.Version 8.8.4 of ABINIT .(MPI version, prepared for a x86_64_linux_intel17.0 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 ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Tue 1 Sep 2020. - ( at 09h24 ) - The starting date is more than 2 years after the initial release - of this version of ABINIT, namely Jul 2018. - Note that the use beyond 3 years after the release will not be supported. - Action: please, switch to a more recent version of ABINIT. - input file -> run.in - output file -> run.out - root for input files -> in - root for output files -> out DATASET 11 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 96 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 2 - mband = 36 mffmem = 1 mkmem = 3 mpw = 4913 nfft = 91125 nkpt = 480 ================================================================================ P This job should need less than 41.395 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1295.422 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ DATASET 21 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 2 - mband = 36 mffmem = 1 mkmem = 8 mpw = 4913 nfft = 91125 nkpt = 1496 ================================================================================ P This job should need less than 65.765 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 4037.394 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ DATASET 22 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 2 - mband = 36 mffmem = 1 mkmem = 8 mpw = 4913 nfft = 91125 nkpt = 1496 ================================================================================ P This job should need less than 65.765 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 4037.394 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ DATASET 31 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 2 - mband = 36 mffmem = 1 mkmem = 8 mpw = 4913 nfft = 91125 nkpt = 1496 ================================================================================ P This job should need less than 65.765 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 4037.394 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ DATASET 32 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 2 - mband = 36 mffmem = 1 mkmem = 8 mpw = 4913 nfft = 91125 nkpt = 1496 ================================================================================ P This job should need less than 65.765 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 4037.394 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 8.6075888138E+00 8.6075888138E+00 8.6075888138E+00 Bohr amu 6.97230000E+01 1.40067400E+01 berryopt11 -1 berryopt21 4 berryopt22 4 berryopt31 4 berryopt32 4 chksymbreak 0 ecut 2.93994603E+01 Hartree efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00 efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04 efield22 2.00000000E-04 2.00000000E-04 2.00000000E-04 efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04 efield32 -2.00000000E-04 -2.00000000E-04 -2.00000000E-04 - fftalg 112 getwfk11 0 getwfk21 11 getwfk22 21 getwfk31 11 getwfk32 31 ixc 11 jdtset 11 21 22 31 32 kpt11 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -1.56250000E-01 -1.87500000E-01 0.00000000E+00 -1.25000000E-01 -1.87500000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 6.25000000E-02 -1.56250000E-01 -1.56250000E-01 3.12500000E-02 -1.25000000E-01 -1.56250000E-01 6.25000000E-02 -9.37500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -3.75000000E-01 0.00000000E+00 -6.25000000E-02 -3.43750000E-01 0.00000000E+00 -3.12500000E-02 -3.43750000E-01 3.12500000E-02 -9.37500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -3.12500000E-01 3.12500000E-02 -1.25000000E-01 -2.81250000E-01 0.00000000E+00 -9.37500000E-02 -2.81250000E-01 3.12500000E-02 -6.25000000E-02 -2.81250000E-01 6.25000000E-02 -1.56250000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -2.50000000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 6.25000000E-02 kpt21 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 kpt22 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 kpt31 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 kpt32 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 outvar_i_n : Printing only first 50 k-points. kptrlatt 16 -16 16 -16 16 16 -16 -16 16 kptrlen 2.38540498E+02 P mkmem11 3 P mkmem21 8 P mkmem22 8 P mkmem31 8 P mkmem32 8 natom 8 nband11 36 nband21 36 nband22 36 nband31 36 nband32 36 ndtset 5 ngfft 45 45 45 nkpt11 480 nkpt21 1496 nkpt22 1496 nkpt31 1496 nkpt32 1496 nstep 100 nsym11 96 nsym21 24 nsym22 24 nsym31 24 nsym32 24 ntypat 2 occ11 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 occ21 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 occ22 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 occ31 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 occ32 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 rfdir11 1 1 1 rfdir21 0 0 0 rfdir22 0 0 0 rfdir31 0 0 0 rfdir32 0 0 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel11 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 symrel32 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 toldfe 1.00000000E-12 Hartree typat 1 1 1 1 2 2 2 2 wtk11 0.00146 0.00049 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00293 0.00146 0.00146 0.00293 0.00049 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00293 0.00146 0.00146 0.00293 0.00293 0.00146 0.00293 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00293 0.00146 0.00146 0.00293 0.00293 wtk21 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 wtk22 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 wtk31 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 wtk32 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2774699106E+00 2.2774699106E+00 2.2774699106E+00 0.0000000000E+00 2.2774699106E+00 2.2774699106E+00 2.2774699106E+00 0.0000000000E+00 1.1387349553E+00 1.1387349553E+00 3.4162048659E+00 1.1387349553E+00 3.4162048659E+00 1.1387349553E+00 3.4162048659E+00 1.1387349553E+00 1.1387349553E+00 3.4162048659E+00 3.4162048659E+00 3.4162048659E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.3037944069E+00 4.3037944069E+00 4.3037944069E+00 0.0000000000E+00 4.3037944069E+00 4.3037944069E+00 4.3037944069E+00 0.0000000000E+00 2.1518972034E+00 2.1518972034E+00 6.4556916104E+00 2.1518972034E+00 6.4556916104E+00 2.1518972034E+00 6.4556916104E+00 2.1518972034E+00 2.1518972034E+00 6.4556916104E+00 6.4556916104E+00 6.4556916104E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 znucl 31.00000 7.