.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t23.in - output file -> t23.out - root for input files -> t23i - root for output files -> t23o DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 24 mkmem = 1 mpssoang= 1 mpw = 376 mqgrid = 3001 natom = 2 nfft = 13824 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 3.256 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 24 mkmem = 1 mpssoang= 1 mpw = 376 mqgrid = 3001 natom = 1 nfft = 13824 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 4.625 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.213 Mbytes. ================================================================================ DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 22 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 8.692 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 Mbytes. ================================================================================ DATASET 31 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 36 mkmem = 1 mpssoang= 1 mpw = 1277 mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 10.104 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ DATASET 32 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 36 mkmem = 1 mpssoang= 1 mpw = 1277 mqgrid = 3001 natom = 1 nfft = 46656 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 14.742 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.714 Mbytes. ================================================================================ DATASET 41 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 41. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 40 mkmem = 1 mpssoang= 1 mpw = 2070 mqgrid = 3001 natom = 2 nfft = 64000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 13.818 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ DATASET 42 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 42. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 40 mkmem = 1 mpssoang= 1 mpw = 2070 mqgrid = 3001 natom = 1 nfft = 64000 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 20.188 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.979 Mbytes. ================================================================================ DATASET 51 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 51. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 48 mkmem = 1 mpssoang= 1 mpw = 3094 mqgrid = 3001 natom = 2 nfft = 110592 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 23.433 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ DATASET 52 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 52. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 48 mkmem = 1 mpssoang= 1 mpw = 3094 mqgrid = 3001 natom = 1 nfft = 110592 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 34.439 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.096 Mbytes ; DEN or POT disk file : 1.690 Mbytes. ================================================================================ DATASET 61 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 61. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 54 mkmem = 1 mpssoang= 1 mpw = 4415 mqgrid = 3001 natom = 2 nfft = 157464 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 33.192 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.069 Mbytes ; DEN or POT disk file : 1.203 Mbytes. ================================================================================ DATASET 62 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 62. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 54 mkmem = 1 mpssoang= 1 mpw = 4415 mqgrid = 3001 natom = 1 nfft = 157464 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 48.867 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.137 Mbytes ; DEN or POT disk file : 2.405 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell11 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell12 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell22 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell31 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell32 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell41 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell42 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell51 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell52 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell61 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr acell62 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree ionmov11 3 ionmov12 0 ionmov21 3 ionmov22 0 ionmov31 3 ionmov32 0 ionmov41 3 ionmov42 0 ionmov51 3 ionmov52 0 ionmov61 3 ionmov62 0 istwfk 2 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 P mkmem 1 natom11 2 natom12 1 natom21 2 natom22 1 natom31 2 natom32 1 natom41 2 natom42 1 natom51 2 natom52 1 natom61 2 natom62 1 nband11 1 nband12 1 1 nband21 1 nband22 1 1 nband31 1 nband32 1 1 nband41 1 nband42 1 1 nband51 1 nband52 1 1 nband61 1 nband62 1 1 ndtset 12 ngfft11 24 24 24 ngfft12 24 24 24 ngfft21 30 30 30 ngfft22 30 30 30 ngfft31 36 36 36 ngfft32 36 36 36 ngfft41 40 40 40 ngfft42 40 40 40 ngfft51 48 48 48 ngfft52 48 48 48 ngfft61 54 54 54 ngfft62 54 54 54 nkpt 1 nspden11 1 nspden12 2 nspden21 1 nspden22 2 nspden31 1 nspden32 2 nspden41 1 nspden42 2 nspden51 1 nspden52 2 nspden61 1 nspden62 2 nsppol11 1 nsppol12 2 nsppol21 1 nsppol22 2 nsppol31 1 nsppol32 2 nsppol41 1 nsppol42 2 nsppol51 1 nsppol52 2 nsppol61 1 nsppol62 2 nstep 10 nsym11 16 nsym12 48 nsym21 16 nsym22 48 nsym31 16 nsym32 48 nsym41 16 nsym42 48 nsym51 16 nsym52 48 nsym61 16 nsym62 48 ntime11 10 ntime12 0 ntime21 10 ntime22 0 ntime31 10 ntime32 0 ntime41 10 ntime42 0 ntime51 10 ntime52 0 ntime61 10 ntime62 0 ntypat 1 occ11 2.000000 occ12 1.000000 0.000000 occ21 2.000000 occ22 1.000000 0.000000 occ31 2.000000 occ32 1.000000 0.000000 occ41 2.000000 occ42 1.000000 0.000000 occ51 2.000000 occ52 1.000000 0.000000 occ61 2.000000 occ62 1.000000 0.000000 occopt11 1 occopt12 2 occopt21 1 occopt22 2 occopt31 1 occopt32 2 occopt41 1 occopt42 2 occopt51 1 occopt52 2 occopt61 1 occopt62 2 spgroup11 123 spgroup12 221 spgroup21 123 spgroup22 221 spgroup31 123 spgroup32 221 spgroup41 123 spgroup42 221 spgroup51 123 spgroup52 221 spgroup61 123 spgroup62 221 spinat12 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat22 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat32 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat42 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat52 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat62 0.00000000E+00 0.00000000E+00 1.00000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm42 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 symafm51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm52 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 symafm61 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm62 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 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 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 symrel12 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 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 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 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 -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 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 -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 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 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 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 -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 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 -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 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 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 symrel41 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 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0.0000000000E+00 0.0000000000E+00 5.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred51 -4.3750000000E-02 0.0000000000E+00 0.0000000000E+00 4.3750000000E-02 0.0000000000E+00 0.0000000000E+00 xred52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred61 -3.8888888889E-02 0.0000000000E+00 0.0000000000E+00 3.8888888889E-02 0.0000000000E+00 0.0000000000E+00 xred62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=12. 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. chkinp: Checking input parameters for consistency, jdtset=41. chkinp: Checking input parameters for consistency, jdtset=42. chkinp: Checking input parameters for consistency, jdtset=51. chkinp: Checking input parameters for consistency, jdtset=52. chkinp: Checking input parameters for consistency, jdtset=61. chkinp: Checking input parameters for consistency, jdtset=62. ================================================================================ == DATASET 11 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 5.1200000E+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= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 376 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 751.000 751.