239.3 secs total energy = -191.51136320 Ry Harris-Foulkes estimate = -191.51136836 Ry estimated scf accuracy < 0.00000907 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 242.0 secs total energy = -191.51136600 Ry Harris-Foulkes estimate = -191.51136611 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-10, avg # of iterations = 2.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 244.8 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136608 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 247.4 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 2.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 250.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7305 10.7305 10.7305 14.1455 14.1455 15.9786 17.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2645 PWs) bands (ev): -30.1594 -10.2627 -10.0513 -10.0513 -7.4550 -5.0769 -4.9305 5.9558 5.9558 6.0605 9.2905 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3367 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5051 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.7495 17.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3367 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5051 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367 0.3367 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367-0.5051 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5051-0.5051 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9802 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3367 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5051 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367 0.3367 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367-0.5051 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5051-0.5051 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367 0.3367 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6862 8.6862 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367-0.5051 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367-0.5051-0.5051 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2970 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5051-0.5051-0.5051 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3292 11.3292 11.3292 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 9.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49842653 Ry hartree contribution = 29.83712935 Ry xc contribution = -48.35009576 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000240 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000240 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000240 0.00 0.00 -0.35 kinetic stress (kbar) 20158.28 0.00 0.00 0.00 20158.28 0.00 0.00 0.00 20158.28 local stress (kbar) -4081.29 -0.00 0.00 -0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 -0.00 -0.00 -0.00 1497.76 -0.00 -0.00 -0.00 1497.76 corecor stress (kbar) -6882.48 0.00 -0.00 0.00 -6882.48 -0.00 -0.00 -0.00 -6882.48 ewald stress (kbar) -22977.59 -0.00 -0.00 -0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 11.98s CPU 12.16s WALL ( 2 calls) electrons : 139.06s CPU 140.94s WALL ( 4 calls) update_pot : 16.48s CPU 16.60s WALL ( 2 calls) forces : 27.54s CPU 27.69s WALL ( 4 calls) stress : 59.50s CPU 60.02s WALL ( 4 calls) Called by init_run: wfcinit : 0.44s CPU 0.45s WALL ( 2 calls) potinit : 2.04s CPU 2.09s WALL ( 2 calls) Called by electrons: c_bands : 24.17s CPU 24.47s WALL ( 50 calls) sum_band : 46.99s CPU 47.57s WALL ( 50 calls) v_of_rho : 9.33s CPU 9.56s WALL ( 54 calls) v_h : 0.66s CPU 0.64s WALL ( 54 calls) v_xc : 9.84s CPU 10.10s WALL ( 62 calls) newd : 61.04s CPU 61.55s WALL ( 54 calls) mix_rho : 1.41s CPU 1.43s WALL ( 50 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.65s WALL ( 330 calls) cegterg : 21.66s CPU 21.88s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 150 calls) addusdens : 39.07s CPU 39.60s WALL ( 50 calls) Called by *egterg: h_psi : 18.17s CPU 18.30s WALL ( 545 calls) s_psi : 0.90s CPU 0.88s WALL ( 545 calls) g_psi : 0.13s CPU 0.15s WALL ( 389 calls) cdiaghg : 0.39s CPU 0.41s WALL ( 533 calls) cegterg:over : 0.76s CPU 0.76s WALL ( 389 calls) cegterg:upda : 0.52s CPU 0.59s WALL ( 389 calls) cegterg:last : 0.29s CPU 0.28s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 16.39s CPU 16.47s WALL ( 545 calls) h_psi:vnl : 1.70s CPU 1.74s WALL ( 545 calls) add_vuspsi : 0.86s CPU 0.91s WALL ( 545 calls) General routines calbec : 1.20s CPU 1.20s WALL ( 719 calls) fft : 6.17s CPU 6.29s WALL ( 950 calls) ffts : 0.12s CPU 0.11s WALL ( 104 calls) fftw : 15.09s CPU 15.17s WALL ( 19264 calls) interpolate : 0.96s CPU 0.96s WALL ( 104 calls) Parallel routines fft_scatter : 2.88s CPU 2.91s WALL ( 20318 calls) PWSCF : 4m17.30s CPU 4m22.26s WALL This run was terminated on: 18:41:50 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915540 resources: utime ~2078s, stime ~14s, Rss ~135504, inblocks ~191319, outblocks ~152167 ; . 9 0/data-file.xml 3e9bc3d4d295a0e185ca51d144c8ee3f 7b9bca444c68e7db60953a44077034583061b638 ? output ;
T T F F None free 7.023255404182637E+000 7.023255404182637E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680728419E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680728419E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680728419E+000 1.010130962268782E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.010130962268782E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.010130962268782E+000 5 3 Al 2.698153800000000E+001 al_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Y 8.890585000000000E+001 y_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 2666 F 83599 21079 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 29 20 3.200000000000000E+001 4.756579906055398E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.683551603781303E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.367103207562607E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.050654811343910E-001 2.777777777777777E-002 0.000000000000000E+000 1.683551603781303E-001 1.683551603781303E-001 1.111111111111111E-001 0.000000000000000E+000 1.683551603781303E-001 3.367103207562607E-001 2.222222222222222E-001 0.000000000000000E+000 1.683551603781303E-001 -5.050654811343910E-001 1.111111111111111E-001 0.000000000000000E+000 3.367103207562607E-001 3.367103207562607E-001 1.111111111111111E-001 0.000000000000000E+000 3.367103207562607E-001 -5.050654811343910E-001 1.111111111111111E-001 0.000000000000000E+000 -5.050654811343910E-001 -5.050654811343910E-001 2.777777777777777E-002 1.683551603781303E-001 1.683551603781303E-001 1.683551603781303E-001 7.407407407407406E-002 1.683551603781303E-001 1.683551603781303E-001 3.367103207562607E-001 2.222222222222222E-001 1.683551603781303E-001 1.683551603781303E-001 -5.050654811343910E-001 1.111111111111111E-001 1.683551603781303E-001 3.367103207562607E-001 3.367103207562607E-001 2.222222222222222E-001 1.683551603781303E-001 3.367103207562607E-001 -5.050654811343910E-001 2.222222222222222E-001 1.683551603781303E-001 -5.050654811343910E-001 -5.050654811343910E-001 5.555555555555554E-002 3.367103207562607E-001 3.367103207562607E-001 3.367103207562607E-001 7.407407407407406E-002 3.367103207562607E-001 3.367103207562607E-001 -5.050654811343910E-001 1.111111111111111E-001 3.367103207562607E-001 -5.050654811343910E-001 -5.050654811343910E-001 5.555555555555554E-002 -5.050654811343910E-001 -5.050654811343910E-001 -5.050654811343910E-001 9.259259259259257E-003 2666 2601 2645 2657 2666 2650 2638 2642 2636 2632 2624 2659 2634 2620 2631 2634 2636 2644 2620 2624 2608 ; . 10 1/ . . ? ? . . 11 1/.aiida/ . . ? input . . 12 1/.aiida/calcinfo.json 0da323e88c881202d4aaf54a89a2f7bb b8a4afda0b357d9edc7fba8418fd40b562ab215c ? 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/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF", "./pseudo/y_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF", "./pseudo/al_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": "40a41588-e017-41e1-b763-86d47d04eaf7"}' . 13 1/.aiida/job_tmpl.json 6b9f85d8e1db6dba10405407beae119f 6e1bde4b401b4c04a63c11f19adb900fbbfdcd3e ? 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-34448", "stdin_name": null}' . 14 1/_aiidasubmit.sh 4b7d58d2a731009ba798fa055b363e51 ca900b95d19f25570d38dc207a15bce77fa38d82 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34448" #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 706782ca6eec5078431dca4aa7998145 1c5a9722545699063b0f87399e779e3fb0a0933f ? 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 Al 26.981538 al_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Y 88.90585 y_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Y 0.0000000000 0.0000000000 0.0000000000 Al 1.8396360615 1.8396360615 1.8396360615 O 1.8396360615 1.8396360615 0.0000000000 O 1.8396360615 0.0000000000 1.8396360615 O 0.0000000000 1.8396360615 1.8396360615 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 ; . 16 1/out/ . . ? input . . 17 1/pseudo/ . . ? input . . 18 1/aiida.out 0f6f3cb487956a7a59991b5e899ee45a 3aa3a66f8aac4facc78545a948168d6915d2cf26 ? 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 2313 933 285 83599 21079 3575 bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.64 Mb ( 83599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.043979 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.399E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 4.429E-02 0.000E+00 total cpu time spent up to now is 11.8 secs total energy = -190.94540001 Ry Harris-Foulkes estimate = -191.87837463 Ry estimated scf accuracy < 1.21826697 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.6 negative rho (up, down): 4.410E-02 0.000E+00 total cpu time spent up to now is 14.6 secs total energy = -191.04447936 Ry Harris-Foulkes estimate = -191.96286672 Ry estimated scf accuracy < 2.04809962 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 2.9 negative rho (up, down): 4.449E-02 0.000E+00 total cpu time spent up to now is 17.4 secs total energy = -191.50882274 Ry Harris-Foulkes estimate = -191.52215220 Ry estimated scf accuracy < 0.03375090 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 negative rho (up, down): 4.513E-02 0.000E+00 total cpu time spent up to now is 20.0 secs total energy = -191.51012173 Ry Harris-Foulkes estimate = -191.51250835 Ry estimated scf accuracy < 0.00469826 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 2.8 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 22.7 secs total energy = -191.51131387 Ry Harris-Foulkes estimate = -191.51148384 Ry estimated scf accuracy < 0.00035509 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.6 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 25.4 secs total energy = -191.51136324 Ry Harris-Foulkes estimate = -191.51136849 Ry estimated scf accuracy < 0.00000907 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.1 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 28.1 secs total energy = -191.51136600 Ry Harris-Foulkes estimate = -191.51136611 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 2.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 30.9 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136608 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 33.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 9.3E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-12, avg # of iterations = 2.4 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 36.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7305 10.7305 10.7305 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2905 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9802 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6862 8.6862 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2970 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 2.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49842378 Ry hartree contribution = 29.83712579 Ry xc contribution = -48.35009496 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000241 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000241 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000241 0.00 0.00 -0.35 kinetic stress (kbar) 20158.28 0.00 0.00 0.00 20158.28 0.00 0.00 0.00 20158.28 local stress (kbar) -4081.29 0.00 0.00 0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 -0.00 -0.00 4352.92 0.00 -0.00 0.00 4352.92 exc-cor stress (kbar) 1497.76 -0.00 0.00 -0.00 1497.76 0.00 0.00 0.00 1497.76 corecor stress (kbar) -6882.48 0.00 -0.00 0.00 -6882.48 -0.00 -0.00 -0.00 -6882.48 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 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 = -191.5113660743 Ry Begin final coordinates new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 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 2313 933 285 83599 21079 3575 bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.043979 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.399E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 64.3 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 negative rho (up, down): 4.430E-02 0.000E+00 total cpu time spent up to now is 67.7 secs total energy = -190.95849330 Ry Harris-Foulkes estimate = -191.88184394 Ry estimated scf accuracy < 1.20511662 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 3.7 negative rho (up, down): 4.413E-02 0.000E+00 total cpu time spent up to now is 70.5 secs total energy = -191.05207905 Ry Harris-Foulkes estimate = -191.95348585 Ry estimated scf accuracy < 2.00385354 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 2.9 negative rho (up, down): 4.452E-02 0.000E+00 total cpu time spent up to now is 73.2 secs total energy = -191.50839571 Ry Harris-Foulkes estimate = -191.52189018 Ry estimated scf accuracy < 0.03382265 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.0 negative rho (up, down): 4.513E-02 0.000E+00 total cpu time spent up to now is 75.9 secs total energy = -191.51024078 Ry Harris-Foulkes estimate = -191.51236329 Ry estimated scf accuracy < 0.00422337 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.8 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 78.7 secs total energy = -191.51131868 Ry Harris-Foulkes estimate = -191.51147277 Ry estimated scf accuracy < 0.00032950 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 81.3 secs total energy = -191.51136319 Ry Harris-Foulkes estimate = -191.51136837 Ry estimated scf accuracy < 0.00000908 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 2.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 84.1 secs total energy = -191.51136600 Ry Harris-Foulkes estimate = -191.51136611 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 2.6 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 86.8 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136608 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 89.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.3E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.6 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 92.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7305 10.7305 10.7305 14.1455 14.1455 15.9786 17.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1594 -10.2627 -10.0513 -10.0513 -7.4550 -5.0769 -4.9305 5.9558 5.9558 6.0605 9.2905 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.7495 17.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9802 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6862 8.6862 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2970 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3292 11.3292 11.3292 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 1.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49842698 Ry hartree contribution = 29.83712994 Ry xc contribution = -48.35009590 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000240 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000240 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000240 0.00 0.00 -0.35 kinetic stress (kbar) 20158.28 0.00 0.00 0.00 20158.28 0.00 0.00 0.00 20158.28 local stress (kbar) -4081.29 0.00 0.00 0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 0.00 -0.00 0.00 1497.76 0.00 -0.00 0.00 1497.76 corecor stress (kbar) -6882.48 0.00 0.00 0.00 -6882.48 0.00 0.00 0.00 -6882.48 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 11.74s CPU 11.90s WALL ( 2 calls) electrons : 54.20s CPU 55.07s WALL ( 2 calls) forces : 10.61s CPU 10.70s WALL ( 2 calls) stress : 25.28s CPU 25.43s WALL ( 2 calls) Called by init_run: wfcinit : 0.44s CPU 0.45s WALL ( 2 calls) potinit : 2.00s CPU 2.05s WALL ( 2 calls) Called by electrons: c_bands : 9.87s CPU 10.08s WALL ( 20 calls) sum_band : 18.27s CPU 18.51s WALL ( 20 calls) v_of_rho : 3.77s CPU 3.91s WALL ( 22 calls) v_h : 0.26s CPU 0.26s WALL ( 22 calls) v_xc : 4.10s CPU 4.26s WALL ( 26 calls) newd : 23.66s CPU 23.89s WALL ( 22 calls) mix_rho : 0.54s CPU 0.54s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.27s WALL ( 138 calls) cegterg : 8.88s CPU 8.97s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls) addusdens : 14.96s CPU 15.18s WALL ( 20 calls) Called by *egterg: h_psi : 7.64s CPU 7.69s WALL ( 247 calls) s_psi : 0.36s CPU 0.37s WALL ( 247 calls) g_psi : 0.05s CPU 0.06s WALL ( 181 calls) cdiaghg : 0.17s CPU 0.19s WALL ( 241 calls) cegterg:over : 0.35s CPU 0.32s WALL ( 181 calls) cegterg:upda : 0.25s CPU 0.26s WALL ( 181 calls) cegterg:last : 0.10s CPU 0.12s WALL ( 63 calls) Called by h_psi: h_psi:vloc : 6.89s CPU 6.92s WALL ( 247 calls) h_psi:vnl : 0.70s CPU 0.74s WALL ( 247 calls) add_vuspsi : 0.34s CPU 0.39s WALL ( 247 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 319 calls) fft : 2.62s CPU 2.64s WALL ( 394 calls) ffts : 0.05s CPU 0.05s WALL ( 42 calls) fftw : 6.25s CPU 6.37s WALL ( 8084 calls) interpolate : 0.41s CPU 0.42s WALL ( 42 calls) Parallel routines fft_scatter : 1.18s CPU 1.21s WALL ( 8520 calls) PWSCF : 1m42.19s CPU 1m44.87s WALL This run was terminated on: 18:48:52 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915687 resources: utime ~829s, stime ~7s, Rss ~133820, inblocks ~156945, outblocks ~125824 ; . 19 1/data-file.xml 487db3dbb158935b1541ecf8077ec5f8 b5f8db7a6e4e254d5dce5db01e09865772a7d1a4 ? output ;