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. ================================================================================ == DATASET 11 ================================================================== - nproc = 187 -> 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)= 8.6075888 0.0000000 0.0000000 G(1)= 0.1161766 0.0000000 0.0000000 R(2)= 0.0000000 8.6075888 0.0000000 G(2)= 0.0000000 0.1161766 0.0000000 R(3)= 0.0000000 0.0000000 8.6075888 G(3)= 0.0000000 0.0000000 0.1161766 Unit cell volume ucvol= 6.3774129E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45 ecut(hartree)= 29.399 => boxcut(ratio)= 2.09429 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Ga.psp8 - pspatm: opening atomic psp file Ga.psp8 - Ga ONCVPSP-3.2.3.1 r_core= 1.66857 1.75011 1.90252 - 31.00000 13.00000 170504 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 24.69408336 --- l ekb(1:nproj) --> 0 7.029782 1.144675 1 6.805229 1.288163 2 -8.378254 -2.820764 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is N.psp8 - pspatm: opening atomic psp file N.psp8 - N ONCVPSP-3.2.3.1 r_core= 1.20551 1.35824 - 7.00000 5.00000 170503 znucl, zion, pspdat 8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 extension_switch 1 pspatm : epsatm= 5.20978323 --- l ekb(1:nproj) --> 0 7.494509 0.636305 1 -4.293905 -1.006988 pspatm: atomic psp has been read and splines computed 8.61231358E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 4855.635 4855.622 initberry: for direction 1, nkstr = 16, nstr = 1024 initberry: for direction 2, nkstr = 16, nstr = 1024 initberry: for direction 3, nkstr = 16, nstr = 1024 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -330.88431420245 -3.309E+02 4.968E-01 1.249E+04 ETOT 2 -338.91869809064 -8.034E+00 2.859E-01 2.300E+04 ETOT 3 -346.55308937511 -7.634E+00 2.508E-01 2.311E+03 ETOT 4 -346.93459040411 -3.815E-01 3.221E-01 1.451E+03 ETOT 5 -347.22157805557 -2.870E-01 9.564E-02 5.375E+02 ETOT 6 -347.33824632723 -1.167E-01 3.250E-02 1.509E+02 ETOT 7 -347.38444031080 -4.619E-02 1.669E-02 1.861E+00 ETOT 8 -347.38525508475 -8.148E-04 8.774E-03 3.880E-03 ETOT 9 -347.38528394454 -2.886E-05 5.555E-03 2.269E-02 ETOT 10 -347.38529736448 -1.342E-05 1.838E-04 1.424E-05 ETOT 11 -347.38529848699 -1.123E-06 1.032E-04 2.383E-06 ETOT 12 -347.38529870675 -2.198E-07 1.002E-05 4.295E-07 ETOT 13 -347.38529875255 -4.580E-08 3.851E-06 1.585E-09 ETOT 14 -347.38529876292 -1.037E-08 1.048E-06 1.571E-10 ETOT 15 -347.38529876541 -2.485E-09 4.045E-07 4.774E-11 ETOT 16 -347.38529876604 -6.353E-10 1.153E-07 8.387E-13 ETOT 17 -347.38529876622 -1.775E-10 4.461E-08 6.587E-13 ETOT 18 -347.38529876626 -4.655E-11 1.308E-08 1.025E-13 ETOT 19 -347.38529876628 -1.091E-11 5.066E-09 7.388E-14 ETOT 20 -347.38529876628 -9.152E-12 1.513E-09 3.832E-14 ETOT 21 -347.38529876628 1.080E-12 5.853E-10 1.785E-14 ETOT 22 -347.38529876628 1.705E-13 1.770E-10 3.964E-15 ETOT 23 -347.38529876628 2.615E-12 6.838E-11 4.997E-16 ETOT 24 -347.38529876628 -2.956E-12 2.086E-11 8.640E-17 ETOT 25 -347.38529876628 3.411E-13 8.003E-12 3.207E-17 ETOT 26 -347.38529876628 -1.478E-12 2.361E-12 4.743E-17 ETOT 27 -347.38529876629 -3.240E-12 7.731E-13 3.210E-18 ETOT 28 -347.38529876629 -2.274E-13 1.916E-13 1.040E-18 ETOT 29 -347.38529876629 8.527E-13 6.529E-14 8.310E-19 At SCF step 29, etot is converged : for the second time, diff in etot= 8.527E-13 < toldfe= 1.000E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.06250 0.00000 0.00000 (in reduced coordinates) 0.00726 0.00000 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -4.504275265E-11 Ionic phase -1.000000000E+00 Total phase -1.000000000E+00 Remapping in [-1,1] 1.000000000E+00 Polarization 1.349699152E-02 (a.u. of charge)/bohr^2 Polarization 7.722271505E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.06250 0.00000 (in reduced coordinates) 0.00000 0.00726 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -2.252140785E-11 Ionic phase -1.000000000E+00 Total phase -1.000000000E+00 Remapping in [-1,1] 1.000000000E+00 Polarization 1.349699152E-02 (a.u. of charge)/bohr^2 Polarization 7.722271505E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.06250 (in reduced coordinates) 0.00000 0.00000 0.00726 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -5.184094810E-17 Ionic phase -1.000000000E+00 Total phase -1.000000000E+00 Remapping in [-1,1] -1.000000000E+00 Polarization -1.349699152E-02 (a.u. of charge)/bohr^2 Polarization -7.722271505E-01 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: -0.607941650E-12 -0.303971251E-12 -0.699696837E-18 Ionic: -0.134969915E-01 -0.134969915E-01 -0.134969915E-01 Total: 0.134969915E-01 0.134969915E-01 -0.134969915E-01 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: -0.347832365E-10 -0.173916426E-10 -0.400329876E-16 Ionic: -0.772227151E+00 -0.772227151E+00 -0.772227151E+00 Total: 0.772227150E+00 0.772227150E+00 -0.772227151E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07882961E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.07882961E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.07882961E-03 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.87247902 2 2.00000 10.86726612 3 2.00000 10.86726612 4 2.00000 10.86726612 5 2.00000 5.20528480 6 2.00000 5.20528480 7 2.00000 5.20528480 8 2.00000 5.20528480 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.0551E-18; max= 6.5288E-14 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 rms dE/dt= 1.2887E-22; max dE/dt= 1.4117E-22; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 -0.000000000000 -0.000000000000 4 -0.000000000000 -0.000000000000 -0.000000000000 5 -0.000000000000 0.000000000000 0.000000000000 6 -0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 2.27746991058860 2.27746991058860 3 2.27746991058860 0.00000000000000 2.27746991058860 4 2.27746991058860 2.27746991058860 0.00000000000000 5 1.13873495529430 1.13873495529430 3.41620486588289 6 1.13873495529430 3.41620486588289 1.13873495529430 7 3.41620486588289 1.13873495529430 1.13873495529430 8 3.41620486588289 3.41620486588289 3.41620486588289 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 0.00000000000000 4 -0.00000000000000 0.00000000000000 0.00000000000000 5 0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.00000000000000 -0.00000000000000 -0.00000000000000 7 -0.00000000000000 -0.00000000000000 -0.00000000000000 8 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.4203591E-23 4.1002236E-23 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 0.00000000000000 4 -0.00000000000000 0.00000000000000 0.00000000000000 5 0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.00000000000000 -0.00000000000000 -0.00000000000000 7 -0.00000000000000 -0.00000000000000 -0.00000000000000 8 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.3037797E-22 2.1084196E-21 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.607588813800 8.607588813800 8.607588813800 bohr = 4.554939821177 4.554939821177 4.554939821177 angstroms prteigrs : about to open file out_DS11_EIG Fermi (or HOMO) energy (hartree) = 0.18302 Average Vxc (hartree)= -0.42501 Eigenvalues (hartree) for nkpt= 480 k points: kpt# 1, nband= 36, wtk= 0.00146, kpt= -0.0312 -0.0625 0.0000 (reduced coord) -0.39125 -0.36184 -0.36164 -0.36163 -0.31753 -0.31749 -0.31737 -0.31462 -0.31426 -0.31423 -0.30780 -0.30776 -0.30700 -0.30694 -0.30693 -0.30684 -0.30683 -0.30679 -0.30467 -0.30463 -0.30451 -0.24278 -0.24112 -0.24058 -0.03636 -0.03588 -0.03452 0.08464 0.08701 0.08723 0.08856 0.08867 0.08876 0.17474 0.18187 0.18267 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.79660729301238E+02 Hartree energy = 8.83747163089331E+01 XC energy = -9.61106445051530E+01 Ewald energy = -2.30892748242937E+02 PspCore energy = 1.35044001086223E+01 Loc. psp. energy= -2.44762988173767E+02 NL psp energy= -1.57158763563224E+02 >>>>>>>>> Etotal= -3.47385298766288E+02 Other information on the energy : Total energy(eV)= -9.45283471205023E+03 ; Band energy (Ha)= -1.3251768882E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07882961E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.07882961E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.07882961E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.1161E+01 GPa] - sigma(1 1)= 6.11612685E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.11612685E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.11612685E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - nproc = 187 mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. 