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1128216200896 -1.113E+00 2.577E-06 8.281E+00 3.451E-02 3.451E-02 ETOT 2 -1.1148275488605 -2.006E-03 4.389E-11 1.635E+00 9.600E-03 4.412E-02 ETOT 3 -1.1150910605809 -2.635E-04 1.267E-07 3.140E-01 5.169E-03 4.928E-02 ETOT 4 -1.1151133340837 -2.227E-05 2.813E-09 8.912E-02 5.719E-04 4.871E-02 ETOT 5 -1.1151211738600 -7.840E-06 2.566E-09 3.152E-04 4.519E-04 4.826E-02 ETOT 6 -1.1151211977171 -2.386E-08 9.536E-12 2.679E-05 2.929E-05 4.829E-02 ETOT 7 -1.1151211985712 -8.540E-10 4.707E-12 1.317E-06 7.793E-06 4.828E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 7.793E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.56848272E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.13683353E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.13683353E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 4.82818E-02 2.78755E-02 (free atoms) -4.82818488790381E-02 0.00000000000000E+00 0.00000000000000E+00 4.82818488790381E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.11512119857117E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1181723246514 -1.118E+00 3.872E-10 7.366E-02 3.010E-02 1.818E-02 ETOT 2 -1.1182108125899 -3.849E-05 3.054E-13 3.079E-03 1.255E-03 1.692E-02 ETOT 3 -1.1182109518755 -1.393E-07 3.671E-10 2.927E-04 3.468E-04 1.727E-02 ETOT 4 -1.1182109638333 -1.196E-08 5.717E-11 3.925E-06 1.322E-04 1.740E-02 ETOT 5 -1.1182109639157 -8.239E-11 4.862E-14 1.120E-07 9.350E-06 1.739E-02 ETOT 6 -1.1182109639181 -2.436E-12 2.429E-15 3.168E-10 1.092E-06 1.739E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.092E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.45829129E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.14225792E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.14225792E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.48281848879038E-01 0.00000000000000E+00 0.00000000000000E+00 7.48281848879038E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.73934E-02 1.00421E-02 (free atoms) -1.73933526923869E-02 0.00000000000000E+00 0.00000000000000E+00 1.73933526923869E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.11821096391811E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1187906296882 -1.119E+00 2.422E-10 4.158E-02 1.735E-02 4.620E-05 ETOT 2 -1.1188111980756 -2.057E-05 1.934E-13 1.307E-03 1.066E-03 1.020E-03 ETOT 3 -1.1188121846103 -9.865E-07 3.277E-10 1.920E-03 1.846E-04 8.354E-04 ETOT 4 -1.1188122561815 -7.157E-08 2.302E-10 5.836E-05 2.746E-04 5.608E-04 ETOT 5 -1.1188122587511 -2.570E-09 1.316E-11 2.355E-06 5.523E-05 5.056E-04 ETOT 6 -1.1188122587981 -4.691E-11 3.763E-14 1.691E-08 6.862E-06 5.124E-04 ETOT 7 -1.1188122587985 -4.112E-13 4.864E-16 3.145E-11 6.350E-07 5.131E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 6.350E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.56973434E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15417348E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.15417348E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.85473124973654E-01 0.00000000000000E+00 0.00000000000000E+00 7.85473124973654E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 5.13071E-04 2.96222E-04 (free atoms) 5.13071160911840E-04 0.00000000000000E+00 0.00000000000000E+00 -5.13071160911840E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.11881225879846E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1188128284115 -1.119E+00 2.501E-13 6.267E-05 4.817E-04 3.139E-05 ETOT 2 -1.1188128687300 -4.032E-08 3.418E-16 4.564E-06 6.090E-05 2.950E-05 ETOT 3 -1.1188128740908 -5.361E-09 1.884E-12 1.413E-06 1.551E-05 1.400E-05 ETOT 4 -1.1188128741751 -8.431E-11 2.358E-14 1.108E-08 1.150E-05 2.496E-06 At SCF step 4, forces are converged : for the second time, max diff in force= 1.150E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55096803E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15370293E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.15370293E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.84271208621495E-01 0.00000000000000E+00 0.00000000000000E+00 7.84271208621495E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.49628E-06 1.44123E-06 (free atoms) -2.49627973961903E-06 0.00000000000000E+00 0.00000000000000E+00 2.49627973961903E-06 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -1.11881287417511E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 2.4963E-06 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.3575E-14; max= 2.3575E-14 0.0000 0.0000 0.0000 1 2.35752E-14 kpt; spin; max resid(k); each band: 2.36E-14 reduced coordinates (array xred) for 2 atoms -0.098033901078 0.000000000000 0.000000000000 0.098033901078 0.000000000000 0.000000000000 rms dE/dt= 1.1530E-05; max dE/dt= 1.9970E-05; dE/dt below (all hartree) 1 0.000019970238 0.000000000000 0.000000000000 2 -0.000019970238 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.41501845068907 0.00000000000000 0.00000000000000 2 0.41501845068907 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000249627974 0.00000000000000 0.00000000000000 2 0.00000249627974 0.00000000000000 0.00000000000000 frms,max,avg= 1.4412278E-06 2.4962797E-06 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00012836385700 0.00000000000000 0.00000000000000 2 0.00012836385700 0.00000000000000 0.00000000000000 frms,max,avg= 7.4110907E-05 1.2836386E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417686400 4.233417686400 4.233417686400 angstroms Fermi (or HOMO) energy (hartree) = -0.36151 Average Vxc (hartree)= -0.12535 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36151 ,Min el dens= 2.6770E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4167 , next min= 2.6770E-05 el/bohr^3 at reduced coord. 0.5000 0.4167 0.5000 ,Max el dens= 2.1638E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.1596E-01 el/bohr^3 at reduced coord. 0.9583 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.77771523198339E-01 Hartree energy = 5.16129249657664E-01 XC energy = -5.94572183579368E-01 Ewald energy = -6.11464123322289E-02 PspCore energy = -3.75279717327907E-05 Loc. psp. energy= -1.85695752314778E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.11881287417511E+00 Other information on the energy : Total energy(eV)= -3.04444473027291E+01 ; Band energy (Ha)= -7.2301950837E-01 -------------------------------------------------------------------------------- rms coord change= 6.0818E-03 atom, delta coord (reduced): 1 -0.010533901078 0.000000000000 0.000000000000 2 0.010533901078 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55096803E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15370293E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.15370293E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.7839E+00 GPa] - sigma(1 1)= 4.56310489E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.39431076E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.39431076E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 5.1200000E+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= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 376 for ikpt= 1 P newkpt: treating 1 bands with npw= 376 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 751.000 751.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.48028197082029 -4.803E-01 1.023E-05 4.419E+00 0.000E+00 0.000E+00 ETOT 2 -0.48061050389364 -3.285E-04 4.865E-11 1.231E+00 0.000E+00 0.000E+00 ETOT 3 -0.48073978149338 -1.293E-04 8.860E-07 7.800E-03 0.000E+00 0.000E+00 ETOT 4 -0.48074137357882 -1.592E-06 4.715E-09 1.667E-03 0.000E+00 0.000E+00 ETOT 5 -0.48074163937905 -2.658E-07 3.089E-09 3.187E-04 0.000E+00 0.000E+00 ETOT 6 -0.48074164345157 -4.073E-09 6.903E-10 4.451E-05 0.000E+00 0.000E+00 At SCF step 6, etot is converged : for the second time, diff in etot= 4.073E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.40706300E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.40706300E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.40706300E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.4581E-10; max= 6.9028E-10 0.0000 0.0000 0.0000 1 1.34175E-12 kpt; spin; max resid(k); each band: 1.34E-12 0.0000 0.0000 0.0000 2 6.90276E-10 kpt; spin; max resid(k); each band: 6.90E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417686400 4.233417686400 4.233417686400 angstroms Fermi (or HOMO) energy (hartree) = -0.27785 Average Vxc (hartree)= -0.10560 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.27785 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.13524 ,Min el dens= 6.3776E-05 el/bohr^3 at reduced coord. 0.5000 0.4167 0.4167 , next min= 6.3776E-05 el/bohr^3 at reduced coord. 