T T F F None free 6.952816680641768E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+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 Al 2.698153800000000E+001 al_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Y 8.890585000000000E+001 y_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 2666 F 83599 21079 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 29 20 3.200000000000000E+001 4.756579956097945E-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 2666 2601 2645 2657 2666 2650 2638 2642 2636 2632 2624 2659 2634 2620 2631 2634 2636 2644 2620 2624 2608 ; . 20 2/ . . ? ? . . 21 2/.aiida/ . . ? input . . 22 2/.aiida/calcinfo.json 83405cd4ff872d3e90aa0442e122bd19 7c89d9f81c94757fec3dc70a807d05c95e599000 ? 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/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF", "./pseudo/y_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF", "./pseudo/al_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": "8de55637-fe0d-42de-bda4-fa97e37cf6da"}' . 23 2/.aiida/job_tmpl.json fa99af06c55caee538acb36a762b5154 92cae2683684a99a14ac720a11c35018ceb9be18 ? 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-34815", "stdin_name": null}' . 24 2/_aiidasubmit.sh 6b9f29a397bcd118197de3c6370d1e59 bd0c079582b8dc6d91b832b5e9b7f4fd690537b1 ? script ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34815" #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 d3109eabee0083698464367001747ec3 77ef45c488143b51d1aee9b311c6cdea731c5d40 ? 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 Al 26.981538 al_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Y 88.90585 y_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Y 0.0000000000 0.0000000000 0.0000000000 Al 1.8396360615 1.8396360615 1.8396360615 O 1.8396360615 1.8396360615 0.0000000000 O 1.8396360615 0.0000000000 1.8396360615 O 0.0000000000 1.8396360615 1.8396360615 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 ; . 26 2/out/ . . ? input . . 27 2/pseudo/ . . ? input . . 28 2/aiida.out 172f6ca63a039fa56f8b3aaeba1d7b1b 1fe688e07e13afaa546afc803b3f08b372fb139f ? output ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2313 933 285 83599 21079 3575 Generating pointlists ... new r_m : 0.2062 (alat units) 1.4340 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.4340 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.0280 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 1.00) Starting magnetic structure atomic species magnetization Al 0.500 O 0.500 Y 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.64 Mb ( 83599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.024099 Check: negative starting charge=(component2): -0.019880 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 2.410E-02 1.988E-02 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.283E-02 2.143E-02 Magnetic moment per site: atom: 1 charge: 7.8173 magn: 0.2030 constr: 0.0000 atom: 2 charge: 0.4377 magn: 0.0508 constr: 0.0000 atom: 3 charge: 5.3774 magn: 0.8826 constr: 0.0000 atom: 4 charge: 5.3774 magn: 0.8826 constr: 0.0000 atom: 5 charge: 5.3774 magn: 0.8826 constr: 0.0000 total cpu time spent up to now is 14.1 secs total energy = -190.94215418 Ry Harris-Foulkes estimate = -190.96895502 Ry estimated scf accuracy < 1.52587879 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.45 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 negative rho (up, down): 2.270E-02 2.150E-02 Magnetic moment per site: atom: 1 charge: 8.0739 magn: 0.0786 constr: 0.0000 atom: 2 charge: 0.4608 magn: 0.0267 constr: 0.0000 atom: 3 charge: 5.1102 magn: 0.6392 constr: 0.0000 atom: 4 charge: 5.1102 magn: 0.6392 constr: 0.0000 atom: 5 charge: 5.1102 magn: 0.6392 constr: 0.0000 total cpu time spent up to now is 18.5 secs total energy = -191.03672767 Ry Harris-Foulkes estimate = -191.77880526 Ry estimated scf accuracy < 1.63023660 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 2.5 negative rho (up, down): 2.251E-02 2.228E-02 Magnetic moment per site: atom: 1 charge: 7.9373 magn: -0.0746 constr: 0.0000 atom: 2 charge: 0.4432 magn: -0.0197 constr: 0.0000 atom: 3 charge: 5.1851 magn: 0.0681 constr: 0.0000 atom: 4 charge: 5.1851 magn: 0.0681 constr: 0.0000 atom: 5 charge: 5.1851 magn: 0.0681 constr: 0.0000 total cpu time spent up to now is 22.7 secs total energy = -191.48767776 Ry Harris-Foulkes estimate = -191.48798429 Ry estimated scf accuracy < 0.11157815 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.58 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 1.9 negative rho (up, down): 2.263E-02 2.247E-02 Magnetic moment per site: atom: 1 charge: 7.9411 magn: -0.0410 constr: 0.0000 atom: 2 charge: 0.4371 magn: -0.0122 constr: 0.0000 atom: 3 charge: 5.1848 magn: 0.0258 constr: 0.0000 atom: 4 charge: 5.1848 magn: 0.0258 constr: 0.0000 atom: 5 charge: 5.1848 magn: 0.0258 constr: 0.0000 total cpu time spent up to now is 26.9 secs total energy = -191.51044811 Ry Harris-Foulkes estimate = -191.50982774 Ry estimated scf accuracy < 0.00130691 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 3.4 negative rho (up, down): 2.263E-02 2.260E-02 Magnetic moment per site: atom: 1 charge: 7.9442 magn: -0.0049 constr: 0.0000 atom: 2 charge: 0.4369 magn: -0.0019 constr: 0.0000 atom: 3 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 4 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 5 charge: 5.1802 magn: 0.0052 constr: 0.0000 total cpu time spent up to now is 31.3 secs total energy = -191.51118045 Ry Harris-Foulkes estimate = -191.51094538 Ry estimated scf accuracy < 0.00031012 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-07, avg # of iterations = 2.5 negative rho (up, down): 2.260E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9436 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 4 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.1806 magn: 0.0002 constr: 0.0000 total cpu time spent up to now is 35.6 secs total energy = -191.51135690 Ry Harris-Foulkes estimate = -191.51135157 Ry estimated scf accuracy < 0.00001288 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.6 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9438 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4373 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 39.8 secs total energy = -191.51136589 Ry Harris-Foulkes estimate = -191.51136624 Ry estimated scf accuracy < 0.00000082 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 2.3 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 44.0 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.6 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 48.4 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 8.2E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-12, avg # of iterations = 1.2 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 52.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-13, avg # of iterations = 2.4 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 56.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2977 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5968 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1499 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6079 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2977 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 5.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49841541 Ry hartree contribution = 29.83711483 Ry xc contribution = -48.35009236 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 2.259E-02 2.259E-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): 2.259E-02 2.259E-02 total stress (Ry/bohr**3) (kbar) P= -0.36 -0.00000244 0.00000000 0.00000000 -0.36 0.00 0.00 0.00000000 -0.00000244 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 -0.00000244 0.00 0.00 -0.36 kinetic stress (kbar) 20158.27 0.00 0.00 0.00 20158.27 0.00 0.00 0.00 20158.27 local stress (kbar) -4081.29 0.00 0.00 0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 0.00 0.00 0.00 1497.76 0.00 0.00 0.00 1497.76 corecor stress (kbar) -6882.49 -0.00 0.00 -0.00 -6882.49 0.00 0.00 0.00 -6882.49 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 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 = -191.5113660743 Ry Begin final coordinates new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 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 2313 933 285 83599 21079 3575 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 1.00) Starting magnetic structure atomic species magnetization Al 0.500 O 0.500 Y 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.024099 Check: negative starting charge=(component2): -0.019880 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 2.410E-02 1.988E-02 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 93.8 secs per-process dynamical memory: 69.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 negative rho (up, down): 2.287E-02 2.139E-02 Magnetic moment per site: atom: 1 charge: 7.8166 magn: 0.2033 constr: 0.0000 atom: 2 charge: 0.4408 magn: 0.0515 constr: 0.0000 atom: 3 charge: 5.3742 magn: 0.8799 constr: 0.0000 atom: 4 charge: 5.3742 magn: 0.8799 constr: 0.0000 atom: 5 charge: 5.3742 magn: 0.8799 constr: 0.0000 total cpu time spent up to now is 99.1 secs total energy = -190.95610653 Ry Harris-Foulkes estimate = -190.97158801 Ry estimated scf accuracy < 1.51362348 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.43 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.1 negative rho (up, down): 2.275E-02 2.148E-02 Magnetic moment per site: atom: 1 charge: 8.0731 magn: 0.0783 constr: 0.0000 atom: 2 charge: 0.4621 magn: 0.0270 constr: 0.0000 atom: 3 charge: 5.1097 magn: 0.6355 constr: 0.0000 atom: 4 charge: 5.1097 magn: 0.6355 constr: 0.0000 atom: 5 charge: 5.1097 magn: 0.6355 constr: 0.0000 total cpu time spent up to now is 103.5 secs total energy = -191.04537034 Ry Harris-Foulkes estimate = -191.76898776 Ry estimated scf accuracy < 1.58486774 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.97 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 2.6 negative rho (up, down): 2.254E-02 2.227E-02 Magnetic moment per site: atom: 1 charge: 7.9388 magn: -0.0748 constr: 0.0000 atom: 2 charge: 0.4423 magn: -0.0197 constr: 0.0000 atom: 3 charge: 5.1858 magn: 0.0666 constr: 0.0000 atom: 4 charge: 5.1858 magn: 0.0666 constr: 0.0000 atom: 5 charge: 5.1858 magn: 0.0666 constr: 0.0000 total cpu time spent up to now is 107.7 secs total energy = -191.48736643 Ry Harris-Foulkes estimate = -191.48889283 Ry estimated scf accuracy < 0.11312577 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.58 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.9 negative rho (up, down): 2.264E-02 2.246E-02 Magnetic moment per site: atom: 1 charge: 7.9413 magn: -0.0398 constr: 0.0000 atom: 2 charge: 0.4369 magn: -0.0118 constr: 0.0000 atom: 3 charge: 5.1849 magn: 0.0253 constr: 0.0000 atom: 4 charge: 5.1849 magn: 0.0253 constr: 0.0000 atom: 5 charge: 5.1849 magn: 0.0253 constr: 0.0000 total cpu time spent up to now is 111.9 secs total energy = -191.51048791 Ry Harris-Foulkes estimate = -191.50977867 Ry estimated scf accuracy < 0.00117174 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.3 negative rho (up, down): 2.263E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9440 magn: -0.0050 constr: 0.0000 atom: 2 charge: 0.4370 magn: -0.0019 constr: 0.0000 atom: 3 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 4 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 5 charge: 5.1802 magn: 0.0052 constr: 0.0000 total cpu time spent up to now is 116.3 secs total energy = -191.51118826 Ry Harris-Foulkes estimate = -191.51096656 Ry estimated scf accuracy < 0.00030592 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-07, avg # of iterations = 2.5 negative rho (up, down): 2.260E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9437 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.4373 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 4 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.1806 magn: 0.0002 constr: 0.0000 total cpu time spent up to now is 120.5 secs total energy = -191.51135730 Ry Harris-Foulkes estimate = -191.51135083 Ry estimated scf accuracy < 0.00001194 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 2.7 negative rho (up, down): 2.260E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9438 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 124.8 secs total energy = -191.51136593 Ry Harris-Foulkes estimate = -191.51136616 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.5 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 129.1 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 2.9 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 133.4 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-12, avg # of iterations = 1.6 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 137.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-13, avg # of iterations = 2.5 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 141.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 17.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.7495 17.