.Version 8.10.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu6.3 computer) .Copyright (C) 1998-2018 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 : Thu 10 Jan 2019. - ( at 00h19 ) - input file -> ab_pho.in - output file -> ab.out - root for input files -> abi - root for output files -> abo DATASET 101 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 101. intxc = 0 ionmov = 0 iscf = 4 lmnmax = 6 lnmax = 6 mgfft = 100 mpssoang = 3 mqgrid = 4911 natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 2 - mband = 47 mffmem = 1 mkmem = 2 mpw = 3517 nfft = 72900 nkpt = 50 ================================================================================ P This job should need less than 23.306 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 126.115 Mbytes ; DEN or POT disk file : 0.558 Mbytes. ================================================================================ DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 4 lmnmax = 6 lnmax = 6 mgfft = 100 mpssoang = 3 mqgrid = 4911 natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 2 - mband = 46 mffmem = 1 mkmem = 6 mpw = 3517 nfft = 72900 nkpt = 260 ================================================================================ P This job should need less than 33.010 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 641.837 Mbytes ; DEN or POT disk file : 0.558 Mbytes. ================================================================================ DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 4 lmnmax = 6 lnmax = 6 mgfft = 100 mpssoang = 3 mqgrid = 4911 natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 2 - mband = 46 mffmem = 1 mkmem = 12 - mkqmem = 12 mk1mem = 12 mpw = 3517 nfft = 72900 nkpt = 512 ================================================================================ P This job should need less than 126.091 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1263.924 Mbytes ; DEN or POT disk file : 0.558 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 9.59400000E+01 7.89600000E+01 berryopt101 0 berryopt1 4 berryopt3 4 ecut 1.83746627E+01 Hartree efield 0.00000000E+00 0.00000000E+00 5.00000000E-04 - fftalg 312 getwfk101 0 getwfk1 101 getwfk3 1 iscf 4 istwfk101 2 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 5 0 0 0 0 0 istwfk1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk3 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 outvar_i_n : Printing only first 50 k-points. ixc 11 jdtset 101 1 3 kpt101 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 3.75000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 2.50000000E-01 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 2.50000000E-01 1.25000000E-01 5.00000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 3.75000000E-01 2.50000000E-01 5.00000000E-01 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 -3.75000000E-01 1.25000000E-01 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -1.25000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -1.25000000E-01 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 -3.75000000E-01 1.25000000E-01 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -1.25000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 2.50000000E-01 -3.75000000E-01 0.00000000E+00 3.75000000E-01 -3.75000000E-01 0.00000000E+00 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 outvar_i_n : Printing only first 50 k-points. kptopt101 1 kptopt1 2 kptopt3 3 kptrlatt 8 0 0 0 8 0 0 0 8 kptrlen 5.18667239E+01 P mkmem101 2 P mkmem1 6 P mkmem3 12 P mkqmem101 2 P mkqmem1 6 P mkqmem3 12 P mk1mem101 2 P mk1mem1 6 P mk1mem3 12 natom 6 nband101 47 nband1 46 nband3 46 ndtset 3 ngfft 27 27 100 nkpt101 50 nkpt1 260 nkpt3 512 nqpt101 0 nqpt1 0 nqpt3 1 nstep 2000 nsym101 24 nsym1 1 nsym3 1 ntypat 2 occ101 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optdriver101 