.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h05 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t46/t46.abi - output file -> t46.abo - root for input files -> t46i - root for output files -> t46o DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 10 mpw = 67 nfft = 1728 nkpt = 10 ================================================================================ P This job should need less than 1.145 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2 (RF). intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 128 - mkqmem = 128 mk1mem = 128 mpw = 67 nfft = 1728 nkpt = 128 ================================================================================ P This job should need less than 2.736 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.525 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 128 - mkqmem = 128 mk1mem = 128 mpw = 67 nfft = 1728 nkpt = 128 ================================================================================ P This job should need less than 2.749 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.525 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4 (RF). intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 128 - mkqmem = 128 mk1mem = 128 mpw = 67 nfft = 1728 nkpt = 128 ================================================================================ P This job should need less than 2.749 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.525 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr amu 2.80855000E+01 dfpt_sciss1 0.00000000E+00 Hartree dfpt_sciss2 0.00000000E+00 Hartree dfpt_sciss3 0.00000000E+00 Hartree dfpt_sciss4 1.83746627E-02 Hartree diemac 1.20000000E+01 ecut 3.00000000E+00 Hartree - fftalg 312 getddk1 0 getddk2 0 getddk3 2 getddk4 2 getden1 0 getden2 1 getden3 0 getden4 0 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 iscf1 7 iscf2 -3 iscf3 7 iscf4 7 jdtset 1 2 3 4 kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.07200000E+01 P mkmem1 10 P mkmem2 128 P mkmem3 128 P mkmem4 128 P mkqmem1 10 P mkqmem2 128 P mkqmem3 128 P mkqmem4 128 P mk1mem1 10 P mk1mem2 128 P mk1mem3 128 P mk1mem4 128 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 ndtset 4 ngfft 12 12 12 nkpt1 10 nkpt2 128 nkpt3 128 nkpt4 128 nstep 15 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 1 optdriver3 1 optdriver4 1 prtpot1 0 prtpot2 1 prtpot3 1 prtpot4 1 rfdir1 1 1 1 rfdir2 1 0 0 rfdir3 1 1 1 rfdir4 1 1 1 rfelfd1 0 rfelfd2 2 rfelfd3 3 rfelfd4 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tolwfr 3.00000000E-22 typat 1 1 wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 wtk4 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3467559959E+00 1.3467559959E+00 1.3467559959E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 65.063 65.047 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 3.00E-22, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7986058500803 -8.799E+00 7.953E-04 9.331E-01 ETOT 2 -8.8021367106212 -3.531E-03 7.555E-10 2.409E-02 ETOT 3 -8.8021914178565 -5.471E-05 1.715E-07 4.785E-04 ETOT 4 -8.8021920605020 -6.426E-07 3.090E-09 2.674E-06 ETOT 5 -8.8021920654602 -4.958E-09 2.969E-11 8.646E-10 ETOT 6 -8.8021920654616 -1.471E-12 2.274E-15 4.208E-12 ETOT 7 -8.8021920654617 -5.329E-14 4.156E-17 1.331E-14 ETOT 8 -8.8021920654616 4.619E-14 1.693E-19 4.728E-18 ETOT 9 -8.8021920654617 -3.908E-14 2.514E-22 3.857E-20 At SCF step 9 max residual= 2.51E-22 < tolwfr= 3.00E-22 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.12700657E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.12700657E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.12700657E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0900000, 5.0900000, ] - [ 5.0900000, 0.0000000, 5.0900000, ] - [ 5.0900000, 5.0900000, 0.0000000, ] lattice_lengths: [ 7.19835, 7.19835, 7.19835, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6374446E+02 convergence: {deltae: -3.908E-14, res2: 3.857E-20, residm: 2.514E-22, diffor: null, } etotal : -8.80219207E+00 entropy : 0.00000000E+00 fermie : 