0.4167 0.5000 0.4167 ,Max el dens= 1.2964E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.1105E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9583 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0417 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9583 0.9583 0.9583 , next max= 1.0000E+00 at reduced coord. 0.9167 0.9583 0.9583 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.57954024836125E-01 Hartree energy = 1.04864246881993E-01 XC energy = -2.49177442621310E-01 Ewald energy = -1.77331092467539E-01 PspCore energy = -9.38199293319768E-06 Loc. psp. energy= -5.17041998087911E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.80741643451575E-01 Other information on the energy : Total energy(eV)= -1.30816457051227E+01 ; Band energy (Ha)= -2.7784761549E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.40706300E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.40706300E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.40706300E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1792E+00 GPa] - sigma(1 1)= 2.17923289E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.17923289E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.17923289E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1013590048942 -1.101E+00 2.790E-06 8.389E+00 2.480E-02 2.480E-02 ETOT 2 -1.1034112554203 -2.052E-03 2.690E-10 1.669E+00 8.375E-03 3.317E-02 ETOT 3 -1.1037070099332 -2.958E-04 1.459E-06 3.113E-01 4.846E-03 3.802E-02 ETOT 4 -1.1037182128810 -1.120E-05 1.272E-09 8.678E-02 2.641E-04 3.775E-02 ETOT 5 -1.1037224078938 -4.195E-06 1.213E-09 2.705E-04 3.651E-04 3.739E-02 ETOT 6 -1.1037224209826 -1.309E-08 5.193E-12 2.441E-05 1.970E-05 3.741E-02 ETOT 7 -1.1037224213208 -3.382E-10 1.104E-13 9.717E-07 3.704E-06 3.741E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.704E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64327899E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60092103E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60092103E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.74050E-02 2.15958E-02 (free atoms) -3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10372242132076E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1055395714619 -1.106E+00 2.496E-10 4.973E-02 2.480E-02 1.261E-02 ETOT 2 -1.1055525050172 -1.293E-05 2.187E-12 2.320E-03 3.458E-04 1.226E-02 ETOT 3 -1.1055525686503 -6.363E-08 1.312E-11 2.150E-04 2.100E-04 1.247E-02 ETOT 4 -1.1055525753659 -6.716E-09 4.784E-11 2.440E-06 1.022E-04 1.257E-02 ETOT 5 -1.1055525753991 -3.318E-11 2.427E-14 6.039E-08 6.970E-06 1.257E-02 ETOT 6 -1.1055525753998 -7.172E-13 8.343E-16 6.285E-11 1.023E-06 1.256E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.023E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.14761382E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.50016731E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.50016731E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.25648E-02 7.25429E-03 (free atoms) -1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10555257539981E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1058311989787 -1.106E+00 1.005E-10 1.884E-02 1.273E-02 1.647E-04 ETOT 2 -1.1058358781944 -4.679E-06 1.178E-12 3.378E-04 2.437E-04 4.084E-04 ETOT 3 -1.1058360396232 -1.614E-07 7.006E-10 7.570E-04 3.490E-05 3.735E-04 ETOT 4 -1.1058360622530 -2.263E-08 1.355E-10 2.025E-05 1.644E-04 2.090E-04 ETOT 5 -1.1058360629171 -6.641E-10 2.270E-13 9.990E-07 2.899E-05 1.801E-04 ETOT 6 -1.1058360629285 -1.138E-11 1.277E-14 6.697E-09 4.325E-06 1.844E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 4.325E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.84380E-04 1.06452E-04 (free atoms) 1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 -1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10583606292847E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.8438E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2770E-14; max= 1.2770E-14 0.0000 0.0000 0.0000 1 1.27702E-14 kpt; spin; max resid(k); each band: 1.28E-14 reduced coordinates (array xred) for 2 atoms -0.076091403149 0.000000000000 0.000000000000 0.076091403149 0.000000000000 0.000000000000 rms dE/dt= 1.0645E-03; max dE/dt= 1.8438E-03; dE/dt below (all hartree) 1 -0.001843801104 0.000000000000 0.000000000000 2 0.001843801104 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.40265836484392 0.00000000000000 0.00000000000000 2 0.40265836484392 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00018438011045 0.00000000000000 0.00000000000000 2 -0.00018438011045 0.00000000000000 0.00000000000000 frms,max,avg= 1.0645191E-04 1.8438011E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00948120587414 0.00000000000000 0.00000000000000 2 -0.00948120587414 0.00000000000000 0.00000000000000 frms,max,avg= 5.4739768E-03 9.4812059E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.35518 Average Vxc (hartree)= -0.07655 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35518 ,Min el dens= 1.1512E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.1512E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.3390E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3151E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.49864371930618E-01 Hartree energy = 6.78515068350379E-01 XC energy = -6.16491499791782E-01 Ewald energy = 9.46630176138593E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.21236780671001E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10583606292847E+00 Other information on the energy : Total energy(eV)= -3.00913303023127E+01 ; Band energy (Ha)= -7.1035275526E-01 -------------------------------------------------------------------------------- rms coord change= 3.5169E-03 atom, delta coord (reduced): 1 -0.006091403149 0.000000000000 0.000000000000 2 0.006091403149 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0942E+00 GPa] - sigma(1 1)= 1.24767299E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.01739020E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.01739020E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46980757227247 -4.698E-01 5.815E-06 6.237E+00 0.000E+00 0.000E+00 ETOT 2 -0.47002217562573 -2.146E-04 7.280E-12 1.731E+00 0.000E+00 0.000E+00 ETOT 3 -0.47010476257137 -8.259E-05 6.664E-08 3.883E-03 0.000E+00 0.000E+00 ETOT 4 -0.47010522139976 -4.588E-07 4.459E-10 9.085E-04 0.000E+00 0.000E+00 ETOT 5 -0.47010531335678 -9.196E-08 2.722E-10 1.504E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 9.196E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1871E-10; max= 2.7224E-10 0.0000 0.0000 0.0000 1 1.65177E-10 kpt; spin; max resid(k); each band: 1.65E-10 0.0000 0.0000 0.0000 2 2.72237E-10 kpt; spin; max resid(k); each band: 2.72E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26424 Average Vxc (hartree)= -0.06897 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26424 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11118 ,Min el dens= 3.4468E-06 el/bohr^3 at reduced coord. 0.4667 0.4333 0.4333 , next min= 3.4468E-06 el/bohr^3 at reduced coord. 0.5333 0.4333 0.4333 ,Max el dens= 1.4054E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2020E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9667 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667 , next max= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.06727147543886E-01 Hartree energy = 1.47958957352929E-01 XC energy = -2.63321808934445E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.19599931764737E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.70105313356782E-01 Other information on the energy : Total energy(eV)= -1.27922164372444E+01 ; Band energy (Ha)= -2.6423746150E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.3065E-01 GPa] - sigma(1 1)= 5.30651541E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.30651541E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.30651541E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 31 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+03 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= 36 36 36 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 1277 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 2553.000 2553.