0 optdriver1 0 optdriver3 1 prtden101 0 prtden1 1 prtden3 1 rfasr 1 rfatpol 1 6 rfdir 1 1 1 rfphon101 0 rfphon1 0 rfphon3 1 rprim 6.4833404819E+00 -5.3205339519E-30 0.0000000000E+00 -3.2416702409E+00 5.6147375586E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5446501331E+01 spgroup101 194 spgroup1 1 spgroup3 1 symafm101 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm1 1 symafm3 1 symrel101 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 1 0 0 0 -1 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 symrel1 1 0 0 0 1 0 0 0 1 symrel3 1 0 0 0 1 0 0 0 1 tnons101 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 tnons1 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 toldfe101 1.00000000E-11 Hartree toldfe1 1.00000000E-11 Hartree toldfe3 0.00000000E+00 Hartree tolvrs101 0.00000000E+00 tolvrs1 0.00000000E+00 tolvrs3 1.00000000E-10 typat 1 1 2 2 2 2 vdw_tol_3bt 1.00000000E-10 vdw_xc 7 wtk101 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172 0.02344 0.02344 0.01172 0.01172 0.00391 0.02344 0.02344 0.02344 0.01172 0.02344 0.04688 0.04688 0.02344 0.02344 0.00391 0.02344 0.02344 0.02344 0.01172 0.02344 0.04688 0.04688 0.02344 0.02344 0.00391 0.02344 0.02344 0.02344 0.01172 0.02344 0.04688 0.04688 0.02344 0.02344 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172 0.02344 0.02344 0.01172 0.01172 wtk1 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 wtk3 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 outvars : Printing only first 50 k-points. xangst -1.9111868268E-15 1.9807940988E+00 3.3664271357E+00 1.7154180093E+00 9.9039704941E-01 1.0099281407E+01 -1.9111868268E-15 1.9807940988E+00 8.4747288208E+00 1.7154180093E+00 9.9039704941E-01 4.9909797218E+00 1.7154180093E+00 9.9039704941E-01 1.7418745495E+00 -1.9111868268E-15 1.9807940988E+00 1.1723833993E+01 xcart -3.6116196914E-15 3.7431583724E+00 6.3616253327E+00 3.2416702409E+00 1.8715791862E+00 1.9084875998E+01 -3.6116196914E-15 3.7431583724E+00 1.6014916522E+01 3.2416702409E+00 1.8715791862E+00 9.4315848089E+00 3.2416702409E+00 1.8715791862E+00 3.2916658565E+00 -3.6116196914E-15 3.7431583724E+00 2.2154835474E+01 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 3.3333333333E-01 6.6666666667E-01 6.2935632344E-01 6.6666666667E-01 3.3333333333E-01 3.7064367656E-01 6.6666666667E-01 3.3333333333E-01 1.2935632344E-01 3.3333333333E-01 6.6666666667E-01 8.7064367656E-01 znucl 42.00000 34.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 101. chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 101 ================================================================ - nproc = 48 -> not optimal: autoparal keyword recommended in input file Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.4833405 0.0000000 0.0000000 G(1)= 0.1542415 0.0890514 0.0000000 R(2)= -3.2416702 5.6147376 0.0000000 G(2)= 0.0000000 0.1781027 0.0000000 R(3)= 0.0000000 0.0000000 25.4465013 G(3)= 0.0000000 0.0000000 0.0392981 Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is mo.oncvpsp.psp8 - pspatm: opening atomic psp file mo.oncvpsp.psp8 - Mo ONCVPSP-3.3.1 r_core= 1.45541 1.45541 1.35488 - 42.00000 14.00000 180410 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 15.15610468 --- l ekb(1:nproj) --> 0 13.833287 1.350687 1 8.015347 1.134034 2 2.765699 0.969071 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is se.oncvpsp.psp8 - pspatm: opening atomic psp file se.oncvpsp.psp8 - Se ONCVPSP-3.3.1 r_core= 1.81943 1.50330 1.90835 - 34.00000 16.00000 180415 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 28.35218082 --- l ekb(1:nproj) --> 0 8.980642 1.012006 1 6.803691 1.279695 2 -9.256960 -3.748206 pspatm: atomic psp has been read and splines computed 1.32223258E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 3484.682 3484.670 