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5968 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1499 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6079 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1499 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49841460 Ry hartree contribution = 29.83711384 Ry xc contribution = -48.35009218 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 2.259E-02 2.259E-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): 2.259E-02 2.259E-02 total stress (Ry/bohr**3) (kbar) P= -0.36 -0.00000244 0.00000000 0.00000000 -0.36 0.00 0.00 0.00000000 -0.00000244 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 -0.00000244 0.00 0.00 -0.36 kinetic stress (kbar) 20158.27 0.00 0.00 0.00 20158.27 0.00 0.00 0.00 20158.27 local stress (kbar) -4081.29 -0.00 0.00 -0.00 -4081.29 0.00 0.00 0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 -0.00 0.00 -0.00 1497.76 0.00 0.00 0.00 1497.76 corecor stress (kbar) -6882.49 0.00 0.00 0.00 -6882.49 -0.00 0.00 -0.00 -6882.49 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 13.42s CPU 13.58s WALL ( 2 calls) electrons : 93.60s CPU 94.67s WALL ( 2 calls) forces : 14.92s CPU 15.03s WALL ( 2 calls) stress : 36.81s CPU 37.10s WALL ( 2 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 2 calls) potinit : 2.52s CPU 2.56s WALL ( 2 calls) Called by electrons: c_bands : 19.63s CPU 19.77s WALL ( 22 calls) sum_band : 34.32s CPU 34.71s WALL ( 22 calls) v_of_rho : 9.56s CPU 9.79s WALL ( 24 calls) v_h : 0.32s CPU 0.33s WALL ( 24 calls) v_xc : 10.66s CPU 10.92s WALL ( 28 calls) newd : 31.21s CPU 31.41s WALL ( 24 calls) mix_rho : 1.26s CPU 1.26s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.51s WALL ( 250 calls) cegterg : 17.31s CPU 17.41s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 110 calls) addusdens : 28.37s CPU 28.70s WALL ( 22 calls) Called by *egterg: h_psi : 14.84s CPU 14.87s WALL ( 438 calls) s_psi : 0.66s CPU 0.70s WALL ( 438 calls) g_psi : 0.09s CPU 0.11s WALL ( 318 calls) cdiaghg : 0.36s CPU 0.35s WALL ( 428 calls) cegterg:over : 0.56s CPU 0.59s WALL ( 318 calls) cegterg:upda : 0.51s CPU 0.49s WALL ( 318 calls) cegterg:last : 0.21s CPU 0.22s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 13.34s CPU 13.42s WALL ( 438 calls) h_psi:vnl : 1.42s CPU 1.38s WALL ( 438 calls) add_vuspsi : 0.74s CPU 0.73s WALL ( 438 calls) General routines calbec : 0.92s CPU 0.91s WALL ( 568 calls) fft : 5.34s CPU 5.40s WALL ( 812 calls) ffts : 0.09s CPU 0.10s WALL ( 92 calls) fftw : 11.73s CPU 11.65s WALL ( 14900 calls) interpolate : 0.84s CPU 0.85s WALL ( 92 calls) Parallel routines fft_scatter : 2.41s CPU 2.44s WALL ( 15804 calls) PWSCF : 2m39.21s CPU 2m43.12s WALL This run was terminated on: 18:54:56 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915759 resources: utime ~1292s, stime ~8s, Rss ~147404, inblocks ~180293, outblocks ~173978 ; . 29 2/data-file.xml a35c19877f2ecc70ee5b57d6f76003aa aaceda9c1eb48f7792c535e44731ed54e0216816 ? output ;
T T F F None free 6.952816680641768E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+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 Al 2.698153800000000E+001 al_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Y 8.890585000000000E+001 y_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 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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_num= ber": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev": "0"}, {"symmetry_= number": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_rev": "0"}], "energy= _smearing": 0.0, "number_of_spin_components": 2, "energy_xc": -657.83644909= 0918, "energy_ewald_units": "eV", "number_of_species": 3, "energy_smearing_= units": "eV", "warnings": [], "lda_plus_u_calculation": false, "volume": 49= .8064662401453, "stress": [[-0.0358936331805373, 0.0, 0.0], [0.0, -0.035893= 6331805373, 0.0], [0.0, 0.0, -0.0358936331805373]], "creator_name": "pwscf"= , "energy_accuracy": 8.299471952433e-11, "number_of_atomic_wfc": 29, "creat= or_version": "5.1", "stress_units": "GPascal", "energy_one_electron": -210.= 866651278489, "total_force_units": "ev / angstrom", "number_of_k_points": 2= 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"t_rev": "0"}, {"symmetry_number": 33, "t_rev": "0"}, {"symmetry_number": 3= 4, "t_rev": "0"}, {"symmetry_number": 35, "t_rev": "0"}, {"symmetry_number"= : 36, "t_rev": "0"}, {"symmetry_number": 37, "t_rev": "0"}, {"symmetry_numb= er": 38, "t_rev": "0"}, {"symmetry_number": 39, "t_rev": "0"}, {"symmetry_n= umber": 40, "t_rev": "0"}, {"symmetry_number": 41, "t_rev": "0"}, {"symmetr= y_number": 42, "t_rev": "0"}, {"symmetry_number": 43, "t_rev": "0"}, {"symm= etry_number": 44, "t_rev": "0"}, {"symmetry_number": 45, "t_rev": "0"}, {"s= ymmetry_number": 46, "t_rev": "0"}, {"symmetry_number": 47, "t_rev": "0"}, = {"symmetry_number": 48, "t_rev": "0"}, {"symmetry_number": 49, "t_rev": "0"= }, {"symmetry_number": 50, "t_rev": "0"}, {"symmetry_number": 51, "t_rev": = "0"}, {"symmetry_number": 52, "t_rev": "0"}, {"symmetry_number": 53, "t_rev= ": "0"}, {"symmetry_number": 54, "t_rev": "0"}, {"symmetry_number": 55, "t_= rev": "0"}], "format_version": "1.4.0", "number_of_atoms": 5, "energy_hartr= 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one_electron": -210.866819716952, "format_name": "qexml", "total_force_unit= s": "ev / angstrom", "energy_xc": -657.836499704091, "energy_smearing": 0.0= , "q_real_space": false, "energy_units": "eV", "total_force": 0.0, "number_= of_spin_components": 1, "energy_accuracy": 1.496626089783e-11, "lkpoint_dir= ": true, "number_of_electrons": 32.0, "energy_xc_units": "eV", "creator_ver= sion": "5.1"}, "2339": {"mesh": [6, 6, 6], "offset": [0.0, 0.0, 0.0]}, "166= 9": {"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_sch= eduler-stdout.txt", "_scheduler-stderr.txt"], "last_jobinfo": "{\"job_id\":= \"459966\", \"wallclock_time_seconds\": 252, \"title\": \"aiida-34148\", \= "num_machines\": 1, \"job_state\": \"RUNNING\", \"queue_name\": \"normal\",= \"num_mpiprocs\": 8, \"allocated_machines_raw\": \"nid03446\", \"submissio= n_time\": {\"date\": \"2014-10-27T18:37:22.000000\", \"timezone\": null}, \= "job_owner\": \"mounet\", \"detailedJobinfo\": \"Detailed jobinfo obtained = with command 'sacct --format=3DAllocCPUS,Account,AssocID,AveCPU,AvePages,Av= eRSS,AveVMSize,Cluster,Comment,CPUTime,CPUTimeRAW,DerivedExitCode,Elapsed,E= ligible,End,ExitCode,GID,Group,JobID,JobName,MaxRSS,MaxRSSNode,MaxRSSTask,M= axVMSize,MaxVMSizeNode,MaxVMSizeTask,MinCPU,MinCPUNode,MinCPUTask,NCPUS,NNo= des,NodeList,NTasks,Priority,Partition,QOSRAW,ReqCPUS,Reserved,ResvCPU,Resv= CPURAW,Start,State,Submit,Suspended,SystemCPU,Timelimit,TotalCPU,UID,User,U= serCPU --parsable --jobs=3D459966'\\nReturn Code: 0\\n---------------------= ----------------------------------------\\nstdout:\\nAllocCPUS|Account|Asso= cID|AveCPU|AvePages|AveRSS|AveVMSize|Cluster|Comment|CPUTime|CPUTimeRAW|Der= ivedExitCode|Elapsed|Eligible|End|ExitCode|GID|Group|JobID|JobName|MaxRSS|M= axRSSNode|MaxRSSTask|MaxVMSize|MaxVMSizeNode|MaxVMSizeTask|MinCPU|MinCPUNod= e|MinCPUTask|NCPUS|NNodes|NodeList|NTasks|Priority|Partition|QOSRAW|ReqCPUS= |Reserved|ResvCPU|ResvCPURAW|Start|State|Submit|Suspended|SystemCPU|Timelim= 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": 1, "num_mpiprocs_per_machine": 8, "default_mpiprocs_per_machine": 8}, "r= emote_workdir": "/scratch/daint/mounet/aiida_run/75/21/73e5-e8bc-403a-a0a9-= af87153dd6ea", "state": "FINISHED", "linkname_retrieved": "retrieved", "cus= tom_scheduler_commands": "#SBATCH --account=3Dch3", "retrieve_singlefile_li= st": [], "scheduler_lastchecktime": "2014-10-27T17:42:32.061656"}, "1600": = {"array|energy_accuracy": [4], "array|energy_xc": [4], "array|lattice_vecto= rs_relax": [3, 3, 3], "array|energy_threshold": [4], "array|energy_one_elec= tron": [4], "array|energy_smearing": [4], "array|atomic_positions_relax": [= 3, 5, 3], "array|fermi_energy": [4], "array|atomic_species_name": [5], "arr= ay|forces": [4, 5, 3], "array|scf_iterations": [4], "array|energy_ewald": [= 4], "array|stress": [4, 3, 3], "array|energy_hartree": [4], "array|energy":= [4], "array|total_force": [4]}, "3848": {"remote_path": "/scratch/daint/mo= unet/aiida_run/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea"}, "3458": {"kinds": = [{"symbols": ["Y"], "weights": [1.0], "mass": 88.90585, "name": "Y"}, {"sym= bols": ["Al"], "mass": 26.981538, "weights": [1.0], "name": "Al"}, {"symbol= s": ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, = "pbc2": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_n= ame": "Y"}, {"position": [1.8396360615, 1.8396360615, 1.8396360615], "kind_= name": "Al"}, {"position": [1.8396360615, 1.8396360615, 0.0], "kind_name": = "O"}, {"position": [1.8396360615, 0.0, 1.8396360615], "kind_name": "O"}, {"= position": [0.0, 1.8396360615, 1.8396360615], "kind_name": "O"}], "cell": [= [3.6792721229, 0.0, 0.0], [0.0, 3.6792721229, 0.0], [0.0, 0.0, 3.6792721229= ]]}}} ; quoted-printable 31 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"export_version": "0.2", "aiida_version": "0.6.0", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 32 aiida/nodes/ . . ? ? . . 33 aiida/nodes/05/ . . ? ? . . 34 aiida/nodes/05/c7/ . . ? ? . . 35 aiida/nodes/05/c7/19c0-05ad-49c7-8e84-322067d480ca/ . . ? ? . . 36 aiida/nodes/05/c7/19c0-05ad-49c7-8e84-322067d480ca/path/ . . ? ? . . 37 aiida/nodes/17/ . . ? ? . . 38 aiida/nodes/17/3f/ . . ? ? . . 39 aiida/nodes/17/3f/81c5-4aa5-4028-b2f8-6733aaef8fbe/ . . ? ? . . 40 aiida/nodes/17/3f/81c5-4aa5-4028-b2f8-6733aaef8fbe/path/ . . ? ? . . 41 aiida/nodes/17/3f/81c5-4aa5-4028-b2f8-6733aaef8fbe/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 42 aiida/nodes/17/3f/81c5-4aa5-4028-b2f8-6733aaef8fbe/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 43 aiida/nodes/17/3f/81c5-4aa5-4028-b2f8-6733aaef8fbe/path/aiida.out 0f6f3cb487956a7a59991b5e899ee45a 3aa3a66f8aac4facc78545a948168d6915d2cf26 ? ? ; 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 2313 933 285 83599 21079 3575 bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.64 Mb ( 83599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.043979 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.399E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 4.429E-02 0.000E+00 total cpu time spent up to now is 11.8 secs total energy = -190.94540001 Ry Harris-Foulkes estimate = -191.87837463 Ry estimated scf accuracy < 1.21826697 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.6 negative rho (up, down): 4.410E-02 0.000E+00 total cpu time spent up to now is 14.6 secs total energy = -191.04447936 Ry Harris-Foulkes estimate = -191.96286672 Ry estimated scf accuracy < 2.04809962 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 2.9 negative rho (up, down): 4.449E-02 0.000E+00 total cpu time spent up to now is 17.4 secs total energy = -191.50882274 Ry Harris-Foulkes estimate = -191.52215220 Ry estimated scf accuracy < 0.03375090 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 negative rho (up, down): 4.513E-02 0.000E+00 total cpu time spent up to now is 20.0 secs total energy = -191.51012173 Ry Harris-Foulkes estimate = -191.51250835 Ry estimated scf accuracy < 0.00469826 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 2.8 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 22.7 secs total energy = -191.51131387 Ry Harris-Foulkes estimate = -191.51148384 Ry estimated scf accuracy < 0.00035509 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.6 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 25.4 secs total energy = -191.51136324 Ry Harris-Foulkes estimate = -191.51136849 Ry estimated scf accuracy < 0.00000907 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.1 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 28.1 secs total energy = -191.51136600 Ry Harris-Foulkes estimate = -191.51136611 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 2.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 30.9 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136608 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 33.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 9.3E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-12, avg # of iterations = 2.4 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 36.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7305 10.7305 10.7305 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2905 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9802 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6862 8.6862 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2970 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 2.5E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49842378 Ry hartree contribution = 29.83712579 Ry xc contribution = -48.35009496 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000241 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000241 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000241 0.00 0.00 -0.35 kinetic stress (kbar) 20158.28 0.00 0.00 0.00 20158.28 0.00 0.00 0.00 20158.28 local stress (kbar) -4081.29 0.00 0.00 0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 -0.00 -0.00 4352.92 0.00 -0.00 0.00 4352.92 exc-cor stress (kbar) 1497.76 -0.00 0.00 -0.00 1497.76 0.00 0.00 0.00 1497.76 corecor stress (kbar) -6882.48 0.00 -0.00 0.00 -6882.48 -0.00 -0.00 -0.00 -6882.48 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 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 = -191.5113660743 Ry Begin final coordinates new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 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 2313 933 285 83599 21079 3575 bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.043979 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.399E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 64.3 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 negative rho (up, down): 4.430E-02 0.000E+00 total cpu time spent up to now is 67.7 secs total energy = -190.95849330 Ry Harris-Foulkes estimate = -191.88184394 Ry estimated scf accuracy < 1.20511662 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 3.7 negative rho (up, down): 4.413E-02 0.000E+00 total cpu time spent up to now is 70.5 secs total energy = -191.05207905 Ry Harris-Foulkes estimate = -191.95348585 Ry estimated scf accuracy < 2.00385354 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 2.9 negative rho (up, down): 4.452E-02 0.000E+00 total cpu time spent up to now is 73.2 secs total energy = -191.50839571 Ry Harris-Foulkes estimate = -191.52189018 Ry estimated scf accuracy < 0.03382265 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.0 negative rho (up, down): 4.513E-02 0.000E+00 total cpu time spent up to now is 75.9 secs total energy = -191.51024078 Ry Harris-Foulkes estimate = -191.51236329 Ry estimated scf accuracy < 0.00422337 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.8 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 78.7 secs total energy = -191.51131868 Ry Harris-Foulkes estimate = -191.51147277 Ry estimated scf accuracy < 0.00032950 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 81.3 secs total energy = -191.51136319 Ry Harris-Foulkes estimate = -191.51136837 Ry estimated scf accuracy < 0.00000908 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 2.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 84.1 secs total energy = -191.51136600 Ry Harris-Foulkes estimate = -191.51136611 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 2.6 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 86.8 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136608 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 89.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.3E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-12, avg # of iterations = 2.6 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 92.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7305 10.7305 10.7305 14.1455 14.1455 15.9786 17.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1594 -10.2627 -10.0513 -10.0513 -7.4550 -5.0769 -4.9305 5.9558 5.9558 6.0605 9.2905 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.7495 17.