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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t13/t13.abi
- output file -> t13.abo
- root for input files -> t13i
- root for output files -> t13o
DATASET 11 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 98
mpw = 20 nfft = 512 nkpt = 98
================================================================================
P This job should need less than 0.841 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 12 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 45
mpw = 20 nfft = 512 nkpt = 45
================================================================================
P This job should need less than 0.760 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 13 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 30
mpw = 20 nfft = 512 nkpt = 30
================================================================================
P This job should need less than 0.737 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 14 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 16
mpw = 20 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 0.716 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 21 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 63
mpw = 36 nfft = 1000 nkpt = 63
================================================================================
P This job should need less than 0.982 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.106 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 22 : space group Im m m (# 71); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 25
mpw = 39 nfft = 1000 nkpt = 25
================================================================================
P This job should need less than 0.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.047 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 23 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 18
mpw = 36 nfft = 1000 nkpt = 18
================================================================================
P This job should need less than 0.872 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 24 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 6
mpw = 37 nfft = 1000 nkpt = 6
================================================================================
P This job should need less than 0.844 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 31 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 28
mpw = 74 nfft = 1728 nkpt = 28
================================================================================
P This job should need less than 1.163 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.097 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 32 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 7
mpw = 74 nfft = 1728 nkpt = 7
================================================================================
P This job should need less than 1.066 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 33 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 5
mpw = 74 nfft = 1728 nkpt = 5
================================================================================
P This job should need less than 1.058 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 34 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 5
mpw = 74 nfft = 1728 nkpt = 5
================================================================================
P This job should need less than 1.058 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 41 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 122
mpw = 23 nfft = 640 nkpt = 122
================================================================================
P This job should need less than 0.935 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 42 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 36
mpw = 23 nfft = 640 nkpt = 36
================================================================================
P This job should need less than 0.788 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.040 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 43 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 43.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 36
mpw = 23 nfft = 640 nkpt = 36
================================================================================
P This job should need less than 0.788 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.040 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 44 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 44.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 21
mpw = 23 nfft = 640 nkpt = 21
================================================================================
P This job should need less than 0.763 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 51 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 51.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 126