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -558.06081606598 -5.581E+02 1.303E+00 4.294E+03 ETOT 2 -563.30566089850 -5.245E+00 9.285E-02 8.643E+03 ETOT 3 -564.40949954707 -1.104E+00 4.763E-02 3.406E+03 ETOT 4 -565.26772508244 -8.582E-01 1.297E-02 1.966E+01 ETOT 5 -565.28477761964 -1.705E-02 1.218E-02 1.025E+01 ETOT 6 -565.28734021424 -2.563E-03 1.777E-03 4.269E+00 ETOT 7 -565.28822888941 -8.887E-04 2.432E-03 1.057E-01 ETOT 8 -565.28835805293 -1.292E-04 4.414E-04 5.377E-02 ETOT 9 -565.28840688703 -4.883E-05 9.120E-04 1.680E-03 ETOT 10 -565.28842322452 -1.634E-05 4.090E-04 2.668E-03 ETOT 11 -565.28843058184 -7.357E-06 6.659E-04 8.180E-04 ETOT 12 -565.28843329508 -2.713E-06 3.607E-04 6.119E-05 ETOT 13 -565.28843433823 -1.043E-06 7.117E-04 2.260E-05 ETOT 14 -565.28843476115 -4.229E-07 3.149E-04 6.388E-07 ETOT 15 -565.28843493131 -1.702E-07 7.299E-04 1.401E-07 ETOT 16 -565.28843500086 -6.955E-08 2.919E-04 5.007E-09 ETOT 17 -565.28843502938 -2.852E-08 6.345E-04 1.154E-08 ETOT 18 -565.28843504119 -1.181E-08 2.316E-04 8.201E-09 ETOT 19 -565.28843504608 -4.894E-09 4.784E-04 2.011E-08 ETOT 20 -565.28843504812 -2.039E-09 1.638E-04 1.629E-10 ETOT 21 -565.28843504898 -8.588E-10 3.634E-04 1.571E-09 ETOT 22 -565.28843504935 -3.722E-10 1.262E-04 1.409E-11 ETOT 23 -565.28843504950 -1.484E-10 3.404E-04 1.650E-10 ETOT 24 -565.28843504957 -6.730E-11 1.111E-04 2.107E-12 ETOT 25 -565.28843504959 -2.910E-11 2.952E-04 7.959E-12 ETOT 26 -565.28843504962 -2.558E-11 9.125E-05 7.471E-13 ETOT 27 -565.28843504961 1.046E-11 2.384E-04 9.088E-13 ETOT 28 -565.28843504961 4.775E-12 7.055E-05 3.821E-13 ETOT 29 -565.28843504962 -1.182E-11 1.811E-04 5.424E-14 ETOT 30 -565.28843504959 2.444E-11 5.513E-05 1.485E-13 ETOT 31 -565.28843504961 -2.240E-11 1.308E-04 5.376E-14 ETOT 32 -565.28843504962 -1.137E-13 5.020E-05 1.020E-13 ETOT 33 -565.28843504962 -6.708E-12 1.016E-04 2.186E-13 At SCF step 33, etot is converged : for the second time, diff in etot= 6.708E-12 < toldfe= 1.000E-11 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034777E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.56034777E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.53270412E-02 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.48238434 2 2.00000 10.48238434 3 2.00000 13.38037078 4 2.00000 13.38037078 5 2.00000 13.38037078 6 2.00000 13.38037078 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 23.881E-08; max= 10.158E-05 reduced coordinates (array xred) for 6 atoms 0.333333333333 0.666666666667 0.250000000000 0.666666666667 0.333333333333 0.750000000000 0.333333333333 0.666666666667 0.629356323437 0.666666666667 0.333333333333 0.370643676563 0.666666666667 0.333333333333 0.129356323437 0.333333333333 0.666666666667 0.870643676563 rms dE/dt= 6.3623E-03; max dE/dt= 1.3497E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 -0.000000000000 -0.013496562304 4 -0.000000000000 -0.000000000000 0.013496562304 5 0.000000000000 -0.000000000000 -0.013496562304 6 0.000000000000 0.000000000000 0.013496562304 cartesian coordinates (angstrom) at end: 1 -0.00000000000000 1.98079409882952 3.36642713565153 2 1.71541800927360 0.99039704941476 10.09928140695458 3 -0.00000000000000 1.98079409882952 8.47472882084792 4 1.71541800927360 0.99039704941476 4.99097972175818 5 1.71541800927360 0.99039704941476 1.74187454954485 6 -0.00000000000000 1.98079409882952 11.72383399306123 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 0.00053038970382 4 0.00000000000000 0.00000000000000 -0.00053038970382 5 0.00000000000000 0.00000000000000 0.00053038970382 6 -0.00000000000000 -0.00000000000000 -0.00053038970382 frms,max,avg= 2.5002810E-04 5.3038970E-04 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 3 -0.00000000000000 -0.00000000000000 0.02727373286654 4 0.00000000000000 0.00000000000000 -0.02727373286654 5 0.00000000000000 0.00000000000000 