2.14759861E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.12700657E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.12700657E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.12700657E-04, ] pressure_GPa: -9.2000E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77350460 2 2.00000 1.77350460 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 84.038E-24; max= 25.138E-23 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675599586155 1.34675599586155 1.34675599586155 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387023983446 5.387023983446 5.387023983446 angstroms prteigrs : about to open file t46o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21476 Average Vxc (hartree)= -0.35647 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.18622 0.10837 0.17471 0.17935 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.93039046568638E+00 hartree : 5.12469162221319E-01 xc : -3.53850304892013E+00 Ewald energy : -8.46648022654903E+00 psp_core : 8.69853998687012E-02 local_psp : -2.40820419244255E+00 non_local_psp : 2.08115037467362E+00 total_energy : -8.80219206546169E+00 total_energy_eV : -2.39519827102724E+02 band_energy : 3.05913827875378E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.12700657E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.12700657E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.12700657E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.2000E+00 GPa] - sigma(1 1)= 9.19996942E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.19996942E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.19996942E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 3 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 15, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 3.00E-22, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -8.6313348470479 -8.631E+00 3.810E-02 0.000E+00 ETOT 2 -8.6343679030560 -3.033E-03 9.266E-06 0.000E+00 ETOT 3 -8.6343694239032 -1.521E-06 1.576E-08 0.000E+00 ETOT 4 -8.6343694251987 -1.295E-09 3.014E-11 0.000E+00 ETOT 5 -8.6343694252008 -2.100E-12 7.518E-14 0.000E+00 ETOT 6 -8.6343694252008 1.066E-14 1.554E-16 0.000E+00 ETOT 7 -8.6343694252007 4.441E-14 4.024E-19 0.000E+00 ETOT 8 -8.6343694252007 -3.553E-15 8.325E-22 0.000E+00 ETOT 9 -8.6343694252007 0.000E+00 2.999E-22 0.000E+00 At SCF step 9 max residual= 3.00E-22 < tolwfr= 3.00E-22 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.458E-23; max= 29.995E-23 dfpt_looppert : ek2= 1.8285440123E+01 f-sum rule ratio= 1.0057750253E+00 prteigrs : about to open file t46t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.00781, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.04393 -0.17536 0.19706 0.30125 prteigrs : prtvol=0 or 1, do not print more k-points. Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.67947425E+01 eigvalue= -7.16594785E+00 local= -2.32914038E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.83910390E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.22969785E+01 enl1= 1.12230015E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -8.63436943E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.8634369425E+01 Ha. Also 2DEtotal= -0.234953140818E+03 eV ( non-var. 2DEtotal : -8.6343694252E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- Total localisation tensor (bohr^2) in cartesian coordinates WARNING : still subject to testing - especially symmetries. direction matrix element alpha beta real part imaginary part 1 1 0.0000000000 0.0000000000 1 2 0.0000000000 0.0000000000 1 3 0.0000000000 0.0000000000 2 1 0.0000000000 0.0000000000 2 2 1.9057392831 0.0000000000 2 3 1.9057392831 0.0000000000 3 1 0.0000000000 0.0000000000 3 2 1.9057392831 0.0000000000 3 3 1.9057392831 0.0000000000 WARNING : Localization tensor calculation (this does not apply to other properties). Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete, and transformation to cartesian coordinates may be wrong. Check input variable rfdir. respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 3, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getddk/=0, take file _1WF from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 4 ================================================================================ The perturbation idir= 2 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t46o_DS2_1WF7 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 3.00E-22, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -263.00729453626 -2.630E+02 2.464E+00 8.921E+02 ETOT 2 -270.99612528995 -7.989E+00 5.001E-03 4.833E+00 ETOT 3 -271.04517602352 -4.905E-02 3.968E-05 1.804E-01 ETOT 4 -271.04631146624 -1.135E-03 8.870E-07 7.117E-03 ETOT 5 -271.04636053004 -4.906E-05 3.649E-08 3.772E-04 ETOT 6 -271.04636324427 -2.714E-06 1.848E-09 5.504E-07 ETOT 7 -271.04636324648 -2.212E-09 1.761E-12 2.031E-09 ETOT 8 -271.04636324650 -1.256E-11 8.529E-15 3.393E-11 ETOT 9 -271.04636324649 2.842E-13 2.127E-16 4.003E-13 ETOT 10 -271.04636324649 8.527E-13 1.432E-18 5.989E-15 ETOT 11 -271.04636324649 1.705E-13 1.351E-20 2.853E-17 ETOT 12 -271.04636324649 5.116E-13 2.940E-22 1.461E-19 At SCF step 12 max residual= 2.94E-22 < tolwfr= 3.00E-22 =>converged. -open ddk wf file :t46o_DS2_1WF7 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 79.538E-24; max= 29.404E-23 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.85187547E+02 eigvalue= -2.97271253E+02 local= -9.35064633E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -5.42092726E+02 Hartree= 2.83592197E+01 xc= -1.61747609E+01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 5.06010243E+02 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.71046363E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.2710463632E+03 Ha. Also 2DEtotal= -0.737554663416E+04 eV ( non-var. 2DEtotal : -2.7104636325E+02 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -0.046241 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 0.000000 0.000000 2 2 -0.046241 0.000000 2 3 0.000000 0.000000 3 1 -0.000000 0.000000 3 2 0.000000 0.000000 3 3 -0.046241 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 0.000000E+00 0.000000E+00 -2.944958E-18 1 2 0.000000E+00 0.000000E+00 -2.944958E-18 1 3 0.000000E+00 0.000000E+00 0.000000E+00 2 1 0.000000E+00 0.000000E+00 2.944958E-18 2 2 0.000000E+00 0.000000E+00 2.944958E-18 2 3 0.000000E+00 0.000000E+00 0.000000E+00 Now, the imaginary part of the dynamical matrix is zeroed 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -25.2780129882 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -25.2780129882 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 3 1 3 4 -25.2780129882 0.0000000000 1 2 1 4 -25.2780129882 0.0000000000 1 2 2 4 -0.0000000000 0.0000000000 1 2 3 4 0.0000000000 0.0000000000 2 2 1 4 0.0000000000 0.0000000000 2 2 2 4 -25.2780129882 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 1 4 -0.0000000000 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 3 2 3 4 -25.2780129882 0.0000000000 1 4 1 1 -25.2780129882 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 2 -25.2780129882 0.0000000000 1 4 2 2 0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 1 4 1 4 -271.0463632465 0.0000000000 1 4 2 4 90.3487877488 0.0000000000 1 4 3 4 90.3487877488 0.0000000000 2 4 1 1 -0.0000000000 0.0000000000 2 4 2 1 -25.2780129882 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 2 -0.0000000000 0.0000000000 2 4 2 2 -25.2780129882 0.0000000000 2 4 3 2 0.0000000000 0.0000000000 2 4 1 4 90.3487877488 0.0000000000 2 4 2 4 -271.0463632465 0.0000000000 2 4 3 4 90.3487877488 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 -0.0000000000 0.0000000000 3 4 3 1 -25.2780129882 0.0000000000 3 4 1 2 0.0000000000 0.0000000000 3 4 2 2 -0.0000000000 0.0000000000 3 4 3 2 -25.2780129882 0.0000000000 3 4 1 4 90.3487877488 0.0000000000 3 4 2 4 90.3487877488 0.0000000000 3 4 3 4 -271.0463632465 0.0000000000 Dielectric tensor, in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 12.3001620217 -0.0000000000 1 4 2 4 -0.0000000000 -0.0000000000 1 4 3 4 -0.0000000000 -0.0000000000 2 4 1 4 -0.0000000000 -0.0000000000 2 4 2 4 12.3001620217 -0.0000000000 2 4 3 4 -0.0000000000 -0.0000000000 