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0998084182777 -1.100E+00 3.866E-06 9.708E+00 2.264E-02 2.264E-02 ETOT 2 -1.1018226233932 -2.014E-03 6.824E-11 2.352E+00 7.993E-03 3.064E-02 ETOT 3 -1.1021179434788 -2.953E-04 1.366E-07 7.316E-01 4.793E-03 3.543E-02 ETOT 4 -1.1021274576063 -9.514E-06 1.686E-09 1.964E-01 3.490E-04 3.508E-02 ETOT 5 -1.1021308148284 -3.357E-06 1.715E-09 1.963E-04 3.298E-04 3.475E-02 ETOT 6 -1.1021308233487 -8.520E-09 3.841E-12 2.290E-05 1.466E-05 3.476E-02 ETOT 7 -1.1021308235864 -2.377E-10 9.626E-14 7.335E-07 2.772E-06 3.476E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.772E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11928390E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.81470531E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.81470531E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.47619E-02 2.00698E-02 (free atoms) -3.47618901788465E-02 0.00000000000000E+00 0.00000000000000E+00 3.47618901788465E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10213082358640E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1036865532294 -1.104E+00 1.592E-10 5.668E-02 2.370E-02 1.106E-02 ETOT 2 -1.1036953670394 -8.814E-06 1.364E-12 2.523E-03 1.594E-04 1.090E-02 ETOT 3 -1.1036954268666 -5.983E-08 1.625E-11 2.240E-04 1.803E-04 1.108E-02 ETOT 4 -1.1036954325209 -5.654E-09 4.145E-11 2.210E-06 9.328E-05 1.117E-02 ETOT 5 -1.1036954325446 -2.370E-11 1.474E-14 4.912E-08 6.279E-06 1.117E-02 ETOT 6 -1.1036954325451 -4.452E-13 4.146E-16 8.069E-11 8.371E-07 1.117E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 8.371E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.16779795E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.74154438E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.74154438E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.34761890178847E-01 0.00000000000000E+00 0.00000000000000E+00 7.34761890178847E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.11656E-02 6.44644E-03 (free atoms) -1.11655574144632E-02 0.00000000000000E+00 0.00000000000000E+00 1.11655574144632E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10369543254505E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1039081766448 -1.104E+00 5.441E-11 1.792E-02 1.136E-02 1.915E-04 ETOT 2 -1.1039108509785 -2.674E-06 6.670E-13 2.462E-04 1.001E-04 2.916E-04 ETOT 3 -1.1039109292293 -7.825E-08 4.021E-10 5.871E-04 1.260E-05 2.790E-04 ETOT 4 -1.1039109436797 -1.445E-08 8.446E-11 1.488E-05 1.330E-04 1.460E-04 ETOT 5 -1.1039109440686 -3.889E-10 1.176E-13 7.376E-07 2.206E-05 1.239E-04 ETOT 6 -1.1039109440750 -6.422E-12 6.293E-15 4.088E-09 3.548E-06 1.275E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.548E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95604900E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70919677E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70919677E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.54726161625044E-01 0.00000000000000E+00 0.00000000000000E+00 7.54726161625044E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.27475E-04 7.35977E-05 (free atoms) 1.27475017385023E-04 0.00000000000000E+00 0.00000000000000E+00 -1.27475017385023E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10391094407498E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.2748E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.2926E-15; max= 6.2926E-15 0.0000 0.0000 0.0000 1 6.29260E-15 kpt; spin; max resid(k); each band: 6.29E-15 reduced coordinates (array xred) for 2 atoms -0.062893846802 0.000000000000 0.000000000000 0.062893846802 0.000000000000 0.000000000000 rms dE/dt= 8.8317E-04; max dE/dt= 1.5297E-03; dE/dt below (all hartree) 1 -0.001529700209 0.000000000000 0.000000000000 2 0.001529700209 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39938388512653 0.00000000000000 0.00000000000000 2 0.39938388512653 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00012747501739 0.00000000000000 0.00000000000000 2 -0.00012747501739 0.00000000000000 0.00000000000000 frms,max,avg= 7.3597736E-05 1.2747502E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00655502852620 0.00000000000000 0.00000000000000 2 -0.00655502852620 0.00000000000000 0.00000000000000 frms,max,avg= 3.7845475E-03 6.5550285E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126529600 6.350126529600 6.350126529600 angstroms Fermi (or HOMO) energy (hartree) = -0.35579 Average Vxc (hartree)= -0.04886 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35579 ,Min el dens= 1.0385E-11 el/bohr^3 at reduced coord. 0.0278 0.5000 0.3333 , next min= 1.0385E-11 el/bohr^3 at reduced coord. 0.9722 0.5000 0.3333 ,Max el dens= 2.3917E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3602E-01 el/bohr^3 at reduced coord. 0.9722 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.66372929782387E-01 Hartree energy = 7.74962511494698E-01 XC energy = -6.22304755197620E-01 Ewald energy = 1.92435635460571E-01 PspCore energy = -1.11193990319380E-05 Loc. psp. energy= -2.41536614621598E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10391094407498E+00 Other information on the energy : Total energy(eV)= -3.00389451529822E+01 ; Band energy (Ha)= -7.1157535110E-01 -------------------------------------------------------------------------------- rms coord change= 2.6330E-03 atom, delta coord (reduced): 1 -0.004560513469 0.000000000000 0.000000000000 2 0.004560513469 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95604900E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70919677E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70919677E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.2707E-01 GPa] - sigma(1 1)= 5.75489408E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.02862987E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.02862987E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 32 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+03 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= 36 36 36 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 1277 for ikpt= 1 P newkpt: treating 1 bands with npw= 1277 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 2553.000 2553.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46741886991497 -4.674E-01 8.197E-06 1.558E+01 0.000E+00 0.000E+00 ETOT 2 -0.46760706149149 -1.882E-04 1.255E-11 4.369E+00 0.000E+00 0.000E+00 ETOT 3 -0.46767779159881 -7.073E-05 2.958E-07 3.927E-03 0.000E+00 0.000E+00 ETOT 4 -0.46767800245183 -2.109E-07 1.661E-10 9.491E-04 0.000E+00 0.000E+00 ETOT 5 -0.46767804747331 -4.502E-08 1.155E-10 6.622E-05 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 4.502E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.32735912E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.32735912E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.32735912E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.1554E-11; max= 1.1553E-10 0.0000 0.0000 0.0000 1 4.75731E-11 kpt; spin; max resid(k); each band: 4.76E-11 0.0000 0.0000 0.0000 2 1.15535E-10 kpt; spin; max resid(k); each band: 1.16E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126529600 6.350126529600 6.350126529600 angstroms Fermi (or HOMO) energy (hartree) = -0.26101 Average Vxc (hartree)= -0.04587 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26101 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.10034 ,Min el dens= 4.0432E-08 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4167 , next min= 4.0432E-08 el/bohr^3 at reduced coord. 0.5000 0.4167 0.5000 ,Max el dens= 1.4274E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2223E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9722 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 , next max= 1.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.20299090850106E-01 Hartree energy = 1.73992780771184E-01 XC energy = -2.68353213107027E-01 Ewald energy = -1.18220728311694E-01 PspCore energy = -2.77984975798450E-06 Loc. psp. energy= -6.75393197826121E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.67678047473310E-01 Other information on the energy : Total energy(eV)= -1.27261671720055E+01 ; Band energy (Ha)= -2.6101153771E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.32735912E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.32735912E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.32735912E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1558E-01 GPa] - sigma(1 1)= 2.15578320E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.15578320E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.15578320E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 41 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000 R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000 R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286 Unit cell volume ucvol= 2.7440000E+03 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= 40 40 40 ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709 -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 2070 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0998060024859 -1.100E+00 4.662E-06 1.040E+01 2.277E-02 2.277E-02 ETOT 2 -1.1018053971103 -1.999E-03 7.801E-11 3.018E+00 7.852E-03 3.062E-02 ETOT 3 -1.1021014426070 -2.960E-04 1.538E-07 1.230E+00 4.742E-03 3.536E-02 ETOT 4 -1.1021106687035 -9.226E-06 1.786E-09 3.276E-01 3.113E-04 3.505E-02 ETOT 5 -1.1021139028864 -3.234E-06 1.753E-09 3.289E-04 2.978E-04 3.475E-02 ETOT 6 -1.1021139107193 -7.833E-09 3.967E-12 4.058E-05 1.470E-05 3.477E-02 ETOT 7 -1.1021139109455 -2.263E-10 8.884E-14 1.507E-06 2.274E-06 