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9802 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6862 8.6862 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2970 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3292 11.3292 11.3292 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 1.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49842698 Ry hartree contribution = 29.83712994 Ry xc contribution = -48.35009590 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000240 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000240 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000240 0.00 0.00 -0.35 kinetic stress (kbar) 20158.28 0.00 0.00 0.00 20158.28 0.00 0.00 0.00 20158.28 local stress (kbar) -4081.29 0.00 0.00 0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 0.00 -0.00 0.00 1497.76 0.00 -0.00 0.00 1497.76 corecor stress (kbar) -6882.48 0.00 0.00 0.00 -6882.48 0.00 0.00 0.00 -6882.48 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 11.74s CPU 11.90s WALL ( 2 calls) electrons : 54.20s CPU 55.07s WALL ( 2 calls) forces : 10.61s CPU 10.70s WALL ( 2 calls) stress : 25.28s CPU 25.43s WALL ( 2 calls) Called by init_run: wfcinit : 0.44s CPU 0.45s WALL ( 2 calls) potinit : 2.00s CPU 2.05s WALL ( 2 calls) Called by electrons: c_bands : 9.87s CPU 10.08s WALL ( 20 calls) sum_band : 18.27s CPU 18.51s WALL ( 20 calls) v_of_rho : 3.77s CPU 3.91s WALL ( 22 calls) v_h : 0.26s CPU 0.26s WALL ( 22 calls) v_xc : 4.10s CPU 4.26s WALL ( 26 calls) newd : 23.66s CPU 23.89s WALL ( 22 calls) mix_rho : 0.54s CPU 0.54s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.27s WALL ( 138 calls) cegterg : 8.88s CPU 8.97s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls) addusdens : 14.96s CPU 15.18s WALL ( 20 calls) Called by *egterg: h_psi : 7.64s CPU 7.69s WALL ( 247 calls) s_psi : 0.36s CPU 0.37s WALL ( 247 calls) g_psi : 0.05s CPU 0.06s WALL ( 181 calls) cdiaghg : 0.17s CPU 0.19s WALL ( 241 calls) cegterg:over : 0.35s CPU 0.32s WALL ( 181 calls) cegterg:upda : 0.25s CPU 0.26s WALL ( 181 calls) cegterg:last : 0.10s CPU 0.12s WALL ( 63 calls) Called by h_psi: h_psi:vloc : 6.89s CPU 6.92s WALL ( 247 calls) h_psi:vnl : 0.70s CPU 0.74s WALL ( 247 calls) add_vuspsi : 0.34s CPU 0.39s WALL ( 247 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 319 calls) fft : 2.62s CPU 2.64s WALL ( 394 calls) ffts : 0.05s CPU 0.05s WALL ( 42 calls) fftw : 6.25s CPU 6.37s WALL ( 8084 calls) interpolate : 0.41s CPU 0.42s WALL ( 42 calls) Parallel routines fft_scatter : 1.18s CPU 1.21s WALL ( 8520 calls) PWSCF : 1m42.19s CPU 1m44.87s WALL This run was terminated on: 18:48:52 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915687 resources: utime ~829s, stime ~7s, Rss ~133820, inblocks ~156945, outblocks ~125824 ; . 44 aiida/nodes/17/3f/81c5-4aa5-4028-b2f8-6733aaef8fbe/path/data-file.xml 487db3dbb158935b1541ecf8077ec5f8 b5f8db7a6e4e254d5dce5db01e09865772a7d1a4 ? ? ;
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aiida/nodes/19/e3/36f9-aeef-43b7-bcf3-9a16086acdd8/path/energy.npy ee7b84c9738556204650b54c895ed758 18aed5059be7be9acdd982d115f4da67fb63fdca ? ? ;=93NUMPY=01=00F=00{'descr': ' Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 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5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 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. 109 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/path/ . . ? ? . . 110 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/ . . ? ? . . 111 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/.aiida/ . . ? ? . . 112 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/.aiida/calcinfo.json 0da323e88c881202d4aaf54a89a2f7bb b8a4afda0b357d9edc7fba8418fd40b562ab215c ? ? '{"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/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF", "./pseudo/y_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF", "./pseudo/al_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": "40a41588-e017-41e1-b763-86d47d04eaf7"}' . 113 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/.aiida/job_tmpl.json 6b9f85d8e1db6dba10405407beae119f 6e1bde4b401b4c04a63c11f19adb900fbbfdcd3e ? ? '{"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-34448", "stdin_name": null}' . 114 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/_aiidasubmit.sh 4b7d58d2a731009ba798fa055b363e51 ca900b95d19f25570d38dc207a15bce77fa38d82 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34448" #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' ; . 115 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/aiida.in 706782ca6eec5078431dca4aa7998145 1c5a9722545699063b0f87399e779e3fb0a0933f ? ? ;&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 Al 26.981538 al_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Y 88.90585 y_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Y 0.0000000000 0.0000000000 0.0000000000 Al 1.8396360615 1.8396360615 1.8396360615 O 1.8396360615 1.8396360615 0.0000000000 O 1.8396360615 0.0000000000 1.8396360615 O 0.0000000000 1.8396360615 1.8396360615 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 ; . 116 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/out/ . . ? ? . . 117 aiida/nodes/40/a4/1588-e017-41e1-b763-86d47d04eaf7/raw_input/pseudo/ . . ? ? . . 118 aiida/nodes/55/ . . ? ? . . 119 aiida/nodes/55/8b/ . . ? ? . . 120 aiida/nodes/55/8b/c4df-778e-4dd7-8a72-1375e9ebfd09/ . . ? ? . . 121 aiida/nodes/55/8b/c4df-778e-4dd7-8a72-1375e9ebfd09/path/ . . ? ? . . 122 aiida/nodes/59/ . . ? ? . . 123 aiida/nodes/59/b4/ . . ? ? . . 124 aiida/nodes/59/b4/fcfd-970d-4a42-9495-b671c24d62dd/ . . ? ? . . 125 aiida/nodes/59/b4/fcfd-970d-4a42-9495-b671c24d62dd/path/ . . ? ? . . 126 aiida/nodes/63/ . . ? ? . . 127 aiida/nodes/63/29/ . . ? ? . . 128 aiida/nodes/63/29/81cf-7062-4c8c-a25d-1b596cf32178/ . . ? ? . . 129 aiida/nodes/63/29/81cf-7062-4c8c-a25d-1b596cf32178/path/ . . ? ? . . 130 aiida/nodes/63/29/81cf-7062-4c8c-a25d-1b596cf32178/path/kpoints.npy 2a2b3c1c3e7a9e84e803130daef6cd50 a471144a4ea3b664d6c0f782ce38caeefc16426d ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBUcnVlLCAnc2hhcGUn OiAoMjAsIDMpLCB9ICAgICAgICAgIAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAK2t+eVKZs/Ara3 55Upmz8CtrfnlSmbPwK2t+eVKZs/Ara355Upmz8CtrfnlSmbPwO2t+eVKas/A7a355Upqz8Dtrfn lSmrP4LIyW0wX7S/AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACtrfnlSmbPwK2t+eV KZs/Ara355Upmz8DtrfnlSmrPwO2t+eVKas/gsjJbTBftL8CtrfnlSmbPwK2t+eVKZs/Ara355Up mz8DtrfnlSmrPwO2t+eVKas/gsjJbTBftL8DtrfnlSmrPwO2t+eVKas/gsjJbTBftL+CyMltMF+0 vwAAAAAAAAAAAra355Upmz8DtrfnlSmrP4LIyW0wX7S/Ara355Upmz8DtrfnlSmrP4LIyW0wX7S/ A7a355Upqz+CyMltMF+0v4LIyW0wX7S/Ara355Upmz8DtrfnlSmrP4LIyW0wX7S/A7a355Upqz+C yMltMF+0v4LIyW0wX7S/A7a355Upqz+CyMltMF+0v4LIyW0wX7S/gsjJbTBftL8= ; base64 131 aiida/nodes/63/29/81cf-7062-4c8c-a25d-1b596cf32178/path/weights.npy 787c8e051634d161bc5a0a317da15da4 8d88a37e519b676804c503d751a79b3a967865cd ? ? ;k05VTVBZAQBGAHsnZGVzY3InOiAnPGY4JywgJ2ZvcnRyYW5fb3JkZXInOiBGYWxzZSwgJ3NoYXBl JzogKDIwLCksIH0gICAgICAgICAgIApnL6G9hPaCPxrHcRzHcaw/GsdxHMdxrD8ax3Ecx3GcPxzH cRzHcbw/HMdxHMdxzD8cx3Ecx3G8PxzHcRzHcbw/HMdxHMdxvD8ax3Ecx3GcP2cvob2E9rI/HMdx HMdxzD8cx3Ecx3G8PxzHcRzHccw/HMdxHMdxzD8ax3Ecx3GsP2cvob2E9rI/HMdxHMdxvD8ax3Ec x3GsP2cvob2E9oI/ ; base64 132 aiida/nodes/6c/ . . ? ? . . 133 aiida/nodes/6c/3f/ . . ? ? . . 134 aiida/nodes/6c/3f/4e3d-770f-48b6-bc0e-1c7676fd6ef4/ . . ? ? . . 135 aiida/nodes/6c/3f/4e3d-770f-48b6-bc0e-1c7676fd6ef4/path/ . . ? ? . . 136 aiida/nodes/6e/ . . ? ? . . 137 aiida/nodes/6e/d8/ . . ? ? . . 138 aiida/nodes/6e/d8/fe26-a9aa-4e57-9d86-3a310db7f4c2/ . . ? ? . . 139 aiida/nodes/6e/d8/fe26-a9aa-4e57-9d86-3a310db7f4c2/path/ . . ? ? . . 140 aiida/nodes/72/ . . ? ? . . 141 aiida/nodes/72/43/ . . ? ? . . 142 aiida/nodes/72/43/57b2-a96b-4b6f-b9cd-4cbe3e27382d/ . . ? ? . . 143 aiida/nodes/72/43/57b2-a96b-4b6f-b9cd-4cbe3e27382d/path/ . . ? ? . . 144 aiida/nodes/75/ . . ? ? . . 145 aiida/nodes/75/21/ . . ? ? . . 146 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/ . . ? ? . . 147 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/path/ . . ? ? . . 148 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/ . . ? ? . . 149 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/.aiida/ . . ? ? . . 150 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/.aiida/calcinfo.json 1001cc3a8da4d4bf2bd7de65b537ef20 5e3b0fe23ebe9aa23e8d295392624d7f216ff271 ? ? '{"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/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF", "./pseudo/y_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF", "./pseudo/al_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": "752173e5-e8bc-403a-a0a9-af87153dd6ea"}' . 151 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/.aiida/job_tmpl.json cad89b38ed1e288b56f18880587b7060 512fd81606a8b103de639aa989bb85da3703520f ? ? '{"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-34148", "stdin_name": null}' . 152 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/_aiidasubmit.sh 085ebb1279c53f877d2c589aa39882bd 8be17da9b9dea46c560edb02eaf3fe4d61d04314 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34148" #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' ; . 153 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/aiida.in 0a37a863c8604d2af8715ce330c6ef19 845fc10f8d373ea171a4ecfc58783006f81807b8 ? ? ;&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 Al 26.981538 al_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Y 88.90585 y_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Y 0.0000000000 0.0000000000 0.0000000000 Al 1.8582733450 1.8582733450 1.8582733450 O 1.8582733450 1.8582733450 0.0000000000 O 1.8582733450 0.0000000000 1.8582733450 O 0.0000000000 1.8582733450 1.8582733450 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.7165466900 0.0000000000 0.0000000000 0.0000000000 3.7165466900 0.0000000000 0.0000000000 0.0000000000 3.7165466900 ; . 154 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/out/ . . ? ? . . 155 aiida/nodes/75/21/73e5-e8bc-403a-a0a9-af87153dd6ea/raw_input/pseudo/ . . ? ? . . 156 aiida/nodes/83/ . . ? ? . . 157 aiida/nodes/83/b7/ . . ? ? . . 158 aiida/nodes/83/b7/905d-701e-4f2e-a5e5-287223da5d11/ . . ? ? . . 159 aiida/nodes/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/ . . ? ? . . 160 aiida/nodes/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF 6741bacbf7acc11acbeee135211c012e cc3e53e2acdec48bce1b54c2c8cdf8936791dfae ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.70000000000 -0.56704600300 3P 3 1 1.00 0.00000000000 1.70000000000 -0.19767874900 0 Version Number Al Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 3.00000000000 Z valence -6.36349853391 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 893 Number of points in mesh 2 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 1.00 0.00000000000E+00 1.17887612203E-06 2.37756482565E-06 3.59639908765E-06 4.83571748095E-06 6.09586426862E-06 7.37718949954E-06 8.68004910562E-06 1.00048050007E-05 1.13518251810E-05 1.27214838275E-05 1.41141614098E-05 1.55302447916E-05 1.69701273385E-05 1.84342090273E-05 1.99228965567E-05 2.14366034605E-05 2.29757502226E-05 2.45407643938E-05 2.61320807101E-05 2.77501412143E-05 2.93953953778E-05 3.10683002264E-05 3.27693204666E-05 3.44989286149E-05 3.62576051292E-05 3.80458385420E-05 3.98641255964E-05 4.17129713838E-05 4.35928894843E-05 4.55044021095E-05 4.74480402474E-05 4.94243438100E-05 5.14338617832E-05 5.34771523794E-05 5.55547831924E-05 5.76673313553E-05 5.98153837006E-05 6.19995369233E-05 6.42203977467E-05 6.64785830908E-05 6.87747202438E-05 7.11094470365E-05 7.34834120190E-05 7.58972746413E-05 7.83517054364E-05 8.08473862063E-05 8.33850102118E-05 8.59652823647E-05 8.85889194239E-05 9.12566501943E-05 9.39692157295E-05 9.67273695372E-05 9.95318777891E-05 1.02383519533E-04 1.05283086911E-04 1.08231385375E-04 1.11229233918E-04 1.14277465294E-04 1.17376926253E-04 1.20528477778E-04 1.23732995318E-04 1.26991369039E-04 1.30304504066E-04 1.33673320734E-04 1.37098754848E-04 1.40581757940E-04 1.44123297532E-04 1.47724357408E-04 1.51385937887E-04 1.55109056097E-04 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 3 Number of nonzero Dij 1 1 8.03292047320E+00 2 2 5.21132867028E+00 3 3 4.94336150768E-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)) 2.26462968402E-01 Q_int 0.00000000000E+00 3.30649393529E-11 1.34491897871E-10 3.07728093101E-10 5.56356578895E-10 8.84101168791E-10 1.29483153164E-09 1.79256846539E-09 2.38148935520E-09 3.06593382215E-09 3.85040956922E-09 4.73959843115E-09 5.73836263543E-09 6.85175128134E-09 8.08500704494E-09 9.44357311742E-09 1.09331003850E-08 1.25594548585E-08 1.43287253619E-08 1.62472314870E-08 1.83215318257E-08 2.05584324875E-08 2.29649959129E-08 2.55485499924E-08 2.83166975026E-08 3.12773258684E-08 3.44386172645E-08 3.78090590663E-08 4.13974546632E-08 4.52129346461E-08 4.92649683819E-08 5.35633759889E-08 5.81183407260E-08 6.29404218106E-08 6.80405676789E-08 7.34301297053E-08 7.91208763946E-08 8.51250080652E-08 9.14551720386E-08 9.81244783527E-08 1.05146516018E-07 1.12535369835E-07 1.20305637788E-07 1.28472449044E-07 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 161 aiida/nodes/8d/ . . ? ? . . 162 aiida/nodes/8d/e5/ . . ? ? . . 163 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/ . . ? ? . . 164 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/path/ . . ? ? . . 165 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/ . . ? ? . . 166 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/.aiida/ . . ? ? . . 167 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/.aiida/calcinfo.json 83405cd4ff872d3e90aa0442e122bd19 7c89d9f81c94757fec3dc70a807d05c95e599000 ? ? '{"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/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF", "./pseudo/y_pbesol_v1.uspp.F.UPF"], ["/home/mounet/.aiida/repository/repository/node/83/b7/905d-701e-4f2e-a5e5-287223da5d11/path/al_pbesol_v1.uspp.F.UPF", "./pseudo/al_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": "8de55637-fe0d-42de-bda4-fa97e37cf6da"}' . 168 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/.aiida/job_tmpl.json fa99af06c55caee538acb36a762b5154 92cae2683684a99a14ac720a11c35018ceb9be18 ? ? '{"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-34815", "stdin_name": null}' . 169 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/_aiidasubmit.sh 6b9f29a397bcd118197de3c6370d1e59 bd0c079582b8dc6d91b832b5e9b7f4fd690537b1 ? ? ;#!/bin/bash #SBATCH --no-requeue #SBATCH --job-name="aiida-34815" #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' ; . 170 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/aiida.in d3109eabee0083698464367001747ec3 77ef45c488143b51d1aee9b311c6cdea731c5d40 ? ? ;&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 Al 26.981538 al_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF Y 88.90585 y_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Y 0.0000000000 0.0000000000 0.0000000000 Al 1.8396360615 1.8396360615 1.8396360615 O 1.8396360615 1.8396360615 0.0000000000 O 1.8396360615 0.0000000000 1.8396360615 O 0.0000000000 1.8396360615 1.8396360615 K_POINTS automatic 6 6 6 0 0 0 CELL_PARAMETERS angstrom 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 0.0000000000 0.0000000000 0.0000000000 3.6792721229 ; . 171 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/out/ . . ? ? . . 172 aiida/nodes/8d/e5/5637-fe0d-42de-bda4-fa97e37cf6da/raw_input/pseudo/ . . ? ? . . 173 aiida/nodes/96/ . . ? ? . . 174 aiida/nodes/96/a5/ . . ? ? . . 175 aiida/nodes/96/a5/613d-dc4b-40a9-bb55-69842c34a830/ . . ? ? . . 176 aiida/nodes/96/a5/613d-dc4b-40a9-bb55-69842c34a830/path/ . . ? ? . . 177 aiida/nodes/a0/ . . ? ? . . 178 aiida/nodes/a0/d3/ . . ? ? . . 179 aiida/nodes/a0/d3/83f3-eda7-45cb-9c87-4d390eae3b25/ . . ? ? . . 