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)= 8.6075888 0.0000000 0.0000000 G(1)= 0.1161766 0.0000000 0.0000000 R(2)= 0.0000000 8.6075888 0.0000000 G(2)= 0.0000000 0.1161766 0.0000000 R(3)= 0.0000000 0.0000000 8.6075888 G(3)= 0.0000000 0.0000000 0.1161766 Unit cell volume ucvol= 6.3774129E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45 ecut(hartree)= 29.399 => boxcut(ratio)= 2.09429 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file out_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 4855.635 4855.622 initberry: for direction 1, nkstr = 16, nstr = 1024 initberry: for direction 2, nkstr = 16, nstr = 1024 initberry: for direction 3, nkstr = 16, nstr = 1024 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.37 eV. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -347.38265303891 -3.474E+02 1.609E-03 4.447E-02 ETOT 2 -347.38270935030 -5.631E-05 2.933E-05 2.599E-02 ETOT 3 -347.38272049613 -1.115E-05 4.330E-06 1.272E-03 ETOT 4 -347.38272111238 -6.163E-07 1.525E-06 6.666E-05 ETOT 5 -347.38272115498 -4.260E-08 1.143E-06 2.887E-06 ETOT 6 -347.38272115847 -3.493E-09 1.139E-06 8.232E-08 ETOT 7 -347.38272115909 -6.175E-10 1.131E-06 4.421E-09 ETOT 8 -347.38272115923 -1.367E-10 1.130E-06 2.269E-10 ETOT 9 -347.38272115926 -3.541E-11 1.127E-06 1.972E-11 ETOT 10 -347.38272115927 -7.731E-12 1.127E-06 1.890E-11 ETOT 11 -347.38272115928 -4.320E-12 1.126E-06 1.188E-12 ETOT 12 -347.38272115927 1.137E-12 1.126E-06 7.368E-13 ETOT 13 -347.38272115927 2.046E-12 1.126E-06 1.357E-13 ETOT 14 -347.38272115927 -1.421E-12 1.126E-06 6.694E-14 ETOT 15 -347.38272115928 -3.013E-12 1.126E-06 3.171E-15 ETOT 16 -347.38272115928 6.821E-13 1.126E-06 4.810E-15 ETOT 17 -347.38272115927 1.364E-12 1.126E-06 4.928E-16 ETOT 18 -347.38272115927 -1.705E-13 1.126E-06 2.736E-16 ETOT 19 -347.38272115928 -3.638E-12 1.126E-06 5.946E-17 ETOT 20 -347.38272115928 3.126E-12 1.126E-06 2.729E-17 ETOT 21 -347.38272115927 1.933E-12 1.126E-06 5.532E-17 ETOT 22 -347.38272115928 -2.501E-12 1.126E-06 8.233E-18 ETOT 23 -347.38272115927 2.615E-12 1.126E-06 1.662E-17 ETOT 24 -347.38272115927 -3.411E-13 1.126E-06 2.931E-17 ETOT 25 -347.38272115928 -2.274E-12 1.126E-06 1.857E-17 ETOT 26 -347.38272115927 4.547E-12 1.126E-06 3.092E-17 ETOT 27 -347.38272115928 -3.695E-12 1.126E-06 5.614E-17 ETOT 28 -347.38272115928 -1.990E-12 1.126E-06 3.083E-17 ETOT 29 -347.38272115928 9.095E-13 1.126E-06 6.735E-18 ETOT 30 -347.38272115928 -1.251E-12 1.126E-06 1.445E-17 ETOT 31 -347.38272115927 3.638E-12 1.126E-06 1.056E-17 ETOT 32 -347.38272115927 -3.411E-13 1.126E-06 1.571E-17 ETOT 33 -347.38272115928 -2.387E-12 1.126E-06 5.296E-18 ETOT 34 -347.38272115928 1.251E-12 1.126E-06 1.099E-17 ETOT 35 -347.38272115927 7.958E-13 1.126E-06 7.359E-18 ETOT 36 -347.38272115927 1.194E-12 1.126E-06 9.891E-18 ETOT 37 -347.38272115927 -2.274E-13 1.126E-06 4.739E-18 ETOT 38 -347.38272115928 -1.933E-12 1.126E-06 5.038E-18 ETOT 39 -347.38272115927 1.990E-12 1.126E-06 7.039E-18 ETOT 40 -347.38272115928 -5.002E-12 1.126E-06 1.071E-17 ETOT 41 -347.38272115928 2.046E-12 1.126E-06 6.315E-18 ETOT 42 -347.38272115927 3.411E-12 1.126E-06 1.136E-17 ETOT 43 -347.38272115928 -2.274E-12 1.126E-06 6.564E-18 ETOT 44 -347.38272115928 -6.253E-13 1.126E-06 2.107E-17 ETOT 45 -347.38272115927 3.809E-12 1.126E-06 1.135E-17 ETOT 46 -347.38272115928 -4.206E-12 1.126E-06 4.040E-18 ETOT 47 -347.38272115928 4.547E-13 1.126E-06 4.824E-18 ETOT 48 -347.38272115927 1.705E-12 1.126E-06 3.746E-17 ETOT 49 -347.38272115928 -1.478E-12 1.126E-06 1.707E-17 ETOT 50 -347.38272115927 1.876E-12 1.126E-06 9.738E-18 ETOT 51 -347.38272115927 -6.253E-13 1.126E-06 4.802E-18 ETOT 52 -347.38272115928 -2.274E-12 1.126E-06 8.507E-18 ETOT 53 -347.38272115927 1.933E-12 1.126E-06 8.069E-18 ETOT 54 -347.38272115927 5.116E-13 1.126E-06 7.578E-18 ETOT 55 -347.38272115927 5.116E-13 1.126E-06 3.803E-18 At SCF step 55, etot is converged : for the second time, diff in etot= 5.116E-13 < toldfe= 1.000E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.06250 0.00000 0.00000 (in reduced coordinates) 0.00726 0.00000 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase 3.026906637E-03 Ionic phase -1.000000000E+00 Total phase -9.969730934E-01 Remapping in [-1,1] -9.969730934E-01 Polarization -1.345613739E-02 (a.u. of charge)/bohr^2 Polarization -7.698896910E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.06250 0.00000 (in reduced coordinates) 0.00000 0.00726 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase 3.026906637E-03 Ionic phase -1.000000000E+00 Total phase -9.969730934E-01 Remapping in [-1,1] -9.969730934E-01 Polarization -1.345613739E-02 (a.u. of charge)/bohr^2 Polarization -7.698896910E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.06250 (in reduced coordinates) 0.00000 0.00000 0.00726 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase 3.026906637E-03 Ionic phase -1.000000000E+00 Total phase -9.969730934E-01 Remapping in [-1,1] -9.969730934E-01 Polarization -1.345613739E-02 (a.u. of charge)/bohr^2 Polarization -7.698896910E-01 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: 0.408541332E-04 0.408541332E-04 0.408541332E-04 Ionic: -0.134969915E-01 -0.134969915E-01 -0.134969915E-01 Total: -0.134561374E-01 -0.134561374E-01 -0.134561374E-01 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: 0.233745949E-02 0.233745949E-02 0.233745949E-02 Ionic: -0.772227151E+00 -0.772227151E+00 -0.772227151E+00 Total: -0.769889691E+00 -0.769889691E+00 -0.769889691E+00 Stress tensor under a constant electric field: Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11 Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11 Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07881889E-03 sigma(3 2)= -1.65571157E-06 sigma(2 2)= 2.07881889E-03 sigma(3 1)= -1.65571157E-06 sigma(3 3)= 2.07881889E-03 sigma(2 1)= -1.65571157E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.87247948 2 2.00000 10.86726657 3 2.00000 10.86726657 4 2.00000 10.86726657 5 2.00000 5.20528272 6 2.00000 5.20528272 7 2.00000 5.20528272 8 2.00000 5.20528193 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1352E-08; max= 1.1256E-06 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 rms dE/dt= 2.3279E-03; max dE/dt= 2.3279E-03; dE/dt below (all hartree) 1 -0.002327941097 -0.002327941097 -0.002327941097 2 -0.002327941097 -0.002327941097 -0.002327941097 3 -0.002327941097 -0.002327941097 -0.002327941097 4 -0.002327941097 -0.002327941097 -0.002327941097 5 0.002327942605 0.002327942605 0.002327942605 6 0.002327942605 0.002327942605 0.002327942605 7 0.002327942605 0.002327942605 0.002327942605 8 0.002327942605 0.002327942605 0.002327942605 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 2.27746991058860 2.27746991058860 3 2.27746991058860 0.00000000000000 2.27746991058860 4 2.27746991058860 2.27746991058860 0.00000000000000 5 1.13873495529430 1.13873495529430 3.41620486588289 6 1.13873495529430 3.41620486588289 1.13873495529430 7 3.41620486588289 1.13873495529430 1.13873495529430 8 3.41620486588289 3.41620486588289 3.41620486588289 cartesian forces (hartree/bohr) at end: 1 0.00027045226039 0.00027045226039 0.00027045226039 2 0.00027045226039 0.00027045226039 0.00027045226039 3 0.00027045226039 0.00027045226039 0.00027045226039 4 0.00027045226039 0.00027045226039 0.00027045226039 5 -0.00027045226039 -0.00027045226039 -0.00027045226039 6 -0.00027045226039 -0.00027045226039 -0.00027045226039 7 -0.00027045226039 -0.00027045226039 -0.00027045226039 8 -0.00027045226039 -0.00027045226039 -0.00027045226039 frms,max,avg= 2.7045226E-04 2.7045226E-04 -8.758E-11 -8.758E-11 -8.758E-11 h/b cartesian