3.477E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.274E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.28662686E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10884146E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.10884146E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.47671E-02 2.00728E-02 (free atoms) -3.47671093071273E-02 0.00000000000000E+00 0.00000000000000E+00 3.47671093071273E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10211391094550E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1036743960805 -1.104E+00 2.028E-10 6.484E-02 2.360E-02 1.117E-02 ETOT 2 -1.1036821123060 -7.716E-06 1.557E-12 2.622E-03 1.574E-04 1.101E-02 ETOT 3 -1.1036821726895 -6.038E-08 1.809E-11 2.270E-04 1.568E-04 1.117E-02 ETOT 4 -1.1036821782514 -5.562E-09 1.944E-12 3.729E-06 8.237E-05 1.125E-02 ETOT 5 -1.1036821782714 -1.998E-11 1.629E-14 6.475E-08 4.695E-06 1.125E-02 ETOT 6 -1.1036821782718 -3.757E-13 4.510E-16 6.527E-11 6.912E-07 1.125E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.912E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.46055348E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.06191033E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.06191033E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.34767109307128E-01 0.00000000000000E+00 0.00000000000000E+00 7.34767109307128E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.12471E-02 6.49349E-03 (free atoms) -1.12470550418205E-02 0.00000000000000E+00 0.00000000000000E+00 1.12470550418205E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10368217827180E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1038987988571 -1.104E+00 7.223E-11 2.106E-02 1.146E-02 2.103E-04 ETOT 2 -1.1039011961243 -2.397E-06 7.594E-13 2.975E-04 7.306E-05 2.834E-04 ETOT 3 -1.1039012614290 -6.530E-08 3.425E-10 5.705E-04 8.591E-06 2.748E-04 ETOT 4 -1.1039012757809 -1.435E-08 5.134E-12 1.412E-05 1.265E-04 1.483E-04 ETOT 5 -1.1039012761492 -3.683E-10 1.477E-13 1.288E-06 2.060E-05 1.277E-04 ETOT 6 -1.1039012761557 -6.519E-12 6.023E-15 5.402E-09 3.316E-06 1.310E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.316E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.20194475E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.04072071E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.04072071E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.54919306561587E-01 0.00000000000000E+00 0.00000000000000E+00 7.54919306561587E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.31005E-04 7.56358E-05 (free atoms) 1.31005047671702E-04 0.00000000000000E+00 0.00000000000000E+00 -1.31005047671702E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10390127615571E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.3101E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.0231E-15; max= 6.0231E-15 0.0000 0.0000 0.0000 1 6.02313E-15 kpt; spin; max resid(k); each band: 6.02E-15 reduced coordinates (array xred) for 2 atoms -0.053922807612 0.000000000000 0.000000000000 0.053922807612 0.000000000000 0.000000000000 rms dE/dt= 1.0589E-03; max dE/dt= 1.8341E-03; dE/dt below (all hartree) 1 -0.001834070667 0.000000000000 0.000000000000 2 0.001834070667 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39948609302533 0.00000000000000 0.00000000000000 2 0.39948609302533 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00013100504767 0.00000000000000 0.00000000000000 2 -0.00013100504767 0.00000000000000 0.00000000000000 frms,max,avg= 7.5635800E-05 1.3100505E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00673654997018 0.00000000000000 0.00000000000000 2 -0.00673654997018 0.00000000000000 0.00000000000000 frms,max,avg= 3.8893489E-03 6.7365500E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 14.000000000000 14.000000000000 14.000000000000 bohr = 7.408480951200 7.408480951200 7.408480951200 angstroms Fermi (or HOMO) energy (hartree) = -0.35700 Average Vxc (hartree)= -0.03268 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35700 ,Min el dens= 3.1618E-14 el/bohr^3 at reduced coord. 0.4500 0.4750 0.4250 , next min= 2.8707E-13 el/bohr^3 at reduced coord. 0.4750 0.4750 0.4250 ,Max el dens= 2.3893E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3569E-01 el/bohr^3 at reduced coord. 0.9750 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.69084327718860E-01 Hartree energy = 8.39153820139547E-01 XC energy = -6.23220080706202E-01 Ewald energy = 2.58764279045934E-01 PspCore energy = -7.00230376355279E-06 Loc. psp. energy= -2.54767662005008E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10390127615571E+00 Other information on the energy : Total energy(eV)= -3.00386820755136E+01 ; Band energy (Ha)= -7.1399086352E-01 -------------------------------------------------------------------------------- rms coord change= 2.2648E-03 atom, delta coord (reduced): 1 -0.003922807612 0.000000000000 0.000000000000 2 0.003922807612 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.20194475E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.04072071E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.04072071E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.2200E-01 GPa] - sigma(1 1)= 3.53624309E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.06190565E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.06190565E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 42 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000 R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000 R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286 Unit cell volume ucvol= 2.7440000E+03 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= 40 40 40 ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 2070 for ikpt= 1 P newkpt: treating 1 bands with npw= 2070 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46718419125928 -4.672E-01 4.670E-06 2.520E+01 0.000E+00 0.000E+00 ETOT 2 -0.46736735511616 -1.832E-04 3.506E-12 7.004E+00 0.000E+00 0.000E+00 ETOT 3 -0.46743702920427 -6.967E-05 3.083E-07 2.655E-03 0.000E+00 0.000E+00 ETOT 4 -0.46743720407648 -1.749E-07 2.063E-10 6.684E-04 0.000E+00 0.000E+00 ETOT 5 -0.46743724165854 -3.758E-08 3.701E-10 8.543E-05 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 3.758E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.06637914E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.06637914E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.06637914E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.4029E-10; max= 3.7007E-10 0.0000 0.0000 0.0000 1 3.70071E-10 kpt; spin; max resid(k); each band: 3.70E-10 0.0000 0.0000 0.0000 2 1.10519E-10 kpt; spin; max resid(k); each band: 1.11E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 14.000000000000 14.000000000000 14.000000000000 bohr = 7.408480951200 7.408480951200 7.408480951200 angstroms Fermi (or HOMO) energy (hartree) = -0.26108 Average Vxc (hartree)= -0.03142 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26108 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.09660 ,Min el dens= 1.9223E-13 el/bohr^3 at reduced coord. 0.5000 0.4750 0.4250 , next min= 1.9223E-13 el/bohr^3 at reduced coord. 0.4750 0.5000 0.4250 ,Max el dens= 1.4430E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2146E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9750 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0250 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9750 0.9750 0.9750 , next max= 1.0000E+00 at reduced coord. 0.9500 0.9750 0.9750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.24531755323372E-01 Hartree energy = 1.91083779786870E-01 XC energy = -2.69943363759334E-01 Ewald energy = -1.01332052838594E-01 PspCore energy = -1.75057594088820E-06 Loc. psp. energy= -7.11775609594914E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.67437241658541E-01 Other information on the energy : Total energy(eV)= -1.27196145123900E+01 ; Band energy (Ha)= -2.6107759963E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.06637914E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.06637914E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.06637914E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1964E-01 GPa] - sigma(1 1)= 1.19636989E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.19636989E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.19636989E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 51 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 16.0000000 0.0000000 0.0000000 G(1)= 0.0625000 0.0000000 0.0000000 R(2)= 0.0000000 16.0000000 0.0000000 G(2)= 0.0000000 0.0625000 0.0000000 R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000 Unit cell volume ucvol= 4.0960000E+03 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= 48 48 48 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 3094 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 6187.000 6187.