mpw = 20 nfft = 512 nkpt = 126
================================================================================
P This job should need less than 0.884 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.117 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 52 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 52.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 76
mpw = 20 nfft = 512 nkpt = 76
================================================================================
P This job should need less than 0.808 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.072 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 53 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 53.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 72
mpw = 19 nfft = 512 nkpt = 72
================================================================================
P This job should need less than 0.797 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 54 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 54.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 30
mpw = 20 nfft = 512 nkpt = 30
================================================================================
P This job should need less than 0.737 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 61 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 61.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 48
mpw = 37 nfft = 800 nkpt = 48
================================================================================
P This job should need less than 0.893 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 62 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 62.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 48
mpw = 37 nfft = 800 nkpt = 48
================================================================================
P This job should need less than 0.893 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 63 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 63.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 16
mpw = 37 nfft = 1000 nkpt = 16
================================================================================
P This job should need less than 0.869 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 64 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 64.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 10 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 16
mpw = 37 nfft = 1000 nkpt = 16
================================================================================
P This job should need less than 0.869 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 71 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 71.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 61
mpw = 32 nfft = 768 nkpt = 61
================================================================================
P This job should need less than 0.899 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 72 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 72.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 61
mpw = 32 nfft = 768 nkpt = 61
================================================================================
P This job should need less than 0.899 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 73 : space group P2/m (# 10); Bravais mP (primitive monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 73.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 40
mpw = 32 nfft = 768 nkpt = 40
================================================================================
P This job should need less than 0.852 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.061 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 74 : space group P2/m (# 10); Bravais mP (primitive monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 74.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 40
mpw = 32 nfft = 768 nkpt = 40
================================================================================
P This job should need less than 0.852 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.061 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell11 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell12 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell13 5.0001000000E+00 4.9999500000E+00 4.9999500000E+00 Bohr
acell14 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
acell21 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell22 7.0713948494E+00 7.0713948494E+00 7.0714567103E+00 Bohr
acell23 7.0713683326E+00 7.0713594930E+00 7.0713594930E+00 Bohr
acell24 7.0713624388E+00 7.0713624388E+00 7.0713624388E+00 Bohr
acell31 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell32 8.6606870481E+00 8.6606870481E+00 8.6606870481E+00 Bohr
acell33 8.6606870481E+00 8.6606870481E+00 8.6606870481E+00 Bohr
acell34 8.6606870481E+00 8.6606870481E+00 8.6606870481E+00 Bohr
acell41 7.0000000000E+00 5.0000000000E+00 5.0001000000E+00 Bohr