180 aiida/nodes/a0/d3/83f3-eda7-45cb-9c87-4d390eae3b25/path/ . . ? ? . . 181 aiida/nodes/a0/d3/83f3-eda7-45cb-9c87-4d390eae3b25/path/_scheduler-stderr.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 182 aiida/nodes/a0/d3/83f3-eda7-45cb-9c87-4d390eae3b25/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 183 aiida/nodes/a0/d3/83f3-eda7-45cb-9c87-4d390eae3b25/path/aiida.out 172f6ca63a039fa56f8b3aaeba1d7b1b 1fe688e07e13afaa546afc803b3f08b372fb139f ? ? ; Program PWSCF v.5.1 (svn rev. 11225) starts on 27Oct2014 at 18:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors K-points division: npool = 8 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2313 933 285 83599 21079 3575 Generating pointlists ... new r_m : 0.2062 (alat units) 1.4340 (a.u.) for type 1 new r_m : 0.2062 (alat units) 1.4340 (a.u.) for type 2 new r_m : 0.2917 (alat units) 2.0280 (a.u.) for type 3 bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) nstep = 50 celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 1.00) Starting magnetic structure atomic species magnetization Al 0.500 O 0.500 Y 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.64 Mb ( 83599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.024099 Check: negative starting charge=(component2): -0.019880 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 2.410E-02 1.988E-02 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.283E-02 2.143E-02 Magnetic moment per site: atom: 1 charge: 7.8173 magn: 0.2030 constr: 0.0000 atom: 2 charge: 0.4377 magn: 0.0508 constr: 0.0000 atom: 3 charge: 5.3774 magn: 0.8826 constr: 0.0000 atom: 4 charge: 5.3774 magn: 0.8826 constr: 0.0000 atom: 5 charge: 5.3774 magn: 0.8826 constr: 0.0000 total cpu time spent up to now is 14.1 secs total energy = -190.94215418 Ry Harris-Foulkes estimate = -190.96895502 Ry estimated scf accuracy < 1.52587879 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.45 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.0 negative rho (up, down): 2.270E-02 2.150E-02 Magnetic moment per site: atom: 1 charge: 8.0739 magn: 0.0786 constr: 0.0000 atom: 2 charge: 0.4608 magn: 0.0267 constr: 0.0000 atom: 3 charge: 5.1102 magn: 0.6392 constr: 0.0000 atom: 4 charge: 5.1102 magn: 0.6392 constr: 0.0000 atom: 5 charge: 5.1102 magn: 0.6392 constr: 0.0000 total cpu time spent up to now is 18.5 secs total energy = -191.03672767 Ry Harris-Foulkes estimate = -191.77880526 Ry estimated scf accuracy < 1.63023660 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 2.5 negative rho (up, down): 2.251E-02 2.228E-02 Magnetic moment per site: atom: 1 charge: 7.9373 magn: -0.0746 constr: 0.0000 atom: 2 charge: 0.4432 magn: -0.0197 constr: 0.0000 atom: 3 charge: 5.1851 magn: 0.0681 constr: 0.0000 atom: 4 charge: 5.1851 magn: 0.0681 constr: 0.0000 atom: 5 charge: 5.1851 magn: 0.0681 constr: 0.0000 total cpu time spent up to now is 22.7 secs total energy = -191.48767776 Ry Harris-Foulkes estimate = -191.48798429 Ry estimated scf accuracy < 0.11157815 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.58 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 1.9 negative rho (up, down): 2.263E-02 2.247E-02 Magnetic moment per site: atom: 1 charge: 7.9411 magn: -0.0410 constr: 0.0000 atom: 2 charge: 0.4371 magn: -0.0122 constr: 0.0000 atom: 3 charge: 5.1848 magn: 0.0258 constr: 0.0000 atom: 4 charge: 5.1848 magn: 0.0258 constr: 0.0000 atom: 5 charge: 5.1848 magn: 0.0258 constr: 0.0000 total cpu time spent up to now is 26.9 secs total energy = -191.51044811 Ry Harris-Foulkes estimate = -191.50982774 Ry estimated scf accuracy < 0.00130691 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 3.4 negative rho (up, down): 2.263E-02 2.260E-02 Magnetic moment per site: atom: 1 charge: 7.9442 magn: -0.0049 constr: 0.0000 atom: 2 charge: 0.4369 magn: -0.0019 constr: 0.0000 atom: 3 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 4 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 5 charge: 5.1802 magn: 0.0052 constr: 0.0000 total cpu time spent up to now is 31.3 secs total energy = -191.51118045 Ry Harris-Foulkes estimate = -191.51094538 Ry estimated scf accuracy < 0.00031012 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-07, avg # of iterations = 2.5 negative rho (up, down): 2.260E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9436 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 4 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.1806 magn: 0.0002 constr: 0.0000 total cpu time spent up to now is 35.6 secs total energy = -191.51135690 Ry Harris-Foulkes estimate = -191.51135157 Ry estimated scf accuracy < 0.00001288 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.6 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9438 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4373 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 39.8 secs total energy = -191.51136589 Ry Harris-Foulkes estimate = -191.51136624 Ry estimated scf accuracy < 0.00000082 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 2.3 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 44.0 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 5.3E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.6 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 48.4 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 8.2E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-12, avg # of iterations = 1.2 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 52.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 2.1E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-13, avg # of iterations = 2.4 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 56.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2977 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5968 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1499 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6079 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2977 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 5.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49841541 Ry hartree contribution = 29.83711483 Ry xc contribution = -48.35009236 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 2.259E-02 2.259E-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): 2.259E-02 2.259E-02 total stress (Ry/bohr**3) (kbar) P= -0.36 -0.00000244 0.00000000 0.00000000 -0.36 0.00 0.00 0.00000000 -0.00000244 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 -0.00000244 0.00 0.00 -0.36 kinetic stress (kbar) 20158.27 0.00 0.00 0.00 20158.27 0.00 0.00 0.00 20158.27 local stress (kbar) -4081.29 0.00 0.00 0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 0.00 0.00 0.00 1497.76 0.00 0.00 0.00 1497.76 corecor stress (kbar) -6882.49 -0.00 0.00 -0.00 -6882.49 0.00 0.00 0.00 -6882.49 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 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 = -191.5113660743 Ry Begin final coordinates new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 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 2313 933 285 83599 21079 3575 Generating pointlists ... bravais-lattice index = 0 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 6.952817 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 Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 1.00) Starting magnetic structure atomic species magnetization Al 0.500 O 0.500 Y 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 6.59 Mb ( 216000, 2) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.024099 Check: negative starting charge=(component2): -0.019880 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 2.410E-02 1.988E-02 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 93.8 secs per-process dynamical memory: 69.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 negative rho (up, down): 2.287E-02 2.139E-02 Magnetic moment per site: atom: 1 charge: 7.8166 magn: 0.2033 constr: 0.0000 atom: 2 charge: 0.4408 magn: 0.0515 constr: 0.0000 atom: 3 charge: 5.3742 magn: 0.8799 constr: 0.0000 atom: 4 charge: 5.3742 magn: 0.8799 constr: 0.0000 atom: 5 charge: 5.3742 magn: 0.8799 constr: 0.0000 total cpu time spent up to now is 99.1 secs total energy = -190.95610653 Ry Harris-Foulkes estimate = -190.97158801 Ry estimated scf accuracy < 1.51362348 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.43 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.1 negative rho (up, down): 2.275E-02 2.148E-02 Magnetic moment per site: atom: 1 charge: 8.0731 magn: 0.0783 constr: 0.0000 atom: 2 charge: 0.4621 magn: 0.0270 constr: 0.0000 atom: 3 charge: 5.1097 magn: 0.6355 constr: 0.0000 atom: 4 charge: 5.1097 magn: 0.6355 constr: 0.0000 atom: 5 charge: 5.1097 magn: 0.6355 constr: 0.0000 total cpu time spent up to now is 103.5 secs total energy = -191.04537034 Ry Harris-Foulkes estimate = -191.76898776 Ry estimated scf accuracy < 1.58486774 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.97 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 2.6 negative rho (up, down): 2.254E-02 2.227E-02 Magnetic moment per site: atom: 1 charge: 7.9388 magn: -0.0748 constr: 0.0000 atom: 2 charge: 0.4423 magn: -0.0197 constr: 0.0000 atom: 3 charge: 5.1858 magn: 0.0666 constr: 0.0000 atom: 4 charge: 5.1858 magn: 0.0666 constr: 0.0000 atom: 5 charge: 5.1858 magn: 0.0666 constr: 0.0000 total cpu time spent up to now is 107.7 secs total energy = -191.48736643 Ry Harris-Foulkes estimate = -191.48889283 Ry estimated scf accuracy < 0.11312577 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.58 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.9 negative rho (up, down): 2.264E-02 2.246E-02 Magnetic moment per site: atom: 1 charge: 7.9413 magn: -0.0398 constr: 0.0000 atom: 2 charge: 0.4369 magn: -0.0118 constr: 0.0000 atom: 3 charge: 5.1849 magn: 0.0253 constr: 0.0000 atom: 4 charge: 5.1849 magn: 0.0253 constr: 0.0000 atom: 5 charge: 5.1849 magn: 0.0253 constr: 0.0000 total cpu time spent up to now is 111.9 secs total energy = -191.51048791 Ry Harris-Foulkes estimate = -191.50977867 Ry estimated scf accuracy < 0.00117174 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.3 negative rho (up, down): 2.263E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9440 magn: -0.0050 constr: 0.0000 atom: 2 charge: 0.4370 magn: -0.0019 constr: 0.0000 atom: 3 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 4 charge: 5.1802 magn: 0.0052 constr: 0.0000 atom: 5 charge: 5.1802 magn: 0.0052 constr: 0.0000 total cpu time spent up to now is 116.3 secs total energy = -191.51118826 Ry Harris-Foulkes estimate = -191.51096656 Ry estimated scf accuracy < 0.00030592 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-07, avg # of iterations = 2.5 negative rho (up, down): 2.260E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9437 magn: 0.0001 constr: 0.0000 atom: 2 charge: 0.4373 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 4 charge: 5.1806 magn: 0.0002 constr: 0.0000 atom: 5 charge: 5.1806 magn: 0.0002 constr: 0.0000 total cpu time spent up to now is 120.5 secs total energy = -191.51135730 Ry Harris-Foulkes estimate = -191.51135083 Ry estimated scf accuracy < 0.00001194 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 2.7 negative rho (up, down): 2.260E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9438 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 124.8 secs total energy = -191.51136593 Ry Harris-Foulkes estimate = -191.51136616 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.5 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 129.1 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 2.9 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 133.4 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 4.5E-10 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-12, avg # of iterations = 1.6 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 137.5 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 1.3E-10 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-13, avg # of iterations = 2.5 negative rho (up, down): 2.259E-02 2.259E-02 Magnetic moment per site: atom: 1 charge: 7.9439 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4374 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 4 charge: 5.1805 magn: -0.0000 constr: 0.0000 atom: 5 charge: 5.1805 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 141.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 17.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.7495 17.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5968 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1499 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9786 15.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2645 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0605 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6079 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7865 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0212 9.0212 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2659 PWs) bands (ev): -30.1499 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2969 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3293 11.3293 11.3293 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49841460 Ry hartree contribution = 29.83711384 Ry xc contribution = -48.35009218 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 2.259E-02 2.259E-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): 2.259E-02 2.259E-02 total stress (Ry/bohr**3) (kbar) P= -0.36 -0.00000244 0.00000000 0.00000000 -0.36 0.00 0.00 0.00000000 -0.00000244 0.00000000 0.00 -0.36 0.00 0.00000000 0.00000000 -0.00000244 0.00 0.00 -0.36 kinetic stress (kbar) 20158.27 0.00 0.00 0.00 20158.27 0.00 0.00 0.00 20158.27 local stress (kbar) -4081.29 -0.00 0.00 -0.00 -4081.29 0.00 0.00 0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 -0.00 0.00 -0.00 1497.76 0.00 0.00 0.00 1497.76 corecor stress (kbar) -6882.49 0.00 0.00 0.00 -6882.49 -0.00 0.00 -0.00 -6882.49 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 13.42s CPU 13.58s WALL ( 2 calls) electrons : 93.60s CPU 94.67s WALL ( 2 calls) forces : 14.92s CPU 15.03s WALL ( 2 calls) stress : 36.81s CPU 37.10s WALL ( 2 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 2 calls) potinit : 2.52s CPU 2.56s WALL ( 2 calls) Called by electrons: c_bands : 19.63s CPU 19.77s WALL ( 22 calls) sum_band : 34.32s CPU 34.71s WALL ( 22 calls) v_of_rho : 9.56s CPU 9.79s WALL ( 24 calls) v_h : 0.32s CPU 0.33s WALL ( 24 calls) v_xc : 10.66s CPU 10.92s WALL ( 28 calls) newd : 31.21s CPU 31.41s WALL ( 24 calls) mix_rho : 1.26s CPU 1.26s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.51s WALL ( 250 calls) cegterg : 17.31s CPU 17.41s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 110 calls) addusdens : 28.37s CPU 28.70s WALL ( 22 calls) Called by *egterg: h_psi : 14.84s CPU 14.87s WALL ( 438 calls) s_psi : 0.66s CPU 0.70s WALL ( 438 calls) g_psi : 0.09s CPU 0.11s WALL ( 318 calls) cdiaghg : 0.36s CPU 0.35s WALL ( 428 calls) cegterg:over : 0.56s CPU 0.59s WALL ( 318 calls) cegterg:upda : 0.51s CPU 0.49s WALL ( 318 calls) cegterg:last : 0.21s CPU 0.22s WALL ( 115 calls) Called by h_psi: h_psi:vloc : 13.34s CPU 13.42s WALL ( 438 calls) h_psi:vnl : 1.42s CPU 1.38s WALL ( 438 calls) add_vuspsi : 0.74s CPU 0.73s WALL ( 438 calls) General routines calbec : 0.92s CPU 0.91s WALL ( 568 calls) fft : 5.34s CPU 5.40s WALL ( 812 calls) ffts : 0.09s CPU 0.10s WALL ( 92 calls) fftw : 11.73s CPU 11.65s WALL ( 14900 calls) interpolate : 0.84s CPU 0.85s WALL ( 92 calls) Parallel routines fft_scatter : 2.41s CPU 2.44s WALL ( 15804 calls) PWSCF : 2m39.21s CPU 2m43.12s WALL This run was terminated on: 18:54:56 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915759 resources: utime ~1292s, stime ~8s, Rss ~147404, inblocks ~180293, outblocks ~173978 ; . 184 aiida/nodes/a0/d3/83f3-eda7-45cb-9c87-4d390eae3b25/path/data-file.xml a35c19877f2ecc70ee5b57d6f76003aa aaceda9c1eb48f7792c535e44731ed54e0216816 ? ? ;