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1000866001885 -1.100E+00 2.190E-06 1.412E+01 2.260E-02 2.260E-02 ETOT 2 -1.1020779592493 -1.991E-03 3.807E-11 4.513E+00 7.807E-03 3.040E-02 ETOT 3 -1.1023756711090 -2.977E-04 1.437E-07 2.071E+00 4.768E-03 3.517E-02 ETOT 4 -1.1023848381427 -9.167E-06 1.675E-09 5.451E-01 3.354E-04 3.484E-02 ETOT 5 -1.1023880466280 -3.208E-06 1.586E-09 4.359E-04 3.183E-04 3.452E-02 ETOT 6 -1.1023880540276 -7.400E-09 3.753E-12 5.093E-05 1.361E-05 3.453E-02 ETOT 7 -1.1023880542535 -2.259E-10 8.914E-14 2.157E-06 2.537E-06 3.453E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.537E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.83198592E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.30996459E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.30996459E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.45289E-02 1.99353E-02 (free atoms) -3.45288712804912E-02 0.00000000000000E+00 0.00000000000000E+00 3.45288712804912E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10238805425353E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1039240497028 -1.104E+00 2.001E-10 9.871E-02 2.360E-02 1.093E-02 ETOT 2 -1.1039320486375 -7.999E-06 1.513E-12 3.533E-03 1.043E-04 1.083E-02 ETOT 3 -1.1039321101414 -6.150E-08 1.854E-11 2.984E-04 1.760E-04 1.100E-02 ETOT 4 -1.1039321157213 -5.580E-09 3.894E-11 7.212E-06 9.245E-05 1.109E-02 ETOT 5 -1.1039321157439 -2.258E-11 1.777E-14 1.163E-07 6.258E-06 1.109E-02 ETOT 6 -1.1039321157443 -3.719E-13 4.391E-16 1.741E-10 8.036E-07 1.109E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 8.036E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.65293803E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.99364786E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.99364786E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.34528871280491E-01 0.00000000000000E+00 0.00000000000000E+00 7.34528871280491E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.10865E-02 6.40078E-03 (free atoms) -1.10864782633382E-02 0.00000000000000E+00 0.00000000000000E+00 1.10864782633382E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10393211574427E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1041414517776 -1.104E+00 6.797E-11 3.099E-02 1.130E-02 2.169E-04 ETOT 2 -1.1041438521230 -2.400E-06 7.249E-13 4.715E-04 6.150E-05 2.784E-04 ETOT 3 -1.1041439180008 -6.588E-08 3.294E-10 7.141E-04 7.129E-06 2.712E-04 ETOT 4 -1.1041439316230 -1.362E-08 7.900E-11 1.723E-05 1.292E-04 1.420E-04 ETOT 5 -1.1041439319798 -3.568E-10 1.190E-13 2.384E-06 2.096E-05 1.210E-04 ETOT 6 -1.1041439319859 -6.075E-12 6.216E-15 7.346E-09 3.459E-06 1.245E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.459E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96783642E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.85128839E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.85128839E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.54276848034120E-01 0.00000000000000E+00 0.00000000000000E+00 7.54276848034120E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.24499E-04 7.18795E-05 (free atoms) 1.24499008109265E-04 0.00000000000000E+00 0.00000000000000E+00 -1.24499008109265E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10414393198591E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.2450E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.2158E-15; max= 6.2158E-15 0.0000 0.0000 0.0000 1 6.21584E-15 kpt; spin; max resid(k); each band: 6.22E-15 reduced coordinates (array xred) for 2 atoms -0.047142303002 0.000000000000 0.000000000000 0.047142303002 0.000000000000 0.000000000000 rms dE/dt= 1.1501E-03; max dE/dt= 1.9920E-03; dE/dt below (all hartree) 1 -0.001991984130 0.000000000000 0.000000000000 2 0.001991984130 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39914611861371 0.00000000000000 0.00000000000000 2 0.39914611861371 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00012449900811 0.00000000000000 0.00000000000000 2 -0.00012449900811 0.00000000000000 0.00000000000000 frms,max,avg= 7.1879536E-05 1.2449901E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00640199598620 0.00000000000000 0.00000000000000 2 -0.00640199598620 0.00000000000000 0.00000000000000 frms,max,avg= 3.6961941E-03 6.4019960E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 16.000000000000 16.000000000000 16.000000000000 bohr = 8.466835372800 8.466835372800 8.466835372800 angstroms Fermi (or HOMO) energy (hartree) = -0.35816 Average Vxc (hartree)= -0.02294 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35816 ,Min el dens= 8.8103E-13 el/bohr^3 at reduced coord. 0.4583 0.3542 0.0000 , next min= 8.8103E-13 el/bohr^3 at reduced coord. 0.5417 0.3542 0.0000 ,Max el dens= 2.3970E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3691E-01 el/bohr^3 at reduced coord. 0.9792 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.70648744504881E-01 Hartree energy = 8.87862068540525E-01 XC energy = -6.23683833779573E-01 Ewald energy = 3.09403417178873E-01 PspCore energy = -4.69099646659884E-06 Loc. psp. energy= -2.64836963743415E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10414393198591E+00 Other information on the energy : Total energy(eV)= -3.00452850766104E+01 ; Band energy (Ha)= -7.1631228110E-01 -------------------------------------------------------------------------------- rms coord change= 1.9585E-03 atom, delta coord (reduced): 1 -0.003392303002 0.000000000000 0.000000000000 2 0.003392303002 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96783642E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.85128839E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.85128839E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1252E-01 GPa] - sigma(1 1)= 2.34421810E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.01571837E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.01571837E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 52 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 16.0000000 0.0000000 0.0000000 G(1)= 0.0625000 0.0000000 0.0000000 R(2)= 0.0000000 16.0000000 0.0000000 G(2)= 0.0000000 0.0625000 0.0000000 R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000 Unit cell volume ucvol= 4.0960000E+03 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= 48 48 48 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 3094 for ikpt= 1 P newkpt: treating 1 bands with npw= 3094 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 6187.000 6187.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46710672290919 -4.671E-01 2.793E-06 4.273E+01 0.000E+00 0.000E+00 ETOT 2 -0.46728908180116 -1.824E-04 1.714E-11 1.177E+01 0.000E+00 0.000E+00 ETOT 3 -0.46735874665624 -6.966E-05 1.772E-07 8.193E-03 0.000E+00 0.000E+00 ETOT 4 -0.46735891503675 -1.684E-07 8.962E-11 2.332E-03 0.000E+00 0.000E+00 ETOT 5 -0.46735895143715 -3.640E-08 3.907E-10 4.303E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 3.640E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.64385348E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.64385348E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.64385348E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.6551E-10; max= 3.9071E-10 0.0000 0.0000 0.0000 1 3.90706E-10 kpt; spin; max resid(k); each band: 3.91E-10 0.0000 0.0000 0.0000 2 1.40315E-10 kpt; spin; max resid(k); each band: 1.40E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 16.000000000000 16.000000000000 16.000000000000 bohr = 8.466835372800 8.466835372800 8.466835372800 angstroms Fermi (or HOMO) energy (hartree) = -0.26159 Average Vxc (hartree)= -0.02224 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26159 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.09564 ,Min el dens= 4.2346E-13 el/bohr^3 at reduced coord. 0.5000 0.3125 0.1875 , next min= 4.2346E-13 el/bohr^3 at reduced coord. 0.3125 0.5000 0.1875 ,Max el dens= 1.4453E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2358E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9792 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0208 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9792 0.9792 0.9792 , next max= 1.0000E+00 at reduced coord. 0.9583 0.9792 0.9792 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.25429712078113E-01 Hartree energy = 2.03298412247518E-01 XC energy = -2.70320286023270E-01 Ewald energy = -8.86655462337693E-02 PspCore energy = -1.17274911664971E-06 Loc. psp. energy= -7.37100070756624E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.67358951437148E-01 Other information on the energy : Total energy(eV)= -1.27174841270731E+01 ; Band energy (Ha)= -2.6159141358E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.64385348E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.64385348E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.64385348E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.7785E-02 GPa] - sigma(1 1)= 7.77848446E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.77848446E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.77848446E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 61 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000 R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000 R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556 Unit cell volume ucvol= 5.8320000E+03 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= 54 54 54 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 4415 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 8829.000 8829.