forces (eV/Angstrom) at end: 1 0.01390721322411 0.01390721322411 0.01390721322411 2 0.01390721322411 0.01390721322411 0.01390721322411 3 0.01390721322411 0.01390721322411 0.01390721322411 4 0.01390721322411 0.01390721322411 0.01390721322411 5 -0.01390721322411 -0.01390721322411 -0.01390721322411 6 -0.01390721322411 -0.01390721322411 -0.01390721322411 7 -0.01390721322411 -0.01390721322411 -0.01390721322411 8 -0.01390721322411 -0.01390721322411 -0.01390721322411 frms,max,avg= 1.3907213E-02 1.3907213E-02 -4.503E-09 -4.503E-09 -4.503E-09 e/A length scales= 8.607588813800 8.607588813800 8.607588813800 bohr = 4.554939821177 4.554939821177 4.554939821177 angstroms prteigrs : about to open file out_DS21_EIG Fermi (or HOMO) energy (hartree) = 0.18304 Average Vxc (hartree)= -0.42501 Eigenvalues (hartree) for nkpt=1496 k points: kpt# 1, nband= 36, wtk= 0.00073, kpt= -0.0312 -0.0625 0.0000 (reduced coord) -0.39125 -0.36184 -0.36164 -0.36163 -0.31752 -0.31749 -0.31737 -0.31462 -0.31426 -0.31423 -0.30780 -0.30776 -0.30699 -0.30694 -0.30693 -0.30685 -0.30683 -0.30679 -0.30467 -0.30463 -0.30451 -0.24278 -0.24112 -0.24058 -0.03636 -0.03588 -0.03452 0.08464 0.08701 0.08723 0.08856 0.08867 0.08876 0.17474 0.18187 0.18267 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.79660706527174E+02 Hartree energy = 8.83747065636005E+01 XC energy = -9.61106416660118E+01 Ewald energy = -2.30892748242937E+02 PspCore energy = 1.35044001086223E+01 Loc. psp. energy= -2.44762975403998E+02 NL psp energy= -1.57158742744811E+02 Electric energy = 2.57369908623366E-03 Kohn-Sham energy= -3.47385294858360E+02 >>>>>>>>> Etotal= -3.47382721159274E+02 Other information on the energy : Total energy(eV)= -9.45276457179634E+03 ; Band energy (Ha)= -1.3251774067E+01 -------------------------------------------------------------------------------- Constant unreduced E calculation - final values: (a. u.) E: 1.000000000E-04 1.000000000E-04 1.000000000E-04 P: -1.345613739E-02 -1.345613739E-02 -1.345613739E-02 ebar: 8.607588814E-04 8.607588814E-04 8.607588814E-04 pbar: -1.455498590E+00 -1.455498590E+00 -1.455498590E+00 e: 5.895941435E-04 5.895941435E-04 5.895941435E-04 p: -9.969730934E-01 -9.969730934E-01 -9.969730934E-01 (S.I.), that is V/m for E, and C/m^2 for P - E: 5.142206319E+07 5.142206319E+07 5.142206319E+07 P: -7.698896910E-01 -7.698896910E-01 -7.698896910E-01 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.37 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07881889E-03 sigma(3 2)= -1.65571157E-06 sigma(2 2)= 2.07881889E-03 sigma(3 1)= -1.65571157E-06 sigma(3 3)= 2.07881889E-03 sigma(2 1)= -1.65571157E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.1161E+01 GPa] - sigma(1 1)= 6.11609531E+01 sigma(3 2)= -4.87127079E-02 - sigma(2 2)= 6.11609531E+01 sigma(3 1)= -4.87127079E-02 - sigma(3 3)= 6.11609531E+01 sigma(2 1)= -4.87127079E-02 ================================================================================ == DATASET 22 ================================================================== - nproc = 187 mkfilename : getwfk/=0, take file _WFK from output of DATASET 21. 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)= 8.6075888 0.0000000 0.0000000 G(1)= 0.1161766 0.0000000 0.0000000 R(2)= 0.0000000 8.6075888 0.0000000 G(2)= 0.0000000 0.1161766 0.0000000 R(3)= 0.0000000 0.0000000 8.6075888 G(3)= 0.0000000 0.0000000 0.1161766 Unit cell volume ucvol= 6.3774129E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45 ecut(hartree)= 29.399 => boxcut(ratio)= 2.09429 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file out_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 4855.635 4855.622 initberry: for direction 1, nkstr = 16, nstr = 1024 initberry: for direction 2, nkstr = 16, nstr = 1024 initberry: for direction 3, nkstr = 16, nstr = 1024 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.75 eV. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -347.38015282761 -3.474E+02 4.684E-06 2.189E-04 ETOT 2 -347.38015288142 -5.381E-08 4.524E-06 1.740E-05 ETOT 3 -347.38015288915 -7.728E-09 4.545E-06 2.583E-06 ETOT 4 -347.38015289041 -1.259E-09 4.548E-06 1.751E-08 ETOT 5 -347.38015289041 -3.865E-12 4.549E-06 9.838E-09 ETOT 6 -347.38015289042 -4.889E-12 4.550E-06 4.950E-10 ETOT 7 -347.38015289042 -1.762E-12 4.551E-06 4.899E-12 ETOT 8 -347.38015289042 -2.842E-13 4.551E-06 1.996E-12 ETOT 9 -347.38015289042 1.137E-13 4.551E-06 6.675E-13 At SCF step 9, etot is converged : for the second time, diff in etot= 1.137E-13 < toldfe= 1.000E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.06250 0.00000 0.00000 (in reduced coordinates) 0.00726 0.00000 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase 6.053594475E-03 Ionic phase -1.000000000E+00 Total phase -9.939464055E-01 Remapping in [-1,1] -9.939464055E-01 Polarization -1.341528621E-02 (a.u. of charge)/bohr^2 Polarization -7.675524005E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.06250 0.00000 (in reduced coordinates) 0.00000 0.00726 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase 6.053594475E-03 Ionic phase -1.000000000E+00 Total phase -9.939464055E-01 Remapping in [-1,1] -9.939464055E-01 Polarization -1.341528621E-02 (a.u. of charge)/bohr^2 Polarization -7.675524005E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.06250 (in reduced coordinates) 0.00000 0.00000 0.00726 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase 6.053594476E-03 Ionic phase -1.000000000E+00 Total phase -9.939464055E-01 Remapping in [-1,1] -9.939464055E-01 Polarization -1.341528621E-02 (a.u. of charge)/bohr^2 Polarization -7.675524005E-01 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: 0.817053133E-04 0.817053133E-04 0.817053133E-04 Ionic: -0.134969915E-01 -0.134969915E-01 -0.134969915E-01 Total: -0.134152862E-01 -0.134152862E-01 -0.134152862E-01 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: 0.467475001E-02 0.467475001E-02 0.467475001E-02 Ionic: -0.772227151E+00 -0.772227151E+00 -0.772227151E+00 Total: -0.767552401E+00 -0.767552401E+00 -0.767552401E+00 Stress tensor under a constant electric field: Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -1.26651480E-10 Maxstr(3 2)= 2.53302959E-10 Maxstr(2 2)= -1.26651480E-10 Maxstr(3 1)= 2.53302959E-10 Maxstr(3 3)= -1.26651480E-10 Maxstr(2 1)= 2.53302959E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07878621E-03 sigma(3 2)= -3.31133991E-06 sigma(2 2)= 2.07878621E-03 sigma(3 1)= -3.31133991E-06 sigma(3 3)= 2.07878621E-03 sigma(2 1)= -3.31133991E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.87248085 2 2.00000 10.86726793 3 2.00000 10.86726793 4 2.00000 10.86726793 5 2.00000 5.20527608 6 2.00000 5.20527608 7 2.00000 5.20527608 8 2.00000 5.20527449 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.5400E-08; max= 4.5513E-06 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 rms dE/dt= 4.6577E-03; max dE/dt= 4.6577E-03; dE/dt below (all hartree) 1 -0.004657726505 -0.004657726505 -0.004657726505 2 -0.004657726505 -0.004657726505 -0.004657726505 3 -0.004657726505 -0.004657726505 -0.004657726505 4 -0.004657726505 -0.004657726505 -0.004657726505 5 0.004657743913 0.004657743913 0.004657743913 6 0.004657743913 0.004657743913 0.004657743913 7 0.004657743913 0.004657743913 0.004657743913 8 0.004657743913 0.004657743913 0.004657743913 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 2.27746991058860 2.27746991058860 3 2.27746991058860 0.00000000000000 2.27746991058860 4 2.27746991058860 2.27746991058860 0.00000000000000 5 1.13873495529430 1.13873495529430 3.41620486588289 6 1.13873495529430 