T T F F None free 6.952816680641768E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680641768E+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 Al 2.698153800000000E+001 al_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Y 8.890585000000000E+001 y_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 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2632 2624 2659 2634 2620 2631 2634 2636 2644 2620 2624 2608 ; . 185 aiida/nodes/a2/ . . ? ? . . 186 aiida/nodes/a2/d4/ . . ? ? . . 187 aiida/nodes/a2/d4/e58d-9806-44c5-99e8-17a002ceb546/ . . ? ? . . 188 aiida/nodes/a2/d4/e58d-9806-44c5-99e8-17a002ceb546/path/ . . ? ? . . 189 aiida/nodes/a3/ . . ? ? . . 190 aiida/nodes/a3/37/ . . ? ? . . 191 aiida/nodes/a3/37/e5cd-0ce3-478f-ba9f-0387e2510bed/ . . ? ? . . 192 aiida/nodes/a3/37/e5cd-0ce3-478f-ba9f-0387e2510bed/path/ . . ? ? . . 193 aiida/nodes/a9/ . . ? ? . . 194 aiida/nodes/a9/d8/ . . ? ? . . 195 aiida/nodes/a9/d8/fe3b-6475-4876-9a24-e5589faffe85/ . . ? ? . . 196 aiida/nodes/a9/d8/fe3b-6475-4876-9a24-e5589faffe85/path/ . . ? ? . . 197 aiida/nodes/b2/ . . ? ? . . 198 aiida/nodes/b2/bb/ . . ? ? . . 199 aiida/nodes/b2/bb/a708-8611-401a-976b-71d180f83def/ . . ? ? . . 200 aiida/nodes/b2/bb/a708-8611-401a-976b-71d180f83def/path/ . . ? ? . . 201 aiida/nodes/b2/bb/a708-8611-401a-976b-71d180f83def/path/absolute_magnetization.npy cb9103f100ee1937932d386f7ceae359 aa6d86b34dddc9f000a989ad4d2af94a560d0206 ? ? ;=93NUMPY=01=00F=00{'descr': ' matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.044033 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.404E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 58.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 4.437E-02 0.000E+00 total cpu time spent up to now is 12.2 secs total energy = -190.93677470 Ry Harris-Foulkes estimate = -191.87472372 Ry estimated scf accuracy < 1.22414053 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.8 negative rho (up, down): 4.407E-02 0.000E+00 total cpu time spent up to now is 15.1 secs total energy = -191.00289232 Ry Harris-Foulkes estimate = -191.98414145 Ry estimated scf accuracy < 2.22570736 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 2.9 negative rho (up, down): 4.445E-02 0.000E+00 total cpu time spent up to now is 17.9 secs total energy = -191.50731214 Ry Harris-Foulkes estimate = -191.52188658 Ry estimated scf accuracy < 0.03914286 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.1 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 20.6 secs total energy = -191.50724995 Ry Harris-Foulkes estimate = -191.51098677 Ry estimated scf accuracy < 0.00715366 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 3.0 negative rho (up, down): 4.527E-02 0.000E+00 total cpu time spent up to now is 23.5 secs total energy = -191.50913595 Ry Harris-Foulkes estimate = -191.50935617 Ry estimated scf accuracy < 0.00048428 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.6 negative rho (up, down): 4.525E-02 0.000E+00 total cpu time spent up to now is 26.3 secs total energy = -191.50919704 Ry Harris-Foulkes estimate = -191.50920626 Ry estimated scf accuracy < 0.00001625 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 2.9 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 29.1 secs total energy = -191.50920178 Ry Harris-Foulkes estimate = -191.50920193 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-10, avg # of iterations = 2.5 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 32.0 secs total energy = -191.50920187 Ry Harris-Foulkes estimate = -191.50920187 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.1 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 34.7 secs total energy = -191.50920187 Ry Harris-Foulkes estimate = -191.50920187 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-12, avg # of iterations = 2.0 negative rho (up, down): 4.524E-02 0.000E+00 total cpu time spent up to now is 37.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -30.7337 -10.6195 -10.6195 -10.6195 -7.9980 -5.3279 -5.3279 5.6094 5.6094 5.6094 9.4123 9.4123 9.4123 10.2804 10.2804 10.2804 13.6649 13.6649 15.4513 15.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2705 PWs) bands (ev): -30.7295 -10.7836 -10.6103 -10.6103 -7.7375 -5.4517 -5.3070 5.6408 5.6408 5.7343 8.9274 9.1585 9.1585 9.6670 10.1111 10.1111 14.1100 14.3872 15.5518 16.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2741 PWs) bands (ev): -30.7211 -11.0624 -10.5917 -10.5917 -7.1448 -5.8277 -5.2647 5.6948 5.6948 6.1841 8.2046 8.4334 8.7893 8.7893 9.7528 9.7528 15.1880 15.6348 15.7714 17.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2730 PWs) bands (ev): -30.7168 -11.1852 -10.5823 -10.5823 -6.5852 -6.2993 -5.2432 5.7155 5.7155 6.7857 7.5018 7.9101 8.6689 8.6689 9.5537 9.5537 15.8877 15.8926 16.2229 17.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2714 PWs) bands (ev): -30.7254 -10.8073 -10.7093 -10.6013 -7.5196 -5.4771 -5.3860 5.2669 5.7042 6.3191 8.2121 8.9091 9.1373 9.3404 9.9070 10.2193 14.5683 14.6598 16.1148 16.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2721 PWs) bands (ev): -30.7171 -11.0243 -10.7039 -10.5831 -7.0112 -5.7924 -5.3938 5.2270 5.8318 6.8764 7.3699 8.3588 8.5392 9.3006 9.4685 9.9581 15.4417 15.7561 16.3095 17.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2736 PWs) bands (ev): -30.7129 -11.1348 -10.6866 -10.5740 -6.5533 -6.1835 -5.3842 5.3571 5.8938 6.7773 7.3237 7.9592 8.4250 9.2159 9.4970 9.5205 16.1521 16.3823 16.3979 17.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2706 PWs) bands (ev): -30.7091 -10.9693 -10.8860 -10.5659 -6.7049 -5.7396 -5.6944 4.9586 6.1681 6.3147 7.7792 8.1292 8.3828 8.8338 9.3565 10.3016 15.7141 16.6879 16.9704 17.3653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2704 PWs) bands (ev): -30.7050 -11.0288 -10.8814 -10.5572 -6.4712 -5.9628 -5.6844 4.9522 5.8722 6.3895 7.9980 8.1489 8.3890 8.4219 9.3370 10.3593 16.2683 16.5784 17.2949 17.4082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2704 PWs) bands (ev): -30.7011 -10.9730 -10.9730 -10.5488 -6.4087 -5.8566 -5.8566 4.8025 5.5262 6.8640 7.8073 7.8073 8.6188 8.6188 9.1547 10.6616 16.2440 16.3334 17.9085 17.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2731 PWs) bands (ev): -30.7213 -10.8220 -10.6918 -10.6918 -7.3376 -5.4845 -5.4845 4.8545 6.3743 6.3743 8.1801 8.1801 8.4103 9.7448 10.1167 10.1167 14.8049 14.8049 16.1425 16.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2729 PWs) bands (ev): -30.7131 -10.9884 -10.7123 -10.6565 -6.9019 -5.7858 -5.5002 4.7090 6.4938 7.0253 7.3873 7.4983 8.3638 9.7128 9.8285 9.8900 15.5656 15.6552 16.5472 17.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2714 PWs) bands (ev): -30.7090 -11.0866 -10.6983 -10.6385 -6.5170 -6.1173 -5.5085 4.7883 6.5611 6.6918 7.2500 7.4149 8.8844 9.2131 9.6597 9.7121 16.0414 16.3645 17.0964 17.2178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2719 PWs) bands (ev): -30.7052 -10.9365 -10.8530 -10.6443 -6.6383 -5.7974 -5.7525 4.3513 6.4408 6.9622 7.4179 7.6429 8.1923 9.6297 9.7820 10.3155 15.8302 16.2501 16.5822 17.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2710 PWs) bands (ev): -30.7013 -10.9857 -10.8512 -10.6285 -6.4255 -5.9944 -5.7771 4.2796 6.0794 7.1283 7.2785 7.6526 8.7696 9.3070 9.6775 10.4104 16.3656 16.4441 16.7286 17.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2708 PWs) bands (ev): -30.6974 -10.9326 -10.9326 -10.6143 -6.3550 -5.9372 -5.9372 4.0977 5.8132 7.3258 7.3258 7.6451 9.1629 9.3506 9.3506 10.7142 16.0852 16.5234 17.2412 17.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2698 PWs) bands (ev): -30.6976 -10.8790 -10.7849 -10.7849 -6.4685 -5.9153 -5.9153 3.7270 6.5622 6.9888 6.9888 8.3027 8.3027 10.1646 10.1646 10.4759 16.0570 16.0570 16.1087 17.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2710 PWs) bands (ev): -30.6938 -10.8956 -10.8060 -10.7496 -6.3214 -6.0636 -5.9754 3.5039 6.4246 6.8346 7.0401 8.3602 8.9493 10.1622 10.2115 10.5984 16.0532 16.1136 16.3398 16.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2720 PWs) bands (ev): -30.6900 -10.8485 -10.8485 -10.7421 -6.2430 -6.1011 -6.1011 3.2064 6.4200 6.8889 6.8889 8.7216 9.1795 10.3726 10.3726 10.8244 15.6973 16.0551 16.0551 16.9708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2800 PWs) bands (ev): -30.6863 -10.8046 -10.8046 -10.8046 -6.1845 -6.1845 -6.1845 2.8558 6.7435 6.7435 6.7435 9.1877 9.1877 10.8823 10.8823 10.8823 15.4639 15.4639 15.4639 17.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2869 ev ! total energy = -191.50920187 Ry Harris-Foulkes estimate = -191.50920187 Ry estimated scf accuracy < 4.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -17.76728197 Ry hartree contribution = 30.42127185 Ry xc contribution = -48.24284180 Ry ewald contribution = -155.92034995 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.524E-02 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): 4.524E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -61.34 -0.00041695 0.00000000 0.00000000 -61.34 0.00 0.00 0.00000000 -0.00041695 0.00000000 0.00 -61.34 0.00 0.00000000 0.00000000 -0.00041695 0.00 0.00 -61.34 kinetic stress (kbar) 19481.62 0.00 0.00 0.00 19481.62 0.00 0.00 0.00 19481.62 local stress (kbar) -4256.72 -0.00 -0.00 -0.00 -4256.72 0.00 -0.00 0.00 -4256.72 nonloc. stress (kbar) 7685.98 0.00 0.00 0.00 7685.98 0.00 0.00 0.00 7685.98 hartree stress (kbar) 4305.94 0.00 0.00 0.00 4305.94 0.00 0.00 0.00 4305.94 exc-cor stress (kbar) 1465.12 0.00 0.00 0.00 1465.12 0.00 0.00 0.00 1465.12 corecor stress (kbar) -6673.70 -0.00 -0.00 -0.00 -6673.70 -0.00 -0.00 -0.00 -6673.70 ewald stress (kbar) -22069.56 -0.00 -0.00 -0.00 -22069.56 -0.00 -0.00 -0.00 -22069.56 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 = -191.5092018671 Ry new trust radius = 0.0388025535 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 335.70918 a.u.^3 ( 49.74697 Ang^3 ) CELL_PARAMETERS (angstrom) 3.677806458 0.000000000 0.000000000 0.000000000 3.677806458 0.000000000 0.000000000 0.000000000 3.677806458 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.838903229 1.838903229 1.838903229 O 1.838903229 1.838903229 0.000000000 O 1.838903229 0.000000000 1.838903229 O 0.000000000 1.838903229 1.838903229 Writing output data file aiida.save Check: negative starting charge= -0.044033 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.043977 negative rho (up, down): 4.378E-02 0.000E+00 extrapolated charge 30.97830, renormalised to 32.00000 total cpu time spent up to now is 72.9 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 negative rho (up, down): 4.617E-02 0.000E+00 total cpu time spent up to now is 76.1 secs total energy = -191.41080485 Ry Harris-Foulkes estimate = -192.00385796 Ry estimated scf accuracy < 0.07843035 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 3.9 negative rho (up, down): 4.577E-02 0.000E+00 total cpu time spent up to now is 79.1 secs total energy = -191.48562697 Ry Harris-Foulkes estimate = -191.61717212 Ry estimated scf accuracy < 0.41321489 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.9 negative rho (up, down): 4.551E-02 0.000E+00 total cpu time spent up to now is 81.9 secs total energy = -191.51487174 Ry Harris-Foulkes estimate = -191.52255902 Ry estimated scf accuracy < 0.03936497 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 negative rho (up, down): 4.533E-02 0.000E+00 total cpu time spent up to now is 84.6 secs total energy = -191.51071168 Ry Harris-Foulkes estimate = -191.51578084 Ry estimated scf accuracy < 0.01765842 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 1.9 negative rho (up, down): 4.526E-02 0.000E+00 total cpu time spent up to now is 87.4 secs total energy = -191.51133445 Ry Harris-Foulkes estimate = -191.51206616 Ry estimated scf accuracy < 0.00257086 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-06, avg # of iterations = 1.9 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 90.1 secs total energy = -191.51126836 Ry Harris-Foulkes estimate = -191.51151873 Ry estimated scf accuracy < 0.00048471 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.6 negative rho (up, down): 4.521E-02 0.000E+00 total cpu time spent up to now is 92.9 secs total energy = -191.51140105 Ry Harris-Foulkes estimate = -191.51141726 Ry estimated scf accuracy < 0.00002781 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 2.4 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 95.7 secs total energy = -191.51141550 Ry Harris-Foulkes estimate = -191.51141198 Ry estimated scf accuracy < 0.00000522 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.5 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 98.5 secs total energy = -191.51140584 Ry Harris-Foulkes estimate = -191.51141678 Ry estimated scf accuracy < 0.00002303 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.1 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 101.4 secs total energy = -191.51141044 Ry Harris-Foulkes estimate = -191.51141048 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 2.1 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 104.2 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 107.0 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 3.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 110.0 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141047 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 3.7 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 112.9 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 115.6 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 118.4 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 8.9E-10 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 1.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 121.1 secs total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 1.2E-10 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-13, avg # of iterations = 2.7 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 123.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -30.1417 -10.0397 -10.0397 -10.0397 -7.7396 -4.9383 -4.9383 5.9407 5.9407 5.9407 9.8126 9.8126 9.8126 10.7486 10.7486 10.7486 14.1647 14.1647 15.9996 15.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2705 PWs) bands (ev): -30.1367 -10.2421 -10.0290 -10.0290 -7.4436 -5.0618 -4.9154 5.9685 5.9685 6.0737 9.3051 9.5485 9.5485 10.1323 10.5708 10.5708 14.6279 14.9197 16.1066 16.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3368 ( 2741 PWs) bands (ev): -30.1268 -10.5710 -10.0073 -10.0073 -6.7994 -5.4455 -4.8688 6.0121 6.0121 6.5503 8.5514 8.8746 9.1729 9.1729 10.1926 10.1926 15.7553 16.2222 16.3415 17.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5053 ( 2730 PWs) bands (ev): -30.1218 -10.7122 -9.9964 -9.9964 -6.1777 -5.9648 -4.8451 6.0258 6.0258 7.1900 7.9053 8.2446 9.0563 9.0563 9.9809 9.9809 16.4719 16.4961 16.8373 18.6618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2714 PWs) bands (ev): -30.1318 -10.2741 -10.1454 -10.0185 -7.2011 -5.0845 -4.9973 5.5888 6.0307 6.6731 8.5744 9.2873 9.5803 9.7389 10.3567 10.6828 15.1025 15.2013 16.7011 16.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3368 ( 2721 PWs) bands (ev): -30.1221 -10.5250 -10.1407 -9.9974 -6.6544 -5.4080 -5.0046 5.5554 6.1531 7.2423 7.7293 8.7612 8.9079 9.7040 9.8953 10.4063 16.0152 16.3466 16.9100 17.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5053 ( 2736 PWs) bands (ev): -30.1172 -10.6514 -10.1201 -9.9868 -6.1567 -5.8295 -4.9946 5.6966 6.2103 7.1210 7.7138 8.3336 8.7973 9.6274 9.9247 9.9361 16.7642 17.0050 17.0055 18.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368 0.3368 ( 2706 PWs) bands (ev): -30.1126 -10.4579 -10.3522 -9.9774 -6.3383 -5.3400 -5.3253 5.3010 6.4989 6.6391 8.1748 8.4773 8.7837 9.2312 9.7767 10.7494 16.2982 17.3182 17.6362 18.0263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3368-0.5053 ( 2704 PWs) bands (ev): -30.1079 -10.5223 -10.3477 -9.9673 -6.1118 -5.5748 -5.2977 5.3115 6.1753 6.7257 8.3454 8.5511 8.7938 8.7971 9.7640 10.8036 16.8753 17.2293 17.9564 18.