3 4 1 4 -0.0000000000 -0.0000000000 3 4 2 4 -0.0000000000 -0.0000000000 3 4 3 4 12.3001620217 -0.0000000000 Effective charges, in cartesian coordinates, (from electric field response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 1 2 1 4 0.0000000000 0.0000000000 2 2 1 4 0.0000000000 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 1 2 2 4 0.0000000000 0.0000000000 2 2 2 4 0.0000000000 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 1 1 3 4 -0.0000000000 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 1 2 3 4 0.0000000000 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 3 4 0.0000000000 0.0000000000 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 3, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getddk/=0, take file _1WF from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 4 ================================================================================ The perturbation idir= 2 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t46o_DS2_1WF7 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 3.00E-22, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -235.54059677505 -2.355E+02 1.858E+00 7.587E+02 ETOT 2 -242.17678275690 -6.636E+00 3.899E-03 3.226E+00 ETOT 3 -242.20788515667 -3.110E-02 2.569E-05 1.450E-01 ETOT 4 -242.20873681520 -8.517E-04 8.572E-07 4.809E-03 ETOT 5 -242.20876651256 -2.970E-05 2.126E-08 2.431E-04 ETOT 6 -242.20876823174 -1.719E-06 1.200E-09 3.545E-07 ETOT 7 -242.20876823305 -1.303E-09 1.033E-12 1.283E-09 ETOT 8 -242.20876823305 -5.400E-12 4.960E-15 2.111E-11 ETOT 9 -242.20876823305 -7.105E-13 1.259E-16 3.752E-13 ETOT 10 -242.20876823305 2.501E-12 1.220E-18 2.598E-15 ETOT 11 -242.20876823305 -1.023E-12 1.004E-20 1.321E-17 ETOT 12 -242.20876823305 -1.023E-12 2.999E-22 4.908E-20 At SCF step 12 max residual= 3.00E-22 < tolwfr= 3.00E-22 =>converged. -open ddk wf file :t46o_DS2_1WF7 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.513E-23; max= 29.992E-23 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 7.76127684E+02 eigvalue= -2.07294391E+02 local= -7.32521612E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -4.84417536E+02 Hartree= 2.38845635E+01 xc= -1.34951398E+01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 3.95507664E+02 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.42208768E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.2422087682E+03 Ha. Also 2DEtotal= -0.659083576665E+04 eV ( non-var. 2DEtotal : -2.4220876823E+02 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 0.607786 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 0.607786 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.607786 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 0.000000E+00 0.000000E+00 0.000000E+00 1 2 0.000000E+00 0.000000E+00 0.000000E+00 1 3 0.000000E+00 0.000000E+00 0.000000E+00 2 1 0.000000E+00 0.000000E+00 0.000000E+00 2 2 0.000000E+00 0.000000E+00 0.000000E+00 2 3 0.000000E+00 0.000000E+00 0.000000E+00 Now, the imaginary part of the dynamical matrix is zeroed 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 -23.2233245890 0.0000000000 1 1 2 4 -0.0000000000 0.0000000000 1 1 3 4 -0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -23.2233245890 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -23.2233245890 0.0000000000 1 2 1 4 -23.2233245890 0.0000000000 1 2 2 4 -0.0000000000 0.0000000000 1 2 3 4 -0.0000000000 0.0000000000 2 2 1 4 0.0000000000 0.0000000000 2 2 2 4 -23.2233245890 0.0000000000 2 2 3 4 -0.0000000000 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 3 2 3 4 -23.2233245890 0.0000000000 1 4 1 1 -23.2233245890 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 2 -23.2233245890 0.0000000000 1 4 2 2 0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 1 4 1 4 -242.2087682330 0.0000000000 1 4 2 4 80.7362560777 0.0000000000 1 4 3 4 80.7362560777 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 -23.2233245890 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 2 0.0000000000 0.0000000000 2 4 2 2 -23.2233245890 0.0000000000 2 4 3 2 0.0000000000 