acell42 7.0000000000E+00 4.9999872124E+00 5.0001000000E+00 Bohr
acell43 7.0000000000E+00 4.9999872124E+00 5.0001000000E+00 Bohr
acell44 7.0000000000E+00 5.0000500000E+00 5.0000500000E+00 Bohr
acell51 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell52 5.0000500002E+00 5.0000500002E+00 4.9999000000E+00 Bohr
acell53 5.0001000000E+00 4.9999500003E+00 4.9999500003E+00 Bohr
acell54 5.0000000007E+00 5.0000000007E+00 5.0000000007E+00 Bohr
acell61 5.7480000000E+00 7.2060000000E+00 7.2060000000E+00 Bohr
acell62 5.7480000000E+00 7.2060000000E+00 7.2060000000E+00 Bohr
acell63 5.7480000000E+00 7.2059229729E+00 7.2059229729E+00 Bohr
acell64 5.7480000000E+00 7.2059229729E+00 7.2059229729E+00 Bohr
acell71 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell72 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell73 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell74 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
amu 1.20110000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk11 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 5 0
0 0 0 0 0 0 0 0 0 0
istwfk12 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 3 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0
istwfk13 2 0 3 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk21 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 5 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk22 0 2 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 7
istwfk24 0 0 0 3 0 0
istwfk31 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 9
istwfk44 0 0 0 0 0 0 0 0 0 0
0 0 0 0 3 0 0 7 0 0
0
istwfk51 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk63 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 9
istwfk64 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 9
istwfk71 2 0 4 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk72 2 0 4 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk73 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 0 0 0 0 0 2
istwfk74 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 0 0 0 0 0 2
outvar_i_n : Printing only first 50 k-points.
jdtset 11 12 13 14 21 22 23 24 31 32
33 34 41 42 43 44 51 52 53 54
61 62 63 64 71 72 73 74
kpt11 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.66666667E-01 0.00000000E+00 -2.50000000E-01
1.66666667E-01 1.25000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 1.25000000E-01 -3.75000000E-01
1.66666667E-01 2.50000000E-01 -2.50000000E-01
1.66666667E-01 3.75000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -3.75000000E-01
3.33333333E-01 1.25000000E-01 -2.50000000E-01
3.33333333E-01 2.50000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 1.25000000E-01 -1.25000000E-01
-3.33333333E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.25000000E-01 3.75000000E-01
1.66666667E-01 2.50000000E-01 5.00000000E-01
1.66666667E-01 3.75000000E-01 -3.75000000E-01
1.66666667E-01 5.00000000E-01 -2.50000000E-01
1.66666667E-01 -3.75000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 3.75000000E-01
3.33333333E-01 1.25000000E-01 5.00000000E-01
3.33333333E-01 2.50000000E-01 -3.75000000E-01
3.33333333E-01 3.75000000E-01 -2.50000000E-01
3.33333333E-01 5.00000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 1.25000000E-01 -3.75000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 3.75000000E-01 -1.25000000E-01
-3.33333333E-01 1.25000000E-01 -2.50000000E-01
-3.33333333E-01 2.50000000E-01 -1.25000000E-01
-1.66666667E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.25000000E-01 1.25000000E-01
1.66666667E-01 2.50000000E-01 2.50000000E-01
1.66666667E-01 3.75000000E-01 3.75000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 2.00000000E-01 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.00000000E-01 1.00000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E+00 2.00000000E-01
1.25000000E-01 1.00000000E-01 3.00000000E-01
0.00000000E+00 2.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E+00 4.00000000E-01
1.25000000E-01 1.00000000E-01 5.00000000E-01
0.00000000E+00 4.00000000E-01 0.00000000E+00
2.50000000E-01 2.00000000E-01 0.00000000E+00
1.25000000E-01 3.00000000E-01 1.00000000E-01
0.00000000E+00 4.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 1.00000000E-01 1.00000000E-01
2.50000000E-01 2.00000000E-01 2.00000000E-01
1.25000000E-01 3.00000000E-01 3.00000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
3.75000000E-01 1.00000000E-01 3.00000000E-01
2.50000000E-01 2.00000000E-01 4.00000000E-01
1.25000000E-01 3.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 4.00000000E-01
3.75000000E-01 1.00000000E-01 5.00000000E-01
2.50000000E-01 4.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 1.00000000E-01
5.00000000E-01 2.00000000E-01 0.00000000E+00
3.75000000E-01 3.00000000E-01 1.00000000E-01
2.50000000E-01 4.00000000E-01 2.00000000E-01
1.25000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 2.00000000E-01 2.00000000E-01