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5053-0.5053 ( 2704 PWs) bands (ev): -30.1033 -10.4534 -10.4534 -9.9576 -6.0866 -5.4534 -5.4534 5.1673 5.8143 7.2312 8.1440 8.1440 9.0373 9.0373 9.5756 11.1173 16.8825 16.9419 18.5983 18.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2731 PWs) bands (ev): -30.1271 -10.2931 -10.1245 -10.1245 -7.0028 -5.0949 -5.0949 5.1624 6.7272 6.7272 8.5360 8.5360 8.8357 10.1587 10.5734 10.5734 15.3468 15.3468 16.7590 17.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3368 ( 2729 PWs) bands (ev): -30.1174 -10.4818 -10.1517 -10.0820 -6.5398 -5.4014 -5.1168 5.0239 6.8419 7.3934 7.7683 7.8403 8.7422 10.1267 10.2740 10.3292 16.1435 16.2355 17.1823 17.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5053 ( 2714 PWs) bands (ev): -30.1126 -10.5934 -10.1355 -10.0604 -6.1280 -5.7528 -5.1284 5.1185 6.9042 7.0349 7.5912 7.7973 9.2925 9.6311 10.0704 10.1419 16.6480 16.9780 17.7445 17.8944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368 0.3368 ( 2719 PWs) bands (ev): -30.1082 -10.4183 -10.3125 -10.0681 -6.2725 -5.4093 -5.3848 4.6738 6.7731 7.3248 7.7806 8.0122 8.5769 10.0579 10.2134 10.7603 16.4204 16.8621 17.2350 18.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3368-0.5053 ( 2710 PWs) bands (ev): -30.1035 -10.4704 -10.3115 -10.0492 -6.0656 -5.6131 -5.4038 4.6134 6.3942 7.4886 7.6307 8.0319 9.1783 9.7229 10.1065 10.8554 16.9812 17.0923 17.3650 17.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5053-0.5053 ( 2708 PWs) bands (ev): -30.0990 -10.4049 -10.4049 -10.0324 -6.0287 -5.5491 -5.5491 4.4334 6.1194 7.6781 7.6781 8.0370 9.5843 9.7700 9.7700 11.1719 16.7192 17.1397 17.9157 17.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368 0.3368 ( 2698 PWs) bands (ev): -30.0992 -10.3477 -10.2298 -10.2298 -6.1071 -5.5511 -5.5511 4.0407 6.9030 7.3432 7.3432 8.7017 8.7017 10.6089 10.6089 10.9216 16.6684 16.6684 16.7506 18.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368 0.3368-0.5053 ( 2710 PWs) bands (ev): -30.0947 -10.3609 -10.2569 -10.1867 -5.9669 -5.6980 -5.6237 3.8160 6.7602 7.1888 7.4002 8.7635 9.3674 10.6060 10.6532 11.0496 16.6930 16.7421 16.9820 17.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3368-0.5053-0.5053 ( 2720 PWs) bands (ev): -30.0903 -10.3029 -10.3029 -10.1780 -5.9077 -5.7443 -5.7443 3.5099 6.7636 7.2487 7.2487 9.1365 9.6018 10.8202 10.8202 11.2867 16.3210 16.6926 16.6926 17.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5053-0.5053-0.5053 ( 2800 PWs) bands (ev): -30.0860 -10.2490 -10.2490 -10.2490 -5.8442 -5.8442 -5.8442 3.1463 7.1065 7.1065 7.1065 9.6106 9.6106 11.3471 11.3471 11.3471 16.0821 16.0821 16.0821 17.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9696 ev ! total energy = -191.51141046 Ry Harris-Foulkes estimate = -191.51141046 Ry estimated scf accuracy < 1.1E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -15.40845441 Ry hartree contribution = 29.81419937 Ry xc contribution = -48.35441604 Ry ewald contribution = -157.56273939 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 2.46 0.00001674 0.00000000 0.00000000 2.46 0.00 0.00 0.00000000 0.00001674 0.00000000 0.00 2.46 0.00 0.00000000 0.00000000 0.00001674 0.00 0.00 2.46 kinetic stress (kbar) 20185.40 0.00 0.00 0.00 20185.40 0.00 0.00 0.00 20185.40 local stress (kbar) -4074.09 -0.00 -0.00 -0.00 -4074.09 -0.00 -0.00 -0.00 -4074.09 nonloc. stress (kbar) 7942.44 0.00 0.00 0.00 7942.44 0.00 0.00 0.00 7942.44 hartree stress (kbar) 4354.78 0.00 0.00 0.00 4354.78 0.00 0.00 0.00 4354.78 exc-cor stress (kbar) 1499.05 0.00 0.00 0.00 1499.05 -0.00 0.00 -0.00 1499.05 corecor stress (kbar) -6890.87 -0.00 -0.00 -0.00 -6890.87 -0.00 -0.00 -0.00 -6890.87 ewald stress (kbar) -23014.24 -0.00 -0.00 -0.00 -23014.24 -0.00 -0.00 -0.00 -23014.24 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 = -191.5092018671 Ry enthalpy new = -191.5114104609 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0014603515 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 Writing output data file aiida.save Check: negative starting charge= -0.043977 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.043980 negative rho (up, down): 4.524E-02 0.000E+00 extrapolated charge 32.03822, renormalised to 32.00000 total cpu time spent up to now is 159.8 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 negative rho (up, down): 4.515E-02 0.000E+00 total cpu time spent up to now is 162.6 secs total energy = -191.51127365 Ry Harris-Foulkes estimate = -191.49356967 Ry estimated scf accuracy < 0.00010719 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 3.9 negative rho (up, down): 4.517E-02 0.000E+00 total cpu time spent up to now is 165.6 secs total energy = -191.51138463 Ry Harris-Foulkes estimate = -191.51155792 Ry estimated scf accuracy < 0.00053695 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 2.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 168.4 secs total energy = -191.51141777 Ry Harris-Foulkes estimate = -191.51142978 Ry estimated scf accuracy < 0.00005785 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 171.1 secs total energy = -191.51141359 Ry Harris-Foulkes estimate = -191.51141933 Ry estimated scf accuracy < 0.00002331 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 1.8 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 173.9 secs total energy = -191.51141320 Ry Harris-Foulkes estimate = -191.51141500 Ry estimated scf accuracy < 0.00000519 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 176.6 secs total energy = -191.51141368 Ry Harris-Foulkes estimate = -191.51141375 Ry estimated scf accuracy < 0.00000039 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 179.4 secs total energy = -191.51141361 Ry Harris-Foulkes estimate = -191.51141370 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 2.2 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 182.2 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 7.4E-11 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 4.3 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 185.2 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 2.4 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 188.1 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-13, avg # of iterations = 3.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 191.0 secs total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 193.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9533 -4.9533 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7306 10.7306 10.7306 14.1455 14.1455 15.9785 15.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2705 PWs) bands (ev): -30.1595 -10.2627 -10.0513 -10.0513 -7.4550 -5.0768 -4.9305 5.9558 5.9558 6.0606 9.2906 9.5335 9.5335 10.1143 10.5530 10.5530 14.6079 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3367 ( 2741 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7334 16.1996 16.3196 17.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5051 ( 2730 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1936 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2714 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7236 10.3394 10.6649 15.0820 15.1805 16.6786 16.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3367 ( 2721 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0196 5.5428 6.1407 7.2282 7.7154 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8869 17.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5051 ( 2736 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6115 9.9082 9.9200 16.7407 16.9810 16.9821 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367 0.3367 ( 2706 PWs) bands (ev): -30.1355 -10.4774 -10.3726 -10.0000 -6.3526 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2158 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367-0.5051 ( 2704 PWs) bands (ev): -30.1308 -10.5416 -10.3680 -9.9900 -6.1257 -5.5898 -5.3126 5.2977 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5051-0.5051 ( 2704 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9803 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5717 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2731 PWs) bands (ev): -30.1498 -10.3132 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3367 ( 2729 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1107 10.2568 10.3122 16.1212 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5051 ( 2714 PWs) bands (ev): -30.1355 -10.6121 -10.1571 -10.0826 -6.1432 -5.7669 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1253 16.6246 16.9544 17.7195 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367 0.3367 ( 2719 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4243 -5.3989 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367-0.5051 ( 2710 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7068 10.0900 10.8382 16.9575 17.0673 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5051-0.5051 ( 2708 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6947 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367 0.3367 ( 2698 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1211 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6863 8.6863 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367-0.5051 ( 2710 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2083 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367-0.5051-0.5051 ( 2720 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5855 10.8029 10.8029 11.2689 16.2969 16.6680 16.6680 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5051-0.5051-0.5051 ( 2800 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5943 9.5943 11.3292 11.3292 11.3292 16.0582 16.0582 16.0582 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51141365 Ry Harris-Foulkes estimate = -191.51141365 Ry estimated scf accuracy < 3.9E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49851035 Ry hartree contribution = 29.83718075 Ry xc contribution = -48.35011093 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.519E-02 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): 4.519E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.12 -0.00000082 0.00000000 0.00000000 -0.12 0.00 0.00 0.00000000 -0.00000082 0.00000000 0.00 -0.12 0.00 0.00000000 0.00000000 -0.00000082 0.00 0.00 -0.12 kinetic stress (kbar) 20158.12 0.00 0.00 0.00 20158.12 0.00 0.00 0.00 20158.12 local stress (kbar) -4081.36 0.00 0.00 0.00 -4081.36 0.00 0.00 0.00 -4081.36 nonloc. stress (kbar) 7932.51 0.00 0.00 0.00 7932.51 0.00 0.00 0.00 7932.51 hartree stress (kbar) 4352.93 0.00 -0.00 0.00 4352.93 0.00 -0.00 0.00 4352.93 exc-cor stress (kbar) 1497.75 -0.00 -0.00 -0.00 1497.75 -0.00 -0.00 -0.00 1497.75 corecor stress (kbar) -6882.48 0.00 -0.00 0.00 -6882.48 -0.00 -0.00 -0.00 -6882.48 ewald stress (kbar) -22977.59 0.00 -0.00 0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 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 = -191.5114136501 Ry Begin final coordinates new unit-cell volume = 336.11070 a.u.^3 ( 49.80647 Ang^3 ) CELL_PARAMETERS (angstrom) 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 0.000000000 0.000000000 0.000000000 3.679272123 ATOMIC_POSITIONS (angstrom) Y 0.000000000 0.000000000 0.000000000 Al 1.839636061 1.839636061 1.839636061 O 1.839636061 1.839636061 0.000000000 O 1.839636061 0.000000000 1.839636061 O 0.000000000 1.839636061 1.839636061 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 2313 933 285 83599 21079 3575 bravais-lattice index = 0 lattice parameter (alat) = 7.0233 a.u. unit-cell volume = 336.1107 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0) celldm(1)= 7.023255 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) = ( 0.989971 0.000000 0.000000 ) a(2) = ( 0.000000 0.989971 0.000000 ) a(3) = ( 0.000000 0.000000 0.989971 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.010131 0.000000 0.000000 ) b(2) = ( 0.000000 1.010131 0.000000 ) b(3) = ( 0.000000 0.000000 1.010131 ) PseudoPot. # 1 for Al read from file: ./pseudo/al_pbesol_v1.uspp.F.UPF MD5 check sum: 6741bacbf7acc11acbeee135211c012e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 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 Y read from file: ./pseudo/y_pbesol_v1.uspp.F.UPF MD5 check sum: 8f752e6dcfeb6adf87aa69258a030832 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 885 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 Al 3.00 26.98154 Al( 1.00) O 6.00 15.99940 O ( 1.00) Y 11.00 88.90585 Y ( 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 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.4949853 0.4949853 0.4949853 ) 3 O tau( 3) = ( 0.4949853 0.4949853 0.0000000 ) 4 O tau( 4) = ( 0.4949853 0.0000000 0.4949853 ) 5 O tau( 5) = ( 0.0000000 0.4949853 0.4949853 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Y tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al 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 0.1683552), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3367103), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5050655), wk = 0.0277778 k( 5) = ( 0.0000000 0.1683552 0.1683552), wk = 0.1111111 k( 6) = ( 0.0000000 0.1683552 0.3367103), wk = 0.2222222 k( 7) = ( 0.0000000 0.1683552 -0.5050655), wk = 0.1111111 k( 8) = ( 0.0000000 0.3367103 0.3367103), wk = 0.1111111 k( 9) = ( 0.0000000 0.3367103 -0.5050655), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5050655 -0.5050655), wk = 0.0277778 k( 11) = ( 0.1683552 0.1683552 0.1683552), wk = 0.0740741 k( 12) = ( 0.1683552 0.1683552 0.3367103), wk = 0.2222222 k( 13) = ( 0.1683552 0.1683552 -0.5050655), wk = 0.1111111 k( 14) = ( 0.1683552 0.3367103 0.3367103), wk = 0.2222222 k( 15) = ( 0.1683552 0.3367103 -0.5050655), wk = 0.2222222 k( 16) = ( 0.1683552 -0.5050655 -0.5050655), wk = 0.0555556 k( 17) = ( 0.3367103 0.3367103 0.3367103), wk = 0.0740741 k( 18) = ( 0.3367103 0.3367103 -0.5050655), wk = 0.1111111 k( 19) = ( 0.3367103 -0.5050655 -0.5050655), wk = 0.0555556 k( 20) = ( -0.5050655 -0.5050655 -0.5050655), 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: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21079 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 2666, 20) NL pseudopotentials 2.68 Mb ( 2666, 66) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.64 Mb ( 83599) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 2666, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 66, 20) Arrays for rho mixing 26.37 Mb ( 216000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.043979 starting charge 31.99352, renormalised to 32.00000 negative rho (up, down): 4.399E-02 0.000E+00 Starting wfc are 29 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 222.4 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.8 negative rho (up, down): 4.430E-02 0.000E+00 total cpu time spent up to now is 225.8 secs total energy = -190.95849021 Ry Harris-Foulkes estimate = -191.88184389 Ry estimated scf accuracy < 1.20512091 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 3.6 negative rho (up, down): 4.414E-02 0.000E+00 total cpu time spent up to now is 228.6 secs total energy = -191.05209620 Ry Harris-Foulkes estimate = -191.95346560 Ry estimated scf accuracy < 2.00376579 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 2.9 negative rho (up, down): 4.453E-02 0.000E+00 total cpu time spent up to now is 231.3 secs total energy = -191.50840149 Ry Harris-Foulkes estimate = -191.52189054 Ry estimated scf accuracy < 0.03380417 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.0 negative rho (up, down): 4.513E-02 0.000E+00 total cpu time spent up to now is 233.9 secs total energy = -191.51023873 Ry Harris-Foulkes estimate = -191.51236329 Ry estimated scf accuracy < 0.00422736 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.8 negative rho (up, down): 4.520E-02 0.000E+00 total cpu time spent up to now is 236.7 secs total energy = -191.51131856 Ry Harris-Foulkes estimate = -191.51147294 Ry estimated scf accuracy < 0.00033004 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.9 negative rho (up, down): 4.519E-02 0.000E+00 total cpu time spent up to now is 239.3 secs total energy = -191.51136320 Ry Harris-Foulkes estimate = -191.51136836 Ry estimated scf accuracy < 0.00000907 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.9 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 242.0 secs total energy = -191.51136600 Ry Harris-Foulkes estimate = -191.51136611 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-10, avg # of iterations = 2.