0.02727373286654 6 -0.00000000000000 -0.00000000000000 -0.02727373286654 frms,max,avg= 1.2856961E-02 2.7273733E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file abo_DS101_EIG Fermi (or HOMO) energy (hartree) = 0.24379 Average Vxc (hartree)= -0.37761 Eigenvalues (hartree) for nkpt= 50 k points: kpt# 1, nband= 47, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.01086 -2.01083 -1.51249 -1.51249 -1.51021 -1.51021 -1.51014 -1.51014 -1.50633 -1.50633 -1.50401 -1.49665 -1.49626 -1.48546 -1.48545 -1.48545 -1.47669 -1.47669 -1.47176 -1.47176 -1.45903 -1.45903 -1.06214 -1.06193 -1.05987 -1.05987 -1.05982 -1.05982 -0.30536 -0.30110 -0.27104 -0.26466 0.02850 0.05301 0.13956 0.13956 0.14010 0.14010 0.14598 0.17463 0.17463 0.17534 0.17534 0.20705 0.22214 0.24379 0.31795 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.20340395933806E+02 Hartree energy = 1.80579928982927E+02 XC energy = -6.10923803193829E+01 Ewald energy = -3.38597655037957E+02 PspCore energy = 1.42741903472616E+01 Loc. psp. energy= -5.23469267104519E+02 NL psp energy= -1.57238669119476E+02 Vd Waals DFT-D = -8.49787322823624E-02 >>>>>>>>> Etotal= -5.65288435049622E+02 Other information on the energy : Total energy(eV)= -1.53822805977539E+04 ; Band energy (Ha)= -7.8625073551E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034777E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.56034777E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.53270412E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3390E+03 GPa] - sigma(1 1)= 1.34170041E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.34170041E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.33356737E+03 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 1 ================================================================== - nproc = 48 mkfilename : getwfk/=0, take file _WFK from output of DATASET 101. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.4833405 0.0000000 0.0000000 G(1)= 0.1542415 0.0890514 0.0000000 R(2)= -3.2416702 5.6147376 0.0000000 G(2)= 0.0000000 0.1781027 0.0000000 R(3)= 0.0000000 0.0000000 25.4465013 G(3)= 0.0000000 0.0000000 0.0392981 Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file abo_DS101_WFK _setup2: Arith. and geom. avg. npw (full set) are 3484.682 3484.670 initberry: for direction 1, nkstr = 8, nstr = 64 initberry: for direction 2, nkstr = 8, nstr = 64 initberry: for direction 3, nkstr = 8, nstr = 64 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 2.77 eV. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -564.41971705102 -5.644E+02 7.085E-02 5.034E+03 ETOT 2 -561.58876070863 2.831E+00 1.460E-01 1.482E+04 ETOT 3 -565.18277722854 -3.594E+00 2.607E-01 4.418E+02 ETOT 4 -565.27789571121 -9.512E-02 2.173E-01 3.573E+01 ETOT 5 -565.28733636348 -9.441E-03 1.167E-02 2.766E+00 ETOT 6 -565.28829190767 -9.555E-04 7.614E-03 1.491E-01 ETOT 7 -565.28842220980 -1.303E-04 8.906E-04 1.277E-01 ETOT 8 -565.28846508931 -4.288E-05 7.615E-04 4.361E-02 ETOT 9 -565.28847894935 -1.386E-05 8.200E-05 2.133E-03 ETOT 10 -565.28848148803 -2.539E-06 6.693E-05 6.164E-03 ETOT 11 -565.28848309195 -1.604E-06 8.293E-06 2.548E-03 ETOT 12 -565.28848359207 -5.001E-07 8.065E-06 8.998E-04 ETOT 13 -565.28848381811 -2.260E-07 2.254E-06 4.442E-04 ETOT 14 -565.28848389606 -7.795E-08 2.254E-06 3.900E-05 ETOT 15 -565.28848391283 -1.677E-08 2.254E-06 7.753E-05 ETOT 16 -565.28848391614 -3.317E-09 2.254E-06 1.615E-04 ETOT 17 -565.28848392970 -1.356E-08 2.254E-06 1.430E-05 ETOT 18 -565.28848393105 -1.348E-09 2.254E-06 2.183E-05 ETOT 19 -565.28848393206 -1.009E-09 2.254E-06 1.070E-05 ETOT 20 -565.28848393240 -3.403E-10 2.254E-06 6.466E-06 ETOT 21 -565.28848393225 1.459E-10 2.254E-06 1.172E-05 ETOT 22 -565.28848393264 -3.834E-10 2.254E-06 4.343E-06 ETOT 23 -565.28848393265 -1.523E-11 2.254E-06 3.976E-06 ETOT 24 -565.28848393270 -5.207E-11 2.254E-06 2.905E-06 ETOT 25 -565.28848393273 -3.035E-11 2.254E-06 7.983E-07 ETOT 26 -565.28848393272 1.262E-11 2.254E-06 2.022E-06 ETOT 27 -565.28848393275 -2.638E-11 2.254E-06 9.657E-07 ETOT 28 -565.28848393275 -4.775E-12 2.254E-06 8.788E-07 ETOT 29 -565.28848393275 0.000E+00 2.254E-06 5.249E-07 At SCF step 29, etot is converged : for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-11 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Summary of the results Electronic Berry phase -3.061161815E-08 Ionic phase -4.884981308E-14 Total phase -3.061166700E-08 Remapping in [-1,1] -3.061166700E-08 Polarization -1.855496209E-10 (a.u. of charge)/bohr^2 Polarization -1.061617730E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Summary of the results Electronic Berry phase 2.036109231E-08 Ionic phase -4.884981308E-14 Total phase 2.036104346E-08 Remapping in [-1,1] 2.036104346E-08 Polarization 1.234164705E-10 (a.u. of charge)/bohr^2 Polarization 7.061243920E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Summary of the results Electronic Berry phase 6.240161888E-03 Ionic phase -1.554312234E-14 Total phase 6.240161888E-03 Remapping in [-1,1] 6.240161888E-03 Polarization 1.714223977E-04 (a.u. of charge)/bohr^2 Polarization 9.807891598E-03 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: -0.285508609E-09 0.123416767E-09 0.171422398E-03 Ionic: -0.170952466E-15 -0.296098357E-15 -0.426982400E-15 Total: -0.285508780E-09 0.123416470E-09 0.171422398E-03 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been folded into [-1, 1]) Electronic berry phase: -0.163353069E-07 0.706126086E-08 0.980789160E-02 Ionic: -0.978100457E-14 -0.169411969E-13 -0.244296962E-13 Total: -0.163353167E-07 0.706124392E-08 0.980789160E-02 Stress tensor under a constant electric field: Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -7.91571747E-10 Maxstr(3 2)= 0.00000000E+00 Maxstr(2 2)= -7.91571747E-10 Maxstr(3 1)= 0.00000000E+00 Maxstr(3 3)= 7.91571747E-10 Maxstr(2 1)= 0.00000000E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034581E-02 sigma(3 2)= -2.50745761E-12 sigma(2 2)= 4.56034581E-02 sigma(3 1)= 5.36349544E-13 sigma(3 3)= 4.53271742E-02 sigma(2 1)= -7.04552012E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.48239268 2 2.00000 10.48239766 3 2.00000 13.38129949 4 2.00000 13.37940584 5 2.00000 13.38130022 6 2.00000 13.37940509 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.790E-08; max= 22.538E-07 reduced coordinates (array xred) for 6 atoms 0.333333333333 0.666666666667 0.250000000000 0.666666666667 0.333333333333 0.750000000000 0.333333333333 0.666666666667 0.629356323437 0.666666666667 0.333333333333 0.370643676563 0.666666666667 0.333333333333 0.129356323437 0.333333333333 0.666666666667 0.870643676563 rms dE/dt= 6.8413E-03; max dE/dt= 9.8139E-03; dE/dt below (all hartree) 1 0.000000066228 -0.000000019423 0.006869112216 2 -0.000000079809 0.000000039182 0.006869462492 3 0.000000004285 -0.000000013575 -0.016707104070 4 0.000000005448 -0.000000001750 0.009761085918 5 0.000000001140 -0.000000011690 -0.016654058440 6 0.000000000186 -0.000000002024 0.009813915971 cartesian coordinates (angstrom) at end: 1 -0.00000000000000 1.98079409882952 3.36642713565153 2 1.71541800927360 0.99039704941476 10.09928140695458 3 -0.00000000000000 1.98079409882952 8.47472882084792 4 1.71541800927360 0.99039704941476 4.99097972175818 5 1.71541800927360 0.99039704941476 1.74187454954485 6 -0.00000000000000 1.98079409882952 11.72383399306123 cartesian forces (hartree/bohr) at end: 1 -0.00000001027997 -0.00000000275135 -0.00027025496008 2 0.00000001224510 -0.00000000018410 -0.00027026872529 3 -0.00000000072579 0.00000000172316 0.00065624632902 4 -0.00000000090516 -0.00000000048639 -0.00038390412796 5 -0.00000000024060 0.00000000166765 0.00065416173477 