3.75000000E-01 3.00000000E-01 3.00000000E-01
2.50000000E-01 4.00000000E-01 4.00000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 2.00000000E-01 4.00000000E-01
3.75000000E-01 3.00000000E-01 5.00000000E-01
5.00000000E-01 4.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 1.00000000E-01
5.00000000E-01 4.00000000E-01 2.00000000E-01
3.75000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 4.00000000E-01 4.00000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
1.25000000E-01 1.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E+00 2.00000000E-01
3.75000000E-01 1.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
1.25000000E-01 1.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E+00 4.00000000E-01
2.50000000E-01 2.00000000E-01 2.00000000E-01
3.75000000E-01 1.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E+00 4.00000000E-01
5.00000000E-01 2.00000000E-01 2.00000000E-01
0.00000000E+00 2.00000000E-01 4.00000000E-01
1.25000000E-01 1.00000000E-01 5.00000000E-01
1.25000000E-01 3.00000000E-01 3.00000000E-01
2.50000000E-01 2.00000000E-01 4.00000000E-01
3.75000000E-01 1.00000000E-01 5.00000000E-01
3.75000000E-01 3.00000000E-01 3.00000000E-01
5.00000000E-01 2.00000000E-01 4.00000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
1.25000000E-01 3.00000000E-01 5.00000000E-01
2.50000000E-01 4.00000000E-01 4.00000000E-01
3.75000000E-01 3.00000000E-01 5.00000000E-01
5.00000000E-01 4.00000000E-01 4.00000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt14 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 -3.75000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt21 -1.00000000E-01 0.00000000E+00 -1.00000000E-01
-1.00000000E-01 0.00000000E+00 -3.00000000E-01
-1.00000000E-01 0.00000000E+00 5.00000000E-01
-1.00000000E-01 0.00000000E+00 3.00000000E-01
-1.00000000E-01 0.00000000E+00 1.00000000E-01
-3.00000000E-01 0.00000000E+00 -1.00000000E-01
-3.00000000E-01 0.00000000E+00 -3.00000000E-01
-1.00000000E-01 2.00000000E-01 -1.00000000E-01
-3.00000000E-01 0.00000000E+00 5.00000000E-01
-1.00000000E-01 2.00000000E-01 -3.00000000E-01
-3.00000000E-01 0.00000000E+00 3.00000000E-01
-1.00000000E-01 2.00000000E-01 5.00000000E-01
-3.00000000E-01 0.00000000E+00 1.00000000E-01
-1.00000000E-01 2.00000000E-01 3.00000000E-01
-1.00000000E-01 2.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E+00 -1.00000000E-01
5.00000000E-01 0.00000000E+00 -3.00000000E-01
-3.00000000E-01 2.00000000E-01 -1.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-3.00000000E-01 2.00000000E-01 -3.00000000E-01
-1.00000000E-01 4.00000000E-01 -1.00000000E-01
-3.00000000E-01 2.00000000E-01 5.00000000E-01
-1.00000000E-01 4.00000000E-01 -3.00000000E-01
-3.00000000E-01 2.00000000E-01 3.00000000E-01
-1.00000000E-01 4.00000000E-01 5.00000000E-01
-3.00000000E-01 2.00000000E-01 1.00000000E-01
-1.00000000E-01 4.00000000E-01 3.00000000E-01
-1.00000000E-01 4.00000000E-01 1.00000000E-01
5.00000000E-01 2.00000000E-01 -1.00000000E-01
5.00000000E-01 2.00000000E-01 -3.00000000E-01
-3.00000000E-01 4.00000000E-01 -1.00000000E-01
5.00000000E-01 2.00000000E-01 5.00000000E-01
-3.00000000E-01 4.00000000E-01 -3.00000000E-01
-1.00000000E-01 -4.00000000E-01 -1.00000000E-01
5.00000000E-01 2.00000000E-01 3.00000000E-01
-3.00000000E-01 4.00000000E-01 5.00000000E-01
-1.00000000E-01 -4.00000000E-01 -3.00000000E-01
5.00000000E-01 2.00000000E-01 1.00000000E-01
-3.00000000E-01 4.00000000E-01 3.00000000E-01
-1.00000000E-01 -4.00000000E-01 5.00000000E-01
-3.00000000E-01 4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 3.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.00000000E-01
3.00000000E-01 2.00000000E-01 -1.00000000E-01
3.00000000E-01 2.00000000E-01 -3.00000000E-01
5.00000000E-01 4.00000000E-01 -1.00000000E-01
3.00000000E-01 2.00000000E-01 5.00000000E-01
5.00000000E-01 4.00000000E-01 -3.00000000E-01
-3.00000000E-01 -4.00000000E-01 -1.00000000E-01
3.00000000E-01 2.00000000E-01 3.00000000E-01
kpt22 0.00000000E+00 0.00000000E+00 -3.33333333E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 -3.33333333E-01
8.33333333E-02 2.50000000E-01 -1.66666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
8.33333333E-02 2.50000000E-01 5.00000000E-01
1.66666667E-01 1.66666667E-01 -3.33333333E-01
0.00000000E+00 3.33333333E-01 0.00000000E+00
8.33333333E-02 2.50000000E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 3.33333333E-01
1.66666667E-01 1.66666667E-01 0.00000000E+00
8.33333333E-02 -4.16666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 5.00000000E-01
1.66666667E-01 5.00000000E-01 -3.33333333E-01
2.50000000E-01 4.16666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 1.66666667E-01
1.66666667E-01 5.00000000E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
8.33333333E-02 -8.33333333E-02 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt23 -1.00000000E-01 8.75000000E-02 1.87500000E-01
-1.00000000E-01 1.25000000E-02 -4.87500000E-01