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1001503391432 -1.100E+00 4.520E-06 1.555E+01 2.259E-02 2.259E-02 ETOT 2 -1.1021450031006 -1.995E-03 2.905E-11 5.221E+00 7.777E-03 3.037E-02 ETOT 3 -1.1024427881845 -2.978E-04 1.561E-07 2.524E+00 4.766E-03 3.513E-02 ETOT 4 -1.1024519903558 -9.202E-06 1.880E-09 6.620E-01 3.352E-04 3.480E-02 ETOT 5 -1.1024552003757 -3.210E-06 1.785E-09 4.609E-04 3.181E-04 3.448E-02 ETOT 6 -1.1024552080164 -7.641E-09 4.109E-12 5.344E-05 1.406E-05 3.449E-02 ETOT 7 -1.1024552082438 -2.274E-10 9.610E-14 2.475E-06 2.534E-06 3.449E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.534E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.40502224E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.12642337E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.12642337E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.44920E-02 1.99140E-02 (free atoms) -3.44919832781741E-02 0.00000000000000E+00 0.00000000000000E+00 3.44919832781741E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10245520824377E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1039874088666 -1.104E+00 1.995E-10 1.154E-01 2.359E-02 1.090E-02 ETOT 2 -1.1039953634062 -7.955E-06 1.578E-13 3.886E-03 1.029E-04 1.080E-02 ETOT 3 -1.1039954248167 -6.141E-08 2.002E-11 3.203E-04 1.757E-04 1.097E-02 ETOT 4 -1.1039954303844 -5.568E-09 4.156E-11 8.718E-06 9.201E-05 1.106E-02 ETOT 5 -1.1039954304078 -2.341E-11 1.606E-14 1.394E-07 6.060E-06 1.106E-02 ETOT 6 -1.1039954304082 -3.986E-13 4.275E-16 1.806E-10 7.956E-07 1.106E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 7.956E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.54213477E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.90691010E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.90691010E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.34491983278174E-01 0.00000000000000E+00 0.00000000000000E+00 7.34491983278174E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.10568E-02 6.38365E-03 (free atoms) -1.10567979981444E-02 0.00000000000000E+00 0.00000000000000E+00 1.10567979981444E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10399543040819E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1042033684941 -1.104E+00 6.900E-11 3.583E-02 1.127E-02 2.158E-04 ETOT 2 -1.1042057405839 -2.372E-06 7.554E-14 5.322E-04 6.046E-05 2.763E-04 ETOT 3 -1.1042058050580 -6.447E-08 2.995E-11 7.704E-04 8.046E-06 2.682E-04 ETOT 4 -1.1042058186578 -1.360E-08 7.853E-11 1.746E-05 1.275E-04 1.407E-04 ETOT 5 -1.1042058190151 -3.572E-10 1.316E-13 2.366E-06 2.081E-05 1.199E-04 ETOT 6 -1.1042058190213 -6.236E-12 5.330E-15 6.609E-09 3.464E-06 1.234E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.464E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.55747104E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.80854486E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.80854486E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.54155264379253E-01 0.00000000000000E+00 0.00000000000000E+00 7.54155264379253E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.23394E-04 7.12417E-05 (free atoms) 1.23394255164497E-04 0.00000000000000E+00 0.00000000000000E+00 -1.23394255164497E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10420581902130E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.2339E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.3299E-15; max= 5.3299E-15 0.0000 0.0000 0.0000 1 5.32993E-15 kpt; spin; max resid(k); each band: 5.33E-15 reduced coordinates (array xred) for 2 atoms -0.041897514688 0.000000000000 0.000000000000 0.041897514688 0.000000000000 0.000000000000 rms dE/dt= 1.2824E-03; max dE/dt= 2.2211E-03; dE/dt below (all hartree) 1 -0.002221096593 0.000000000000 0.000000000000 2 0.002221096593 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39908177931435 0.00000000000000 0.00000000000000 2 0.39908177931435 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00012339425516 0.00000000000000 0.00000000000000 2 -0.00012339425516 0.00000000000000 0.00000000000000 frms,max,avg= 7.1241706E-05 1.2339426E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00634518730936 0.00000000000000 0.00000000000000 2 -0.00634518730936 0.00000000000000 0.00000000000000 frms,max,avg= 3.6633956E-03 6.3451873E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 18.000000000000 18.000000000000 18.000000000000 bohr = 9.525189794400 9.525189794400 9.525189794400 angstroms Fermi (or HOMO) energy (hartree) = -0.35887 Average Vxc (hartree)= -0.01696 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35887 ,Min el dens= 3.5607E-14 el/bohr^3 at reduced coord. 0.4259 0.4444 0.0926 , next min= 3.5607E-14 el/bohr^3 at reduced coord. 0.5741 0.4444 0.0926 ,Max el dens= 2.3978E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3703E-01 el/bohr^3 at reduced coord. 0.9815 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.70973006897520E-01 Hartree energy = 9.25690242797120E-01 XC energy = -6.23780015649299E-01 Ewald energy = 3.48563699884936E-01 PspCore energy = -3.29463675020385E-06 Loc. psp. energy= -2.72564945831483E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10420581902130E+00 Other information on the energy : Total energy(eV)= -3.00469691085261E+01 ; Band energy (Ha)= -7.1773777137E-01 -------------------------------------------------------------------------------- rms coord change= 1.7370E-03 atom, delta coord (reduced): 1 -0.003008625799 0.000000000000 0.000000000000 2 0.003008625799 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.55747104E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.80854486E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.80854486E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4882E-01 GPa] - sigma(1 1)= 1.63506422E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.41472256E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.41472256E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 62 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000 R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000 R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556 Unit cell volume ucvol= 5.8320000E+03 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= 54 54 54 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 4415 for ikpt= 1 P newkpt: treating 1 bands with npw= 4415 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 8829.000 8829.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46711469474042 -4.671E-01 4.761E-06 5.386E+01 0.000E+00 0.000E+00 ETOT 2 -0.46729737939558 -1.827E-04 2.281E-12 1.477E+01 0.000E+00 0.000E+00 ETOT 3 -0.46736708451394 -6.971E-05 1.822E-07 1.438E-02 0.000E+00 0.000E+00 ETOT 4 -0.46736725857152 -1.741E-07 1.295E-10 4.467E-03 0.000E+00 0.000E+00 ETOT 5 -0.46736729685689 -3.829E-08 4.339E-10 9.117E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 3.829E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.84070086E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.84070086E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.84070086E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.7211E-10; max= 4.3390E-10 0.0000 0.0000 0.0000 1 4.33903E-10 kpt; spin; max resid(k); each band: 4.34E-10 0.0000 0.0000 0.0000 2 1.10308E-10 kpt; spin; max resid(k); each band: 1.10E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 18.000000000000 18.000000000000 18.000000000000 bohr = 9.525189794400 9.525189794400 9.525189794400 angstroms Fermi (or HOMO) energy (hartree) = -0.26207 Average Vxc (hartree)= -0.01629 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26207 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.09556 ,Min el dens= 7.9643E-15 el/bohr^3 at reduced coord. 0.4444 0.4444 0.0556 , next min= 7.9644E-15 el/bohr^3 at reduced coord. 