3.41620486588289 1.13873495529430 7 3.41620486588289 1.13873495529430 1.13873495529430 8 3.41620486588289 3.41620486588289 3.41620486588289 cartesian forces (hartree/bohr) at end: 1 0.00054111962247 0.00054111962247 0.00054111962247 2 0.00054111962247 0.00054111962247 0.00054111962247 3 0.00054111962247 0.00054111962247 0.00054111962247 4 0.00054111962247 0.00054111962247 0.00054111962247 5 -0.00054111962247 -0.00054111962247 -0.00054111962247 6 -0.00054111962247 -0.00054111962247 -0.00054111962247 7 -0.00054111962247 -0.00054111962247 -0.00054111962247 8 -0.00054111962247 -0.00054111962247 -0.00054111962247 frms,max,avg= 5.4111962E-04 5.4111962E-04 -1.011E-09 -1.011E-09 -1.011E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.02782548742098 0.02782548742098 0.02782548742098 2 0.02782548742098 0.02782548742098 0.02782548742098 3 0.02782548742098 0.02782548742098 0.02782548742098 4 0.02782548742098 0.02782548742098 0.02782548742098 5 -0.02782548742098 -0.02782548742098 -0.02782548742098 6 -0.02782548742098 -0.02782548742098 -0.02782548742098 7 -0.02782548742098 -0.02782548742098 -0.02782548742098 8 -0.02782548742098 -0.02782548742098 -0.02782548742098 frms,max,avg= 2.7825487E-02 2.7825487E-02 -5.200E-08 -5.200E-08 -5.200E-08 e/A length scales= 8.607588813800 8.607588813800 8.607588813800 bohr = 4.554939821177 4.554939821177 4.554939821177 angstroms prteigrs : about to open file out_DS22_EIG Fermi (or HOMO) energy (hartree) = 0.18308 Average Vxc (hartree)= -0.42501 Eigenvalues (hartree) for nkpt=1496 k points: kpt# 1, nband= 36, wtk= 0.00073, kpt= -0.0312 -0.0625 0.0000 (reduced coord) -0.39125 -0.36185 -0.36164 -0.36163 -0.31752 -0.31749 -0.31738 -0.31462 -0.31426 -0.31423 -0.30780 -0.30776 -0.30699 -0.30694 -0.30693 -0.30685 -0.30683 -0.30679 -0.30467 -0.30463 -0.30451 -0.24278 -0.24112 -0.24058 -0.03636 -0.03588 -0.03453 0.08465 0.08701 0.08723 0.08856 0.08867 0.08876 0.17476 0.18189 0.18266 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.79660638688772E+02 Hartree energy = 8.83746774869893E+01 XC energy = -9.61106331947398E+01 Ewald energy = -2.30892748242937E+02 PspCore energy = 1.35044001086223E+01 Loc. psp. energy= -2.44762937311776E+02 NL psp energy= -1.57158680669536E+02 Electric energy = 5.13024418665397E-03 Kohn-Sham energy= -3.47385283134605E+02 >>>>>>>>> Etotal= -3.47380152890418E+02 Other information on the energy : Total energy(eV)= -9.45269468564667E+03 ; Band energy (Ha)= -1.3251789814E+01 -------------------------------------------------------------------------------- Constant unreduced E calculation - final values: (a. u.) E: 2.000000000E-04 2.000000000E-04 2.000000000E-04 P: -1.341528621E-02 -1.341528621E-02 -1.341528621E-02 ebar: 1.721517763E-03 1.721517763E-03 1.721517763E-03 pbar: -1.451079875E+00 -1.451079875E+00 -1.451079875E+00 e: 1.179188287E-03 1.179188287E-03 1.179188287E-03 p: -9.939464055E-01 -9.939464055E-01 -9.939464055E-01 (S.I.), that is V/m for E, and C/m^2 for P - E: 1.028441264E+08 1.028441264E+08 1.028441264E+08 P: -7.675524005E-01 -7.675524005E-01 -7.675524005E-01 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.75 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07878621E-03 sigma(3 2)= -3.31133991E-06 sigma(2 2)= 2.07878621E-03 sigma(3 1)= -3.31133991E-06 sigma(3 3)= 2.07878621E-03 sigma(2 1)= -3.31133991E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.1160E+01 GPa] - sigma(1 1)= 6.11599915E+01 sigma(3 2)= -9.74229672E-02 - sigma(2 2)= 6.11599915E+01 sigma(3 1)= -9.74229672E-02 - sigma(3 3)= 6.11599915E+01 sigma(2 1)= -9.74229672E-02 ================================================================================ == DATASET 31 ================================================================== - nproc = 187 mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. 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)= 8.6075888 0.0000000 0.0000000 G(1)= 0.1161766 0.0000000 0.0000000 R(2)= 0.0000000 8.6075888 0.0000000 G(2)= 0.0000000 0.1161766 0.0000000 R(3)= 0.0000000 0.0000000 8.6075888 G(3)= 0.0000000 0.0000000 0.1161766 Unit cell volume ucvol= 6.3774129E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45 ecut(hartree)= 29.399 => boxcut(ratio)= 2.09429 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file out_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 4855.635 4855.622 initberry: for direction 1, nkstr = 16, nstr = 1024 initberry: for direction 2, nkstr = 16, nstr = 1024 initberry: for direction 3, nkstr = 16, nstr = 1024 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.37 eV. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -347.38265410078 -3.474E+02 1.609E-03 4.215E-02 ETOT 2 -347.38270980175 -5.570E-05 2.933E-05 2.509E-02 ETOT 3 -347.38272052175 -1.072E-05 4.330E-06 1.216E-03 ETOT 4 -347.38272112084 -5.991E-07 1.522E-06 5.230E-05 ETOT 5 -347.38272115672 -3.588E-08 1.135E-06 2.743E-06 ETOT 6 -347.38272116016 -3.439E-09 1.127E-06 8.709E-08 ETOT 7 -347.38272116077 -6.092E-10 1.127E-06 3.867E-09 ETOT 8 -347.38272116091 -1.377E-10 1.126E-06 2.558E-10 ETOT 9 -347.38272116094 -3.342E-11 1.126E-06 1.821E-11 ETOT 10 -347.38272116095 -6.594E-12 1.125E-06 1.571E-11 ETOT 11 -347.38272116095 -2.785E-12 1.125E-06 1.862E-12 ETOT 12 -347.38272116095 -2.842E-13 1.125E-06 5.720E-13 ETOT 13 -347.38272116095 -1.705E-13 1.125E-06 1.364E-13 At SCF step 13, etot is converged : for the second time, diff in etot= 1.705E-13 < toldfe= 1.000E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.06250 0.00000 0.00000 (in reduced coordinates) 0.00726 0.00000 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -3.028849066E-03 Ionic phase -1.000000000E+00 Total phase -1.003028849E+00 Remapping in [-1,1] 9.969711509E-01 Polarization 1.345611117E-02 (a.u. of charge)/bohr^2 Polarization 7.698881910E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.06250 0.00000 (in reduced coordinates) 0.00000 0.00726 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -3.028849083E-03 Ionic phase -1.000000000E+00 Total phase -1.003028849E+00 Remapping in [-1,1] 9.969711509E-01 Polarization 1.345611117E-02 (a.u. of charge)/bohr^2 Polarization 7.698881910E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.06250 (in reduced coordinates) 0.00000 0.00000 0.00726 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -3.028849114E-03 Ionic phase -1.000000000E+00 Total phase -1.003028849E+00 Remapping in [-1,1] 9.969711509E-01 Polarization 1.345611117E-02 (a.u. of charge)/bohr^2 Polarization 7.698881910E-01 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: -0.408803502E-04 -0.408803504E-04 -0.408803508E-04 Ionic: -0.134969915E-01 -0.134969915E-01 -0.134969915E-01 Total: 0.134561112E-01 0.134561112E-01 0.134561112E-01 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: -0.233895948E-02 -0.233895950E-02 -0.233895952E-02 Ionic: -0.772227151E+00 -0.772227151E+00 -0.772227151E+00 Total: 0.769888191E+00 0.769888191E+00 0.769888191E+00 Stress tensor under a constant electric field: Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -3.16628699E-11 Maxstr(3 2)= 6.33257398E-11 Maxstr(2 2)= -3.16628699E-11 Maxstr(3 1)= 6.33257398E-11 Maxstr(3 3)= -3.16628699E-11 Maxstr(2 1)= 6.33257398E-11 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07881876E-03 sigma(3 2)= 1.65579825E-06 sigma(2 2)= 2.07881876E-03 sigma(3 1)= 1.65579825E-06 sigma(3 3)= 2.07881876E-03 sigma(2 1)= 1.65579825E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.87247948 2 2.00000 10.86726658 3 2.00000 10.86726658 4 2.00000 10.86726658 5 2.00000 5.20528232 6 2.00000 