0.0000000000 2 4 1 4 80.7362560777 0.0000000000 2 4 2 4 -242.2087682330 0.0000000000 2 4 3 4 80.7362560777 0.0000000000 3 4 1 1 -0.0000000000 0.0000000000 3 4 2 1 -0.0000000000 0.0000000000 3 4 3 1 -23.2233245890 0.0000000000 3 4 1 2 -0.0000000000 0.0000000000 3 4 2 2 -0.0000000000 0.0000000000 3 4 3 2 -23.2233245890 0.0000000000 3 4 1 4 80.7362560777 0.0000000000 3 4 2 4 80.7362560777 0.0000000000 3 4 3 4 -242.2087682330 0.0000000000 Dielectric tensor, in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 11.0978972428 -0.0000000000 1 4 2 4 -0.0000000000 -0.0000000000 1 4 3 4 -0.0000000000 -0.0000000000 2 4 1 4 -0.0000000000 -0.0000000000 2 4 2 4 11.0978972428 -0.0000000000 2 4 3 4 -0.0000000000 -0.0000000000 3 4 1 4 -0.0000000000 -0.0000000000 3 4 2 4 -0.0000000000 -0.0000000000 3 4 3 4 11.0978972428 -0.0000000000 Effective charges, in cartesian coordinates, (from electric field response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 1 2 1 4 0.0000000000 0.0000000000 2 2 1 4 0.0000000000 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 2 1 2 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 1 2 2 4 0.0000000000 0.0000000000 2 2 2 4 0.0000000000 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 3 1 3 4 0.0000000000 0.0000000000 1 2 3 4 0.0000000000 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 3 4 0.0000000000 0.0000000000 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr amu 2.80855000E+01 dfpt_sciss1 0.00000000E+00 Hartree dfpt_sciss2 0.00000000E+00 Hartree dfpt_sciss3 0.00000000E+00 Hartree dfpt_sciss4 1.83746627E-02 Hartree diemac 1.20000000E+01 ecut 3.00000000E+00 Hartree etotal1 -8.8021920655E+00 etotal2 -8.6343694252E+00 etotal3 -2.7104636325E+02 etotal4 -2.4220876823E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getddk1 0 getddk2 0 getddk3 2 getddk4 2 getden1 0 getden2 1 getden3 0 getden4 0 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 iscf1 7 iscf2 -3 iscf3 7 iscf4 7 jdtset 1 2 3 4 kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -1.25000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -1.25000000E-01 0.00000000E+00 -3.75000000E-01 -1.25000000E-01 1.25000000E-01 -2.50000000E-01 -1.25000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 1.25000000E-01 -3.75000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -1.25000000E-01 0.00000000E+00 3.75000000E-01 -1.25000000E-01 1.25000000E-01 5.00000000E-01 -1.25000000E-01 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 3.75000000E-01 -2.50000000E-01 -1.25000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 2.50000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 2.50000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 2.50000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 3.75000000E-01 -1.25000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 5.00000000E-01 -3.75000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.07200000E+01 P mkmem1 10 P mkmem2 128 P mkmem3 128 P mkmem4 128 P mkqmem1 10 P mkqmem2 128 P mkqmem3 128 P mkqmem4 128 P mk1mem1 10 P mk1mem2 128 P mk1mem3 128 P mk1mem4 128 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 ndtset 4 ngfft 12 12 12 nkpt1 10 nkpt2 128 nkpt3 128 nkpt4 128 nstep 15 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 1 optdriver3 1 optdriver4 1 prtpot1 0 prtpot2 1 prtpot3 1 prtpot4 1 rfdir1 1 1 1 rfdir2 1 0 0 rfdir3 1 1 1 rfdir4 1 1 1 rfelfd1 0 rfelfd2 2 rfelfd3 3 rfelfd4 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 strten1 3.1270065736E-04 3.1270065736E-04 3.1270065736E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:, - implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997 - - [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and , - interatomic force constants from density-functional perturbation theory, - X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 8.1 wall= 8.2 ================================================================================ Calculation completed. .Delivered 12 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 8.1 wall= 8.2