6 -0.00000000009357 0.00000000003103 -0.00038598025046 frms,max,avg= 2.6884866E-04 6.5624633E-04 6.482E-11 3.129E-10 3.117E-07 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000052861715 -0.00000014148025 -0.01389706763505 2 0.00000062966815 -0.00000000946663 -0.01389777547098 3 -0.00000003732185 0.00000008860863 0.03374554020052 4 -0.00000004654529 -0.00000002501131 -0.01974114232796 5 -0.00000001237214 0.00000008575417 0.03363834606338 6 -0.00000000481172 0.00000000159539 -0.01984790082991 frms,max,avg= 1.3824753E-02 3.3745540E-02 3.333E-09 1.609E-08 1.603E-05 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file abo_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.24379 Average Vxc (hartree)= -0.37762 Eigenvalues (hartree) for nkpt= 260 k points: kpt# 1, nband= 46, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.01086 -2.01083 -1.51254 -1.51254 -1.51028 -1.51028 -1.51018 -1.51018 -1.50639 -1.50639 -1.50409 -1.49771 -1.49522 -1.48539 -1.48539 -1.48539 -1.47664 -1.47664 -1.47172 -1.47172 -1.45900 -1.45900 -1.06215 -1.06193 -1.05987 -1.05987 -1.05982 -1.05982 -0.30539 -0.30114 -0.27101 -0.26464 0.02849 0.05301 0.13955 0.13955 0.14009 0.14009 0.14598 0.17463 0.17463 0.17534 0.17534 0.20705 0.22215 0.24379 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.20340413879941E+02 Hartree energy = 1.80579531668751E+02 XC energy = -6.10923515982820E+01 Ewald energy = -3.38597655037957E+02 PspCore energy = 1.42741903472616E+01 Loc. psp. energy= -5.23468823725306E+02 NL psp energy= -1.57238722125557E+02 Vd Waals DFT-D = -8.49787322823624E-02 Electric energy = -8.86093202285265E-05 Kohn-Sham energy= -5.65288395323432E+02 >>>>>>>>> Etotal= -5.65288483932752E+02 Other information on the energy : Total energy(eV)= -1.53822819279316E+04 ; Band energy (Ha)= -7.8625425096E+01 -------------------------------------------------------------------------------- Constant unreduced E calculation - final values: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -2.855087796E-10 1.234164705E-10 1.714223977E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -2.326098823E-08 2.033837435E-08 5.481576867E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -3.061166700E-08 2.036104346E-08 6.240161888E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.633531672E-08 7.061243920E-09 9.807891598E-03 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 2.77 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034581E-02 sigma(3 2)= -2.50745761E-12 sigma(2 2)= 4.56034581E-02 sigma(3 1)= 5.36349544E-13 sigma(3 3)= 4.53271742E-02 sigma(2 1)= -7.04552012E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3390E+03 GPa] - sigma(1 1)= 1.34169983E+03 sigma(3 2)= -7.37719375E-08 - sigma(2 2)= 1.34169983E+03 sigma(3 1)= 1.57799457E-08 - sigma(3 3)= 1.33357128E+03 sigma(2 1)= -2.07286324E-08 ================================================================================ == DATASET 3 ================================================================== - nproc = 48 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.4833405 0.0000000 0.0000000 G(1)= 0.1542415 0.0890514 0.0000000 R(2)= -3.2416702 5.6147376 0.0000000 G(2)= 0.0000000 0.1781027 0.0000000 R(3)= 0.0000000 0.0000000 25.4465013 G(3)= 0.0000000 0.0000000 0.0392981 Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file abo_DS1_WFK ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 4) idir= 1 ipert= 2 5) idir= 2 ipert= 2 6) idir= 3 ipert= 2 7) idir= 1 ipert= 3 8) idir= 2 ipert= 3 9) idir= 3 ipert= 3 10) idir= 1 ipert= 4 11) idir= 2 ipert= 4 12) idir= 3 ipert= 4 13) idir= 1 ipert= 5 14) idir= 2 ipert= 5 15) idir= 3 ipert= 5 16) idir= 1 ipert= 6 17) idir= 2 ipert= 6 18) idir= 3 ipert= 6 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file abo_DS1_WFK -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2