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 244.8 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136608 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 2.0 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 247.4 secs total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-12, avg # of iterations = 2.5 negative rho (up, down): 4.518E-02 0.000E+00 total cpu time spent up to now is 250.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -30.1644 -10.0620 -10.0620 -10.0620 -7.7496 -4.9534 -4.9534 5.9279 5.9279 5.9279 9.7972 9.7972 9.7972 10.7305 10.7305 10.7305 14.1455 14.1455 15.9786 17.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1684 ( 2645 PWs) bands (ev): -30.1594 -10.2627 -10.0513 -10.0513 -7.4550 -5.0769 -4.9305 5.9558 5.9558 6.0605 9.2905 9.5335 9.5335 10.1143 10.5530 10.5530 14.6080 14.8992 16.0853 16.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3367 ( 2657 PWs) bands (ev): -30.1496 -10.5896 -10.0297 -10.0297 -6.8129 -5.4604 -4.8841 5.9998 5.9998 6.5362 8.5380 8.8575 9.1581 9.1581 10.1756 10.1756 15.7335 16.1996 16.3196 17.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5051 ( 2666 PWs) bands (ev): -30.1446 -10.7300 -10.0189 -10.0189 -6.1937 -5.9777 -4.8605 6.0138 6.0138 7.1744 7.8897 8.2317 9.0414 9.0414 9.9644 9.9644 16.4496 16.4727 16.8137 18.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.1684 ( 2650 PWs) bands (ev): -30.1546 -10.2943 -10.1670 -10.0408 -7.2136 -5.0997 -5.0123 5.5764 6.0181 6.6594 8.5604 9.2728 9.5632 9.7235 10.3394 10.6649 15.0820 15.1805 16.7495 17.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684 0.3367 ( 2638 PWs) bands (ev): -30.1449 -10.5439 -10.1622 -10.0198 -6.6683 -5.4229 -5.0197 5.5428 6.1407 7.2282 7.7155 8.7457 8.8937 9.6885 9.8789 10.3890 15.9932 16.3239 16.8870 17.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1684-0.5051 ( 2642 PWs) bands (ev): -30.1400 -10.6697 -10.1418 -10.0093 -6.1722 -5.8432 -5.0096 5.6835 6.1981 7.1077 7.6987 8.3192 8.7830 9.6116 9.9082 9.9200 16.7407 16.9811 16.9822 18.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367 0.3367 ( 2636 PWs) bands (ev): -30.1355 -10.4773 -10.3726 -10.0000 -6.3527 -5.3556 -5.3395 5.2878 6.4861 6.6266 8.1595 8.4639 8.7682 9.2159 9.7605 10.7321 16.2758 17.2939 17.6106 18.0009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3367-0.5051 ( 2632 PWs) bands (ev): -30.1308 -10.5415 -10.3680 -9.9900 -6.1258 -5.5899 -5.3127 5.2976 6.1636 6.7127 8.3320 8.5355 8.7782 8.7826 9.7475 10.7864 16.8520 17.2043 17.9310 18.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5051-0.5051 ( 2624 PWs) bands (ev): -30.1262 -10.4732 -10.4732 -9.9802 -6.0990 -5.4691 -5.4691 5.1532 5.8031 7.2170 8.1310 8.1310 9.0211 9.0211 9.5594 11.0997 16.8579 16.9185 18.5718 18.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.1684 ( 2659 PWs) bands (ev): -30.1498 -10.3131 -10.1462 -10.1462 -7.0159 -5.1099 -5.1099 5.1505 6.7136 6.7136 8.5223 8.5223 8.8193 10.1428 10.5558 10.5558 15.3260 15.3260 16.7353 17.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684 0.3367 ( 2634 PWs) bands (ev): -30.1403 -10.5010 -10.1732 -10.1040 -6.5540 -5.4163 -5.1316 5.0117 6.8285 7.3792 7.7536 7.8271 8.7276 10.1108 10.2568 10.3123 16.1213 16.2132 17.1579 17.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.1684-0.5051 ( 2620 PWs) bands (ev): -30.1355 -10.6121 -10.1570 -10.0826 -6.1433 -5.7670 -5.1431 5.1058 6.8910 7.0217 7.5781 7.7826 9.2768 9.6150 10.0546 10.1254 16.6247 16.9544 17.7196 17.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367 0.3367 ( 2631 PWs) bands (ev): -30.1311 -10.4380 -10.3331 -10.0902 -6.2868 -5.4244 -5.3990 4.6613 6.7603 7.3108 7.7666 7.9979 8.5621 10.0414 10.1968 10.7431 16.3977 16.8385 17.2099 17.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684 0.3367-0.5051 ( 2634 PWs) bands (ev): -30.1265 -10.4900 -10.3321 -10.0714 -6.0796 -5.6279 -5.4183 4.6005 6.3821 7.4747 7.6171 8.0173 9.1626 9.7069 10.0900 10.8383 16.9575 17.0674 17.3405 17.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1684-0.5051-0.5051 ( 2636 PWs) bands (ev): -30.1219 -10.4250 -10.4250 -10.0547 -6.0413 -5.5642 -5.5642 4.4204 6.1076 7.6645 7.6645 8.0219 9.5681 9.7538 9.7538 11.1543 16.6948 17.1160 17.8897 17.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367 0.3367 ( 2644 PWs) bands (ev): -30.1222 -10.3679 -10.2510 -10.2510 -6.1212 -5.5651 -5.5651 4.0286 6.8898 7.3295 7.3295 8.6862 8.6862 10.5918 10.5918 10.9044 16.6449 16.6449 16.7259 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367 0.3367-0.5051 ( 2620 PWs) bands (ev): -30.1177 -10.3813 -10.2779 -10.2082 -5.9806 -5.7121 -5.6373 3.8039 6.7472 7.1751 7.3863 8.7480 9.3513 10.5889 10.6362 11.0322 16.6683 16.7180 16.9573 17.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3367-0.5051-0.5051 ( 2624 PWs) bands (ev): -30.1133 -10.3237 -10.3237 -10.1996 -5.9206 -5.7581 -5.7581 3.4982 6.7503 7.2347 7.2347 9.1205 9.5856 10.8030 10.8030 11.2689 16.2970 16.6681 16.6681 17.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5051-0.5051-0.5051 ( 2608 PWs) bands (ev): -30.1090 -10.2702 -10.2702 -10.2702 -5.8573 -5.8573 -5.8573 3.1351 7.0925 7.0925 7.0925 9.5944 9.5944 11.3292 11.3292 11.3292 16.0583 16.0583 16.0583 17.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9433 ev ! total energy = -191.51136607 Ry Harris-Foulkes estimate = -191.51136607 Ry estimated scf accuracy < 9.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -15.49842653 Ry hartree contribution = 29.83712935 Ry xc contribution = -48.35009576 Ry ewald contribution = -157.49997313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 4.518E-02 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): 4.518E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.35 -0.00000240 0.00000000 0.00000000 -0.35 0.00 0.00 0.00000000 -0.00000240 0.00000000 0.00 -0.35 0.00 0.00000000 0.00000000 -0.00000240 0.00 0.00 -0.35 kinetic stress (kbar) 20158.28 0.00 0.00 0.00 20158.28 0.00 0.00 0.00 20158.28 local stress (kbar) -4081.29 -0.00 0.00 -0.00 -4081.29 -0.00 0.00 -0.00 -4081.29 nonloc. stress (kbar) 7932.05 0.00 0.00 0.00 7932.05 0.00 0.00 0.00 7932.05 hartree stress (kbar) 4352.92 -0.00 0.00 -0.00 4352.92 -0.00 0.00 -0.00 4352.92 exc-cor stress (kbar) 1497.76 -0.00 -0.00 -0.00 1497.76 -0.00 -0.00 -0.00 1497.76 corecor stress (kbar) -6882.48 0.00 -0.00 0.00 -6882.48 -0.00 -0.00 -0.00 -6882.48 ewald stress (kbar) -22977.59 -0.00 -0.00 -0.00 -22977.59 -0.00 -0.00 -0.00 -22977.59 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file aiida.save init_run : 11.98s CPU 12.16s WALL ( 2 calls) electrons : 139.06s CPU 140.94s WALL ( 4 calls) update_pot : 16.48s CPU 16.60s WALL ( 2 calls) forces : 27.54s CPU 27.69s WALL ( 4 calls) stress : 59.50s CPU 60.02s WALL ( 4 calls) Called by init_run: wfcinit : 0.44s CPU 0.45s WALL ( 2 calls) potinit : 2.04s CPU 2.09s WALL ( 2 calls) Called by electrons: c_bands : 24.17s CPU 24.47s WALL ( 50 calls) sum_band : 46.99s CPU 47.57s WALL ( 50 calls) v_of_rho : 9.33s CPU 9.56s WALL ( 54 calls) v_h : 0.66s CPU 0.64s WALL ( 54 calls) v_xc : 9.84s CPU 10.10s WALL ( 62 calls) newd : 61.04s CPU 61.55s WALL ( 54 calls) mix_rho : 1.41s CPU 1.43s WALL ( 50 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.65s WALL ( 330 calls) cegterg : 21.66s CPU 21.88s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 150 calls) addusdens : 39.07s CPU 39.60s WALL ( 50 calls) Called by *egterg: h_psi : 18.17s CPU 18.30s WALL ( 545 calls) s_psi : 0.90s CPU 0.88s WALL ( 545 calls) g_psi : 0.13s CPU 0.15s WALL ( 389 calls) cdiaghg : 0.39s CPU 0.41s WALL ( 533 calls) cegterg:over : 0.76s CPU 0.76s WALL ( 389 calls) cegterg:upda : 0.52s CPU 0.59s WALL ( 389 calls) cegterg:last : 0.29s CPU 0.28s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 16.39s CPU 16.47s WALL ( 545 calls) h_psi:vnl : 1.70s CPU 1.74s WALL ( 545 calls) add_vuspsi : 0.86s CPU 0.91s WALL ( 545 calls) General routines calbec : 1.20s CPU 1.20s WALL ( 719 calls) fft : 6.17s CPU 6.29s WALL ( 950 calls) ffts : 0.12s CPU 0.11s WALL ( 104 calls) fftw : 15.09s CPU 15.17s WALL ( 19264 calls) interpolate : 0.96s CPU 0.96s WALL ( 104 calls) Parallel routines fft_scatter : 2.88s CPU 2.91s WALL ( 20318 calls) PWSCF : 4m17.30s CPU 4m22.26s WALL This run was terminated on: 18:41:50 27Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 2915540 resources: utime ~2078s, stime ~14s, Rss ~135504, inblocks ~191319, outblocks ~152167 ; . 226 aiida/nodes/be/5b/9b68-6c6a-4167-a622-2ab827ee5b53/path/data-file.xml 3e9bc3d4d295a0e185ca51d144c8ee3f 7b9bca444c68e7db60953a44077034583061b638 ? ? ;
T T F F None free 7.023255404182637E+000 7.023255404182637E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680728419E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680728419E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.952816680728419E+000 1.010130962268782E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.010130962268782E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.010130962268782E+000 5 3 Al 2.698153800000000E+001 al_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF Y 8.890585000000000E+001 y_pbesol_v1.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 3.000000000000000E+001 3.000000000000000E+002 2666 F 83599 21079 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC T 0 1.000000000000000E-002 F F 20 0 0.000000000000000E+000 1 8 1 8 1 8 1 1 20 1 F 29 20 3.200000000000000E+001 4.756579906055398E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.259259259259257E-003 0.000000000000000E+000 0.000000000000000E+000 1.683551603781303E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 3.367103207562607E-001 5.555555555555554E-002 0.000000000000000E+000 0.000000000000000E+000 -5.050654811343910E-001 2.777777777777777E-002 0.000000000000000E+000 1.683551603781303E-001 1.683551603781303E-001 1.111111111111111E-001 0.000000000000000E+000 1.683551603781303E-001 3.367103207562607E-001 2.222222222222222E-001 0.000000000000000E+000 1.683551603781303E-001 -5.050654811343910E-001 1.111111111111111E-001 0.000000000000000E+000 3.367103207562607E-001 3.367103207562607E-001 1.111111111111111E-001 0.000000000000000E+000 3.367103207562607E-001 -5.050654811343910E-001 1.111111111111111E-001 0.000000000000000E+000 -5.050654811343910E-001 -5.050654811343910E-001 2.777777777777777E-002 1.683551603781303E-001 1.683551603781303E-001 1.683551603781303E-001 7.407407407407406E-002 1.683551603781303E-001 1.683551603781303E-001 3.367103207562607E-001 2.222222222222222E-001 1.683551603781303E-001 1.683551603781303E-001 -5.050654811343910E-001 1.111111111111111E-001 1.683551603781303E-001 3.367103207562607E-001 3.367103207562607E-001 2.222222222222222E-001 1.683551603781303E-001 3.367103207562607E-001 -5.050654811343910E-001 2.222222222222222E-001 1.683551603781303E-001 -5.050654811343910E-001 -5.050654811343910E-001 5.555555555555554E-002 3.367103207562607E-001 3.367103207562607E-001 3.367103207562607E-001 7.407407407407406E-002 3.367103207562607E-001 3.367103207562607E-001 -5.050654811343910E-001 1.111111111111111E-001 3.367103207562607E-001 -5.050654811343910E-001 -5.050654811343910E-001 5.555555555555554E-002 -5.050654811343910E-001 -5.050654811343910E-001 -5.050654811343910E-001 9.259259259259257E-003 2666 2601 2645 2657 2666 2650 2638 2642 2636 2632 2624 2659 2634 2620 2631 2634 2636 2644 2620 2624 2608 ; . 227 aiida/nodes/c2/ . . ? ? . . 228 aiida/nodes/c2/dc/ . . ? ? . . 229 aiida/nodes/c2/dc/7288-7ad0-42ad-9925-af36756c5c8c/ . . ? ? . . 230 aiida/nodes/c2/dc/7288-7ad0-42ad-9925-af36756c5c8c/path/ . . ? ? . . 231 aiida/nodes/c3/ . . ? ? . . 232 aiida/nodes/c3/e5/ . . ? ? . . 233 aiida/nodes/c3/e5/5289-548c-46d3-b0d8-efbca6566083/ . . ? ? . . 234 aiida/nodes/c3/e5/5289-548c-46d3-b0d8-efbca6566083/path/ . . ? ? . . 235 aiida/nodes/ca/ . . ? ? . . 236 aiida/nodes/ca/17/ . . ? ? . . 237 aiida/nodes/ca/17/d5bc-cae5-4374-8863-3dd0dca71eef/ . . ? ? . . 238 aiida/nodes/ca/17/d5bc-cae5-4374-8863-3dd0dca71eef/path/ . . ? ? . . 239 aiida/nodes/d4/ . . ? ? . . 240 aiida/nodes/d4/ce/ . . ? ? . . 241 aiida/nodes/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/ . . ? ? . . 242 aiida/nodes/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/ . . ? ? . . 243 aiida/nodes/d4/ce/82a6-0e26-47a5-bdc4-8de2f5de0438/path/y_pbesol_v1.uspp.F.UPF 8f752e6dcfeb6adf87aa69258a030832 00b5de45e13dd8cc89276bbc9afd801d59cdaf7f ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -3.52417903100 4P 4 1 6.00 0.00000000000 2.00000000000 -2.04971322600 4D 4 2 1.00 0.00000000000 2.20000000000 -0.18569822500 5S 5 0 2.00 0.00000000000 1.80000000000 -0.30281802500 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10468773800 0 Version Number Y Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 11.00000000000 Z valence -87.02944266720 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 885 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions 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1.12288872633E+00 1.10891762940E+00 1.09110907149E+00 1.06927882857E+00 1.04325480267E+00 1.01288020160E+00 9.78016991801E-01 9.38549618760E-01 8.94388984157E-01 8.45476662509E-01 7.91789331800E-01 7.33343384594E-01 6.70199676043E-01 6.02468353341E-01 5.30313699744E-01 4.53958911034E-01 3.73690707798E-01 2.89863668867E-01 2.02904153362E-01 1.13313657414E-01 2.16714299019E-02 -7.13638526630E-02 -1.65053578631E-01 -2.58580114829E-01 -3.51049426337E-01 -4.41495718788E-01 -5.28888454994E-01 -6.12142133830E-01 -6.90129258507E-01 -7.61696961936E-01 -8.25687798980E-01 -8.80965258363E-01 -9.26444589019E-01 -9.61129575948E-01 -9.84155934421E-01 -9.94842018320E-01 -9.92747546576E-01 -9.77741042771E-01 -9.50076633828E-01 -9.10480765182E-01 -8.60249227632E-01 -8.01354646222E-01 -7.36980013022E-01 -6.64787516271E-01 -5.86729466898E-01 -5.04617476017E-01 -4.20578727245E-01 -3.37038257881E-01 -2.56687048120E-01 -1.82415531136E-01 -1.17221109282E-01 -6.40616652549E-02 -2.56376162502E-02 -4.34209867166E-03 2.62404709445E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 6.22296767162E-01 1 2 -1.35415164997E+00 2 2 -1.68096443849E+00 3 3 5.74428931086E+00 3 4 5.58559669497E+00 4 4 6.70257427298E+00 5 5 1.00488078491E+01 5 6 -1.23543848685E+01 6 6 1.60398709685E+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)) -4.45524973022E-01 Q_int 0.00000000000E+00 -6.48633988814E-12 -2.63907545163E-11 -6.04014314113E-11 -1.09234141690E-10 -1.73633257026E-10 -2.54372802807E-10 -3.52257548749E-10 -4.68124138283E-10 -6.02842258064E-10 -7.57315849010E-10 -9.32484360323E-10 -1.12932404800E-09 -1.34884931937E-09 -1.59211412531E-09 -1.86021340172E-09 -2.15428456211E-09 -2.47550904295E-09 -2.82511390368E-09 -3.20437348334E-09 -3.61461111573E-09 -4.05720090510E-09 -4.53356956464E-09 -5.04519831979E-09 -5.59362487874E-09 -6.18044547241E-09 -6.80731696634E-09 -7.47595904706E-09 -8.18815648538E-09 -8.94576147945E-09 -9.75069608035E-09 -1.06049547029E-08 -1.15106067248E-08 -1.24697991775E-08 -1.34847595310E-08 -1.45577985773E-08 -1.56913134143E-08 -1.68877905354E-08 -1.81498090267E-08 -1.94800438771E-08 -2.08812694041E-08 -2.23563627998E-08 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