0.5556 0.4444 0.0556 ,Max el dens= 1.4467E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2368E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9815 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 , next max= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.25718411404532E-01 Hartree energy = 2.12741007285173E-01 XC energy = -2.70430613366535E-01 Ewald energy = -7.88138188744615E-02 PspCore energy = -8.23659187550962E-07 Loc. psp. energy= -7.56581459646412E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.67367296856891E-01 Other information on the energy : Total energy(eV)= -1.27177112174985E+01 ; Band energy (Ha)= -2.6206833256E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.84070086E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.84070086E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.84070086E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4155E-02 GPa] - sigma(1 1)= 5.41552820E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.41552820E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.41552820E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell11 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell12 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell22 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell31 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell32 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell41 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell42 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell51 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell52 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell61 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr acell62 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree etotal11 -1.1188128742E+00 etotal12 -4.8074164345E-01 etotal21 -1.1058360629E+00 etotal22 -4.7010531336E-01 etotal31 -1.1039109441E+00 etotal32 -4.6767804747E-01 etotal41 -1.1039012762E+00 etotal42 -4.6743724166E-01 etotal51 -1.1041439320E+00 etotal52 -4.6735895144E-01 etotal61 -1.1042058190E+00 etotal62 -4.6736729686E-01 fcart11 -2.4962797396E-06 0.0000000000E+00 0.0000000000E+00 2.4962797396E-06 0.0000000000E+00 0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart21 1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 -1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart31 1.2747501739E-04 0.0000000000E+00 0.0000000000E+00 -1.2747501739E-04 0.0000000000E+00 0.0000000000E+00 fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart41 1.3100504767E-04 0.0000000000E+00 0.0000000000E+00 -1.3100504767E-04 0.0000000000E+00 0.0000000000E+00 fcart42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart51 1.2449900811E-04 0.0000000000E+00 0.0000000000E+00 -1.2449900811E-04 0.0000000000E+00 0.0000000000E+00 fcart52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart61 1.2339425516E-04 0.0000000000E+00 0.0000000000E+00 -1.2339425516E-04 0.0000000000E+00 0.0000000000E+00 fcart62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ionmov11 3 ionmov12 0 ionmov21 3 ionmov22 0 ionmov31 3 ionmov32 0 ionmov41 3 ionmov42 0 ionmov51 3 ionmov52 0 ionmov61 3 ionmov62 0 istwfk 2 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 P mkmem 1 natom11 2 natom12 1 natom21 2 natom22 1 natom31 2 natom32 1 natom41 2 natom42 1 natom51 2 natom52 1 natom61 2 natom62 1 nband11 1 nband12 1 1 nband21 1 nband22 1 1 nband31 1 nband32 1 1 nband41 1 nband42 1 1 nband51 1 nband52 1 1 nband61 1 nband62 1 1 ndtset 12 ngfft11 24 24 24 ngfft12 24 24 24 ngfft21 30 30 30 ngfft22 30 30 30 ngfft31 36 36 36 ngfft32 36 36 36 ngfft41 40 40 40 ngfft42 40 40 40 ngfft51 48 48 48 ngfft52 48 48 48 ngfft61 54 54 54 ngfft62 54 54 54 nkpt 1 nspden11 1 nspden12 2 nspden21 1 nspden22 2 nspden31 1 nspden32 2 nspden41 1 nspden42 2 nspden51 1 nspden52 2 nspden61 1 nspden62 2 nsppol11 1 nsppol12 2 nsppol21 1 nsppol22 2 nsppol31 1 nsppol32 2 nsppol41 1 nsppol42 2 nsppol51 1 nsppol52 2 nsppol61 1 nsppol62 2 nstep 10 nsym11 16 nsym12 48 nsym21 16 nsym22 48 nsym31 16 nsym32 48 nsym41 16 nsym42 48 nsym51 16 nsym52 48 nsym61 16 nsym62 48 ntime11 10 ntime12 0 ntime21 10 ntime22 0 ntime31 10 ntime32 0 ntime41 10 ntime42 0 ntime51 10 ntime52 0 ntime61 10 ntime62 0 ntypat 1 occ11 2.000000 occ12 1.000000 0.000000 occ21 2.000000 occ22 1.000000 0.000000 occ31 2.000000 occ32 1.000000 0.000000 occ41 2.000000 occ42 1.000000 0.000000 occ51 2.000000 occ52 1.000000 0.000000 occ61 2.000000 occ62 1.000000 0.000000 occopt11 1 occopt12 2 occopt21 1 occopt22 2 occopt31 1 occopt32 2 occopt41 1 occopt42 2 occopt51 1 occopt52 2 occopt61 1 occopt62 2 spgroup11 123 spgroup12 221 spgroup21 123 spgroup22 221 spgroup31 123 spgroup32 221 spgroup41 123 spgroup42 221 spgroup51 123 spgroup52 221 spgroup61 123 spgroup62 221 spinat12 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat22 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat32 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat42 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat52 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat62 0.00000000E+00 0.00000000E+00 1.00000000E+00 strten11 1.5509680290E-04 1.1537029272E-04 1.1537029272E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 7.4070629958E-05 7.4070629958E-05 7.4070629958E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 4.2407548607E-05 3.4580394500E-05 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tolmxf41 5.00000000E-04 tolmxf42 5.00000000E-05 tolmxf51 5.00000000E-04 tolmxf52 5.00000000E-05 tolmxf61 5.00000000E-04 tolmxf62 5.00000000E-05 typat11 1 1 typat12 1 typat21 1 1 typat22 1 typat31 1 1 typat32 1 typat41 1 1 typat42 1 typat51 1 1 typat52 1 typat61 1 1 typat62 1 xangst11 -4.1501845069E-01 0.0000000000E+00 0.0000000000E+00 4.1501845069E-01 0.0000000000E+00 0.0000000000E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xangst21 -4.0265836484E-01 0.0000000000E+00 0.0000000000E+00 4.0265836484E-01 0.0000000000E+00 0.0000000000E+00 xangst22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xangst31 -3.9938388513E-01 0.0000000000E+00 0.0000000000E+00 3.9938388513E-01 0.0000000000E+00 0.0000000000E+00 xangst32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xangst41 -3.9948609303E-01 0.0000000000E+00 0.0000000000E+00 3.9948609303E-01 0.0000000000E+00 0.0000000000E+00 xangst42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xangst51 -3.9914611861E-01 0.0000000000E+00 0.0000000000E+00 3.9914611861E-01 0.0000000000E+00 0.0000000000E+00 xangst52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xangst61 -3.9908177931E-01 0.0000000000E+00 0.0000000000E+00 3.9908177931E-01 0.0000000000E+00 0.0000000000E+00 xangst62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart11 -7.8427120862E-01 0.0000000000E+00 0.0000000000E+00 7.8427120862E-01 0.0000000000E+00 0.0000000000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart21 -7.6091403149E-01 0.0000000000E+00 0.0000000000E+00 7.6091403149E-01 0.0000000000E+00 0.0000000000E+00 xcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart31 -7.5472616163E-01 0.0000000000E+00 0.0000000000E+00 7.5472616163E-01 0.0000000000E+00 0.0000000000E+00 xcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart41 -7.5491930656E-01 0.0000000000E+00 0.0000000000E+00 7.5491930656E-01 0.0000000000E+00 0.0000000000E+00 xcart42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart51 -7.5427684803E-01 0.0000000000E+00 0.0000000000E+00 7.5427684803E-01 0.0000000000E+00 0.0000000000E+00 xcart52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart61 -7.5415526438E-01 0.0000000000E+00 0.0000000000E+00 7.5415526438E-01 0.0000000000E+00 0.0000000000E+00 xcart62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred11 -9.8033901078E-02 0.0000000000E+00 0.0000000000E+00 9.8033901078E-02 0.0000000000E+00 0.0000000000E+00 xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred21 -7.6091403149E-02 0.0000000000E+00 0.0000000000E+00 7.6091403149E-02 0.0000000000E+00 0.0000000000E+00 xred22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred31 -6.2893846802E-02 0.0000000000E+00 0.0000000000E+00 6.2893846802E-02 0.0000000000E+00 0.0000000000E+00 xred32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred41 -5.3922807612E-02 0.0000000000E+00 0.0000000000E+00 5.3922807612E-02 0.0000000000E+00 0.0000000000E+00 xred42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred51 -4.7142303002E-02 0.0000000000E+00 0.0000000000E+00 4.7142303002E-02 0.0000000000E+00 0.0000000000E+00 xred52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred61 -4.1897514688E-02 0.0000000000E+00 0.0000000000E+00 4.1897514688E-02 0.0000000000E+00 0.0000000000E+00 xred62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 49.3 0.82 0.014 - Total wall clock time (s,m,h): 49.6 0.83 0.014 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 14.710 29.8 14.766 29.8 1160 - fourdp 8.210 16.7 8.219 16.6 593 - xc:pot/=fourdp 6.950 14.1 6.999 14.1 175 - forces 2.850 5.8 2.908 5.9 150 - invars2 2.300 4.7 2.314 4.7 12 - fourwf(den) 0.990 2.0 1.026 2.1 150 - vtorho(4)-mkrho- 0.980 2.0 0.943 1.9 150 - vtorho (1) 0.900 1.8 0.908 1.8 150 - symrhg(no FFT) 0.840 1.7 0.857 1.7 212 - stress 0.650 1.3 0.701 1.4 25 - abinit(2) 0.630 1.3 0.626 1.3 1 - setsym 0.540 1.1 0.521 1.1 12 - timing timab 0.430 0.9 0.428 0.9 9 - ewald 0.240 0.5 0.252 0.5 25 - vtorho-kpt loop 0.240 0.5 0.324 0.7 181 - 51 others 1.040 2.1 1.053 2.1 - subtotal 42.500 86.2 42.845 86.4 ================================================================================ Calculation completed. .Delivered 14 WARNINGs and 31 COMMENTs to log file. +Overall time at end (sec) : cpu= 49.3 wall= 49.6