5.20528232 7 2.00000 5.20528232 8 2.00000 5.20528311 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1361E-08; max= 1.1251E-06 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 rms dE/dt= 2.3262E-03; max dE/dt= 2.3262E-03; dE/dt below (all hartree) 1 0.002326156009 0.002326156009 0.002326156009 2 0.002326156009 0.002326156009 0.002326156009 3 0.002326156009 0.002326156009 0.002326156009 4 0.002326156009 0.002326156009 0.002326156009 5 -0.002326151484 -0.002326151484 -0.002326151484 6 -0.002326151484 -0.002326151484 -0.002326151484 7 -0.002326151484 -0.002326151484 -0.002326151484 8 -0.002326151484 -0.002326151484 -0.002326151484 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 2.27746991058860 2.27746991058860 3 2.27746991058860 0.00000000000000 2.27746991058860 4 2.27746991058860 2.27746991058860 0.00000000000000 5 1.13873495529430 1.13873495529430 3.41620486588289 6 1.13873495529430 3.41620486588289 1.13873495529430 7 3.41620486588289 1.13873495529430 1.13873495529430 8 3.41620486588289 3.41620486588289 3.41620486588289 cartesian forces (hartree/bohr) at end: 1 -0.00027024452454 -0.00027024452454 -0.00027024452454 2 -0.00027024452454 -0.00027024452454 -0.00027024452454 3 -0.00027024452454 -0.00027024452454 -0.00027024452454 4 -0.00027024452454 -0.00027024452454 -0.00027024452454 5 0.00027024452454 0.00027024452454 0.00027024452454 6 0.00027024452454 0.00027024452454 0.00027024452454 7 0.00027024452454 0.00027024452454 0.00027024452454 8 0.00027024452454 0.00027024452454 0.00027024452454 frms,max,avg= 2.7024452E-04 2.7024452E-04 -2.628E-10 -2.628E-10 -2.628E-10 h/b cartesian forces (eV/Angstrom) at end: 1 -0.01389653101804 -0.01389653101804 -0.01389653101804 2 -0.01389653101804 -0.01389653101804 -0.01389653101804 3 -0.01389653101804 -0.01389653101804 -0.01389653101804 4 -0.01389653101804 -0.01389653101804 -0.01389653101804 5 0.01389653101804 0.01389653101804 0.01389653101804 6 0.01389653101804 0.01389653101804 0.01389653101804 7 0.01389653101804 0.01389653101804 0.01389653101804 8 0.01389653101804 0.01389653101804 0.01389653101804 frms,max,avg= 1.3896531E-02 1.3896531E-02 -1.351E-08 -1.351E-08 -1.351E-08 e/A length scales= 8.607588813800 8.607588813800 8.607588813800 bohr = 4.554939821177 4.554939821177 4.554939821177 angstroms prteigrs : about to open file out_DS31_EIG Fermi (or HOMO) energy (hartree) = 0.18303 Average Vxc (hartree)= -0.42501 Eigenvalues (hartree) for nkpt=1496 k points: kpt# 1, nband= 36, wtk= 0.00073, kpt= -0.0312 -0.0625 0.0000 (reduced coord) -0.39125 -0.36184 -0.36164 -0.36163 -0.31753 -0.31749 -0.31736 -0.31462 -0.31426 -0.31423 -0.30780 -0.30776 -0.30700 -0.30694 -0.30693 -0.30684 -0.30683 -0.30679 -0.30467 -0.30463 -0.30451 -0.24278 -0.24112 -0.24058 -0.03636 -0.03588 -0.03452 0.08464 0.08701 0.08723 0.08856 0.08867 0.08876 0.17474 0.18187 0.18268 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.79660706631101E+02 Hartree energy = 8.83747066406460E+01 XC energy = -9.61106416769916E+01 Ewald energy = -2.30892748242937E+02 PspCore energy = 1.35044001086223E+01 Loc. psp. energy= -2.44762975480095E+02 NL psp energy= -1.57158742835369E+02 Electric energy = 2.57369407028933E-03 Kohn-Sham energy= -3.47385294855023E+02 >>>>>>>>> Etotal= -3.47382721160952E+02 Other information on the energy : Total energy(eV)= -9.45276457184202E+03 ; Band energy (Ha)= -1.3251774027E+01 -------------------------------------------------------------------------------- Constant unreduced E calculation - final values: (a. u.) E: -1.000000000E-04 -1.000000000E-04 -1.000000000E-04 P: 1.345611117E-02 1.345611117E-02 1.345611117E-02 ebar: -8.607588814E-04 -8.607588814E-04 -8.607588814E-04 pbar: 1.455495754E+00 1.455495754E+00 1.455495754E+00 e: -5.895941435E-04 -5.895941435E-04 -5.895941435E-04 p: 9.969711509E-01 9.969711509E-01 9.969711509E-01 (S.I.), that is V/m for E, and C/m^2 for P - E: -5.142206319E+07 -5.142206319E+07 -5.142206319E+07 P: 7.698881910E-01 7.698881910E-01 7.698881910E-01 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.37 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07881876E-03 sigma(3 2)= 1.65579825E-06 sigma(2 2)= 2.07881876E-03 sigma(3 1)= 1.65579825E-06 sigma(3 3)= 2.07881876E-03 sigma(2 1)= 1.65579825E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.1161E+01 GPa] - sigma(1 1)= 6.11609493E+01 sigma(3 2)= 4.87152581E-02 - sigma(2 2)= 6.11609493E+01 sigma(3 1)= 4.87152581E-02 - sigma(3 3)= 6.11609493E+01 sigma(2 1)= 4.87152581E-02 ================================================================================ == DATASET 32 ================================================================== - nproc = 187 mkfilename : getwfk/=0, take file _WFK from output of DATASET 31. 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)= 8.6075888 0.0000000 0.0000000 G(1)= 0.1161766 0.0000000 0.0000000 R(2)= 0.0000000 8.6075888 0.0000000 G(2)= 0.0000000 0.1161766 0.0000000 R(3)= 0.0000000 0.0000000 8.6075888 G(3)= 0.0000000 0.0000000 0.1161766 Unit cell volume ucvol= 6.3774129E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45 ecut(hartree)= 29.399 => boxcut(ratio)= 2.09429 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file out_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 4855.635 4855.622 initberry: for direction 1, nkstr = 16, nstr = 1024 initberry: for direction 2, nkstr = 16, nstr = 1024 initberry: for direction 3, nkstr = 16, nstr = 1024 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.75 eV. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -347.38015284170 -3.474E+02 4.681E-06 2.175E-04 ETOT 2 -347.38015289497 -5.327E-08 4.520E-06 1.704E-05 ETOT 3 -347.38015290258 -7.609E-09 4.542E-06 2.575E-06 ETOT 4 -347.38015290383 -1.255E-09 4.544E-06 1.180E-08 ETOT 5 -347.38015290383 -1.421E-12 4.545E-06 4.831E-09 ETOT 6 -347.38015290383 -2.728E-12 4.546E-06 5.365E-10 ETOT 7 -347.38015290384 -2.899E-12 4.547E-06 5.396E-12 ETOT 8 -347.38015290383 3.240E-12 4.547E-06 1.645E-12 ETOT 9 -347.38015290383 1.251E-12 4.547E-06 5.557E-13 ETOT 10 -347.38015290384 -3.240E-12 4.547E-06 9.985E-14 ETOT 11 -347.38015290383 1.535E-12 4.547E-06 4.992E-14 ETOT 12 -347.38015290384 -1.819E-12 4.547E-06 7.183E-15 ETOT 13 -347.38015290384 -1.080E-12 4.547E-06 5.338E-15 ETOT 14 -347.38015290384 9.663E-13 4.547E-06 2.333E-16 ETOT 15 -347.38015290383 1.705E-12 4.547E-06 5.906E-16 ETOT 16 -347.38015290384 -2.842E-12 4.547E-06 5.593E-17 ETOT 17 -347.38015290383 2.501E-12 4.547E-06 1.712E-16 ETOT 18 -347.38015290384 -3.411E-13 4.547E-06 6.857E-17 ETOT 19 -347.38015290383 1.137E-13 4.547E-06 1.536E-16 At SCF step 19, etot is converged : for the second time, diff in etot= 1.137E-13 < toldfe= 1.000E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.06250 0.00000 0.00000 (in reduced coordinates) 0.00726 0.00000 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -6.061392573E-03 Ionic phase -1.000000000E+00 Total phase -1.006061393E+00 Remapping in [-1,1] 9.939386074E-01 Polarization 1.341518096E-02 (a.u. of charge)/bohr^2 Polarization 7.675463786E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.06250 0.00000 (in reduced coordinates) 0.00000 0.00726 0.00000 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -6.061392573E-03 Ionic phase -1.000000000E+00 Total phase -1.006061393E+00 Remapping in [-1,1] 9.939386074E-01 Polarization 1.341518096E-02 (a.u. of charge)/bohr^2 Polarization 7.675463786E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.06250 (in reduced coordinates) 0.00000 0.00000 0.00726 (in cartesian coordinates - atomic units) Number of strings: 1024 Number of k points in string: 16 Summary of the results Electronic Berry phase -6.061392573E-03 Ionic phase -1.000000000E+00 Total phase -1.006061393E+00 Remapping in [-1,1] 9.939386074E-01 Polarization 1.341518096E-02 (a.u. of charge)/bohr^2 Polarization 7.675463786E-01 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: -0.818105642E-04 -0.818105642E-04 -0.818105642E-04 Ionic: -0.134969915E-01 -0.134969915E-01 -0.134969915E-01 Total: 0.134151810E-01 0.134151810E-01 0.134151810E-01 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: -0.468077191E-02 -0.468077191E-02 -0.468077191E-02 Ionic: -0.772227151E+00 -0.772227151E+00 -0.772227151E+00 Total: 0.767546379E+00 0.767546379E+00 0.767546379E+00 Stress tensor under a constant electric field: Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -1.26651480E-10 Maxstr(3 2)= 2.53302959E-10 Maxstr(2 2)= -1.26651480E-10 Maxstr(3 1)= 2.53302959E-10 Maxstr(3 3)= -1.26651480E-10 Maxstr(2 1)= 2.53302959E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07878652E-03 sigma(3 2)= 3.31167841E-06 sigma(2 2)= 2.07878652E-03 sigma(3 1)= 3.31167841E-06 sigma(3 3)= 2.07878652E-03 sigma(2 1)= 3.31167841E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.87248087 2 2.00000 10.86726794 3 2.00000 10.86726794 4 2.00000 10.86726794 5 2.00000 5.20527529 6 2.00000 5.20527529 7 2.00000 5.20527529 8 2.00000 5.20527687 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.5469E-08; max= 4.5473E-06 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 rms dE/dt= 4.6505E-03; max dE/dt= 4.6505E-03; dE/dt below (all hartree) 1 0.004650523996 0.004650523996 0.004650523996 2 0.004650523996 0.004650523996 0.004650523996 3 0.004650523996 0.004650523996 0.004650523996 4 0.004650523996 0.004650523996 0.004650523996 5 -0.004650526657 -0.004650526657 -0.004650526657 6 -0.004650526657 -0.004650526657 -0.004650526657 7 -0.004650526657 -0.004650526657 -0.004650526657 8 -0.004650526657 -0.004650526657 -0.004650526657 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 2.27746991058860 2.27746991058860 3 2.27746991058860 0.00000000000000 2.27746991058860 4 2.27746991058860 2.27746991058860 0.00000000000000 5 1.13873495529430 1.13873495529430 3.41620486588289 6 1.13873495529430 3.41620486588289 1.13873495529430 7 3.41620486588289 1.13873495529430 1.13873495529430 8 3.41620486588289 3.41620486588289 3.41620486588289 cartesian forces (hartree/bohr) at end: 1 -0.00054028200317 -0.00054028200317 -0.00054028200317 2 -0.00054028200317 -0.00054028200317 -0.00054028200317 3 -0.00054028200317 -0.00054028200317 -0.00054028200317 4 -0.00054028200317 -0.00054028200317 -0.00054028200317 5 0.00054028200317 0.00054028200317 0.00054028200317 6 0.00054028200317 0.00054028200317 0.00054028200317 7 0.00054028200317 0.00054028200317 0.00054028200317 8 0.00054028200317 0.00054028200317 0.00054028200317 frms,max,avg= 5.4028200E-04 5.4028200E-04 1.546E-10 1.546E-10 1.546E-10 h/b cartesian forces (eV/Angstrom) at end: 1 -0.02778241530841 -0.02778241530841 -0.02778241530841 2 -0.02778241530841 -0.02778241530841 -0.02778241530841 3 -0.02778241530841 -0.02778241530841 -0.02778241530841 4 -0.02778241530841 -0.02778241530841 -0.02778241530841 5 0.02778241530841 0.02778241530841 0.02778241530841 6 0.02778241530841 0.02778241530841 0.02778241530841 7 0.02778241530841 0.02778241530841 0.02778241530841 8 0.02778241530841 0.02778241530841 0.02778241530841 frms,max,avg= 2.7782415E-02 2.7782415E-02 7.949E-09 7.949E-09 7.949E-09 e/A length scales= 8.607588813800 8.607588813800 8.607588813800 bohr = 4.554939821177 4.554939821177 4.554939821177 angstroms prteigrs : about to open file out_DS32_EIG Fermi (or HOMO) energy (hartree) = 0.18306 Average Vxc (hartree)= -0.42501 Eigenvalues (hartree) for nkpt=1496 k points: kpt# 1, nband= 36, wtk= 0.00073, kpt= -0.0312 -0.0625 0.0000 (reduced coord) -0.39125 -0.36185 -0.36164 -0.36163 -0.31754 -0.31749 -0.31736 -0.31462 -0.31426 -0.31423 -0.30780 -0.30775 -0.30701 -0.30694 -0.30693 -0.30683 -0.30683 -0.30679 -0.30467 -0.30463 -0.30451 -0.24278 -0.24112 -0.24058 -0.03636 -0.03588 -0.03452 0.08464 0.08701 0.08723 0.08857 0.08867 0.08876 0.17475 0.18189 0.18268 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.79660638115856E+02 Hartree energy = 8.83746774577478E+01 XC energy = -9.61106331592827E+01 Ewald energy = -2.30892748242937E+02 PspCore energy = 1.35044001086223E+01 Loc. psp. energy= -2.44762937273028E+02 NL psp energy= -1.57158680114727E+02 Electric energy = 5.13020391296509E-03 Kohn-Sham energy= -3.47385283107748E+02 >>>>>>>>> Etotal= -3.47380152903835E+02 Other information on the energy : Total energy(eV)= -9.45269468601175E+03 ; Band energy (Ha)= -1.3251789477E+01 -------------------------------------------------------------------------------- Constant unreduced E calculation - final values: (a. u.) E: -2.000000000E-04 -2.000000000E-04 -2.000000000E-04 P: 1.341518096E-02 1.341518096E-02 1.341518096E-02 ebar: -1.721517763E-03 -1.721517763E-03 -1.721517763E-03 pbar: 1.451068491E+00 1.451068491E+00 1.451068491E+00 e: -1.179188287E-03 -1.179188287E-03 -1.179188287E-03 p: 9.939386074E-01 9.939386074E-01 9.939386074E-01 (S.I.), that is V/m for E, and C/m^2 for P - E: -1.028441264E+08 -1.028441264E+08 -1.028441264E+08 P: 7.675463786E-01 7.675463786E-01 7.675463786E-01 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 0.75 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.07878652E-03 sigma(3 2)= 3.31167841E-06 sigma(2 2)= 2.07878652E-03 sigma(3 1)= 3.31167841E-06 sigma(3 3)= 2.07878652E-03 sigma(2 1)= 3.31167841E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.1160E+01 GPa] - sigma(1 1)= 6.11600007E+01 sigma(3 2)= 9.74329262E-02 - sigma(2 2)= 6.11600007E+01 sigma(3 1)= 9.74329262E-02 - sigma(3 3)= 6.11600007E+01 sigma(2 1)= 9.74329262E-02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 8.6075888138E+00 8.6075888138E+00 8.6075888138E+00 Bohr amu 6.97230000E+01 1.40067400E+01 berryopt11 -1 berryopt21 4 berryopt22 4 berryopt31 4 berryopt32 4 chksymbreak 0 ecut 2.93994603E+01 Hartree efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00 efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04 efield22 2.00000000E-04 2.00000000E-04 2.00000000E-04 efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04 efield32 -2.00000000E-04 -2.00000000E-04 -2.00000000E-04 etotal11 -3.4738529877E+02 etotal21 -3.4738272116E+02 etotal22 -3.4738015289E+02 etotal31 -3.4738272116E+02 etotal32 -3.4738015290E+02 fcart11 -8.2004468629E-24 8.5083869133E-31 -7.6372617455E-32 -8.2004454882E-24 -1.1902195101E-30 -1.0539421209E-30 -8.2004486615E-24 1.8436827182E-30 5.3460832218E-31 -8.2004467865E-24 2.8568132217E-31 1.8787663894E-30 4.1002236378E-23 -4.4749580540E-31 -3.2076499331E-31 4.1002236378E-23 -4.4749580540E-31 -3.2076499331E-31 -2.4601342478E-23 -4.4749580540E-31 -3.2076499331E-31 -2.4601342478E-23 -4.4749580540E-31 -3.2076499331E-31 fcart21 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 -2.7045226039E-04 fcart22 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 -5.4111962247E-04 fcart31 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 -2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 2.7024452454E-04 fcart32 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 -5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 5.4028200317E-04 - fftalg 112 getwfk11 0 getwfk21 11 getwfk22 21 getwfk31 11 getwfk32 31 ixc 11 jdtset 11 21 22 31 32 kpt11 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -1.56250000E-01 -1.87500000E-01 0.00000000E+00 -1.25000000E-01 -1.87500000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 6.25000000E-02 -1.56250000E-01 -1.56250000E-01 3.12500000E-02 -1.25000000E-01 -1.56250000E-01 6.25000000E-02 -9.37500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -3.75000000E-01 0.00000000E+00 -6.25000000E-02 -3.43750000E-01 0.00000000E+00 -3.12500000E-02 -3.43750000E-01 3.12500000E-02 -9.37500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -3.12500000E-01 3.12500000E-02 -1.25000000E-01 -2.81250000E-01 0.00000000E+00 -9.37500000E-02 -2.81250000E-01 3.12500000E-02 -6.25000000E-02 -2.81250000E-01 6.25000000E-02 -1.56250000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -2.50000000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 6.25000000E-02 kpt21 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 kpt22 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 kpt31 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 kpt32 -3.12500000E-02 -6.25000000E-02 0.00000000E+00 -3.12500000E-02 -3.12500000E-02 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -9.37500000E-02 0.00000000E+00 -3.12500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -6.25000000E-02 3.12500000E-02 -3.12500000E-02 -6.25000000E-02 6.25000000E-02 -3.12500000E-02 -3.12500000E-02 9.37500000E-02 -3.12500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.56250000E-01 0.00000000E+00 -3.12500000E-02 -1.56250000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -1.25000000E-01 3.12500000E-02 -3.12500000E-02 -1.25000000E-01 6.25000000E-02 -9.37500000E-02 -9.37500000E-02 3.12500000E-02 -6.25000000E-02 -9.37500000E-02 6.25000000E-02 -3.12500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -6.25000000E-02 9.37500000E-02 -3.12500000E-02 -6.25000000E-02 1.25000000E-01 -3.12500000E-02 -3.12500000E-02 1.56250000E-01 -3.12500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.18750000E-01 0.00000000E+00 -3.12500000E-02 -2.18750000E-01 3.12500000E-02 -9.37500000E-02 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 3.12500000E-02 -3.12500000E-02 -1.87500000E-01 6.25000000E-02 -1.25000000E-01 -1.56250000E-01 0.00000000E+00 -9.37500000E-02 -1.56250000E-01 3.12500000E-02 -6.25000000E-02 -1.56250000E-01 6.25000000E-02 -3.12500000E-02 -1.56250000E-01 9.37500000E-02 -1.25000000E-01 -1.25000000E-01 3.12500000E-02 -9.37500000E-02 -1.25000000E-01 6.25000000E-02 -6.25000000E-02 -1.25000000E-01 9.37500000E-02 -3.12500000E-02 -1.25000000E-01 1.25000000E-01 -9.37500000E-02 -9.37500000E-02 9.37500000E-02 -6.25000000E-02 -9.37500000E-02 1.25000000E-01 -3.12500000E-02 -9.37500000E-02 1.56250000E-01 -6.25000000E-02 -6.25000000E-02 1.56250000E-01 -3.12500000E-02 -6.25000000E-02 1.87500000E-01 -3.12500000E-02 -3.12500000E-02 2.18750000E-01 -3.12500000E-02 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -2.81250000E-01 0.00000000E+00 -3.12500000E-02 -2.81250000E-01 3.12500000E-02 -9.37500000E-02 -2.50000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 3.12500000E-02 -3.12500000E-02 -2.50000000E-01 6.25000000E-02 -1.25000000E-01 -2.18750000E-01 0.00000000E+00 -9.37500000E-02 -2.18750000E-01 3.12500000E-02 -6.25000000E-02 -2.18750000E-01 6.25000000E-02 -3.12500000E-02 -2.18750000E-01 9.37500000E-02 outvar_i_n : Printing only first 50 k-points. kptrlatt 16 -16 16 -16 16 16 -16 -16 16 kptrlen 2.38540498E+02 P mkmem11 3 P mkmem21 8 P mkmem22 8 P mkmem31 8 P mkmem32 8 natom 8 nband11 36 nband21 36 nband22 36 nband31 36 nband32 36 ndtset 5 ngfft 45 45 45 nkpt11 480 nkpt21 1496 nkpt22 1496 nkpt31 1496 nkpt32 1496 nstep 100 nsym11 96 nsym21 24 nsym22 24 nsym31 24 nsym32 24 ntypat 2 occ11 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 occ21 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 occ22 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 occ31 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 occ32 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 rfdir11 1 1 1 rfdir21 0 0 0 rfdir22 0 0 0 rfdir31 0 0 0 rfdir32 0 0 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 strten11 2.0788296138E-03 2.0788296138E-03 2.0788296138E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 2.0788188910E-03 2.0788188910E-03 2.0788188910E-03 -1.6557115677E-06 -1.6557115677E-06 -1.6557115677E-06 strten22 2.0787862070E-03 2.0787862070E-03 2.0787862070E-03 -3.3113399072E-06 -3.3113399072E-06 -3.3113399072E-06 strten31 2.0788187632E-03 2.0788187632E-03 2.0788187632E-03 1.6557982457E-06 1.6557982457E-06 1.6557982457E-06 strten32 2.0787865208E-03 2.0787865208E-03 2.0787865208E-03 3.3116784087E-06 3.3116784087E-06 3.3116784087E-06 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel11 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 symrel32 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 toldfe 1.00000000E-12 Hartree typat 1 1 1 1 2 2 2 2 wtk11 0.00146 0.00049 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00293 0.00146 0.00146 0.00293 0.00049 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00293 0.00146 0.00146 0.00293 0.00293 0.00146 0.00293 0.00146 0.00146 0.00146 0.00146 0.00146 0.00146 0.00293 0.00146 0.00293 0.00146 0.00146 0.00293 0.00293 wtk21 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 wtk22 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 wtk31 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 wtk32 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00073 0.00037 0.00073 0.00073 0.00037 0.00073 0.00037 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 0.00073 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2774699106E+00 2.2774699106E+00 2.2774699106E+00 0.0000000000E+00 2.2774699106E+00 2.2774699106E+00 2.2774699106E+00 0.0000000000E+00 1.1387349553E+00 1.1387349553E+00 3.4162048659E+00 1.1387349553E+00 3.4162048659E+00 1.1387349553E+00 3.4162048659E+00 1.1387349553E+00 1.1387349553E+00 3.4162048659E+00 3.4162048659E+00 3.4162048659E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.3037944069E+00 4.3037944069E+00 4.3037944069E+00 0.0000000000E+00 4.3037944069E+00 4.3037944069E+00 4.3037944069E+00 0.0000000000E+00 2.1518972034E+00 2.1518972034E+00 6.4556916104E+00 2.1518972034E+00 6.4556916104E+00 2.1518972034E+00 6.4556916104E+00 2.1518972034E+00 2.1518972034E+00 6.4556916104E+00 6.4556916104E+00 6.4556916104E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 znucl 31.00000 7.00000 ================================================================================ - 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://www.abinit.org/about/?text=acknowledgments. - - [1] 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.Xue, 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/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - - [2] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - - [3] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third 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/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - - [4] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - - And optionally: - - [5] First-principles computation of material properties : the ABINIT software project. - X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, - M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. - Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 - Comment : the original paper describing the ABINIT project. - - Proc. 0 individual time (sec): cpu= 15125.4 wall= 15163.5 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 8 COMMENTs to log file. +Overall time at end (sec) : cpu= 2819660.5 wall= 2835563.7