-3.00000000E-01 1.25000000E-02 3.12500000E-01
-1.00000000E-01 1.12500000E-01 4.12500000E-01
-1.00000000E-01 2.12500000E-01 3.12500000E-01
-1.00000000E-01 3.75000000E-02 -2.62500000E-01
-3.00000000E-01 3.75000000E-02 -4.62500000E-01
-1.00000000E-01 1.37500000E-01 -3.62500000E-01
-3.00000000E-01 1.37500000E-01 4.37500000E-01
-1.00000000E-01 2.37500000E-01 -4.62500000E-01
-1.00000000E-01 3.37500000E-01 4.37500000E-01
-1.00000000E-01 6.25000000E-02 -3.75000000E-02
-3.00000000E-01 6.25000000E-02 -2.37500000E-01
5.00000000E-01 6.25000000E-02 -4.37500000E-01
-3.00000000E-01 8.75000000E-02 -1.25000000E-02
5.00000000E-01 8.75000000E-02 -2.12500000E-01
-3.00000000E-01 1.87500000E-01 -1.12500000E-01
5.00000000E-01 1.87500000E-01 -3.12500000E-01
kpt24 -1.66666667E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
kpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
1.66666667E-01 1.66666667E-01 5.00000000E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
1.66666667E-01 1.66666667E-01 -1.66666667E-01
3.33333333E-01 3.33333333E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
1.66666667E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 1.66666667E-01 5.00000000E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
1.66666667E-01 5.00000000E-01 -1.66666667E-01
5.00000000E-01 1.66666667E-01 -1.66666667E-01
3.33333333E-01 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt32 -2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-2.50000000E-01 8.33333333E-02 4.16666667E-01
4.16666667E-01 8.33333333E-02 4.16666667E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 8.33333333E-02 -2.50000000E-01
-4.16666667E-01 2.50000000E-01 -4.16666667E-01
kpt33 8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
8.33333333E-02 -2.50000000E-01 4.16666667E-01
2.50000000E-01 -4.16666667E-01 -4.16666667E-01
kpt34 8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
8.33333333E-02 -2.50000000E-01 4.16666667E-01
2.50000000E-01 -4.16666667E-01 -4.16666667E-01
kpt41 0.00000000E+00 -3.75000000E-01 -2.50000000E-02
0.00000000E+00 -2.50000000E-01 -5.00000000E-02
0.00000000E+00 -1.25000000E-01 -7.50000000E-02
0.00000000E+00 0.00000000E+00 -1.00000000E-01
0.00000000E+00 1.25000000E-01 -1.25000000E-01
0.00000000E+00 2.50000000E-01 -1.50000000E-01
0.00000000E+00 3.75000000E-01 -1.75000000E-01
0.00000000E+00 5.00000000E-01 -2.00000000E-01
0.00000000E+00 -3.75000000E-01 -2.25000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 -1.25000000E-01 -2.75000000E-01
1.66666667E-01 1.25000000E-01 -2.50000000E-02
1.66666667E-01 2.50000000E-01 -5.00000000E-02
1.66666667E-01 3.75000000E-01 -7.50000000E-02
1.66666667E-01 5.00000000E-01 -1.00000000E-01
1.66666667E-01 -3.75000000E-01 -1.25000000E-01
1.66666667E-01 -2.50000000E-01 -1.50000000E-01
1.66666667E-01 -1.25000000E-01 -1.75000000E-01
3.33333333E-01 -3.75000000E-01 -2.50000000E-02
3.33333333E-01 -2.50000000E-01 -5.00000000E-02
3.33333333E-01 -1.25000000E-01 -7.50000000E-02
0.00000000E+00 0.00000000E+00 -3.00000000E-01
0.00000000E+00 1.25000000E-01 -3.25000000E-01
0.00000000E+00 2.50000000E-01 -3.50000000E-01
0.00000000E+00 3.75000000E-01 -3.75000000E-01
0.00000000E+00 5.00000000E-01 -4.00000000E-01
0.00000000E+00 -3.75000000E-01 -4.25000000E-01
0.00000000E+00 -2.50000000E-01 -4.50000000E-01
0.00000000E+00 -1.25000000E-01 -4.75000000E-01
1.66666667E-01 0.00000000E+00 -2.00000000E-01
1.66666667E-01 1.25000000E-01 -2.25000000E-01
1.66666667E-01 2.50000000E-01 -2.50000000E-01
1.66666667E-01 3.75000000E-01 -2.75000000E-01
1.66666667E-01 5.00000000E-01 -3.00000000E-01
1.66666667E-01 -3.75000000E-01 -3.25000000E-01
1.66666667E-01 -2.50000000E-01 -3.50000000E-01
1.66666667E-01 -1.25000000E-01 -3.75000000E-01
3.33333333E-01 0.00000000E+00 -1.00000000E-01
3.33333333E-01 1.25000000E-01 -1.25000000E-01
3.33333333E-01 2.50000000E-01 -1.50000000E-01
3.33333333E-01 3.75000000E-01 -1.75000000E-01
3.33333333E-01 5.00000000E-01 -2.00000000E-01
3.33333333E-01 -3.75000000E-01 -2.25000000E-01
3.33333333E-01 -2.50000000E-01 -2.50000000E-01
3.33333333E-01 -1.25000000E-01 -2.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-02
5.00000000E-01 2.50000000E-01 -5.00000000E-02
5.00000000E-01 3.75000000E-01 -7.50000000E-02
5.00000000E-01 5.00000000E-01 -1.00000000E-01
5.00000000E-01 -3.75000000E-01 -1.25000000E-01
kpt42 8.33333333E-02 2.08333333E-02 8.33333333E-02
2.50000000E-01 2.08333333E-02 8.33333333E-02
4.16666667E-01 2.08333333E-02 8.33333333E-02
8.33333333E-02 1.45833333E-01 8.33333333E-02
2.50000000E-01 1.45833333E-01 8.33333333E-02
4.16666667E-01 1.45833333E-01 8.33333333E-02
8.33333333E-02 2.70833333E-01 8.33333333E-02
2.50000000E-01 2.70833333E-01 8.33333333E-02
4.16666667E-01 2.70833333E-01 8.33333333E-02
8.33333333E-02 3.95833333E-01 8.33333333E-02
2.50000000E-01 3.95833333E-01 8.33333333E-02
4.16666667E-01 3.95833333E-01 8.33333333E-02
8.33333333E-02 6.25000000E-02 2.50000000E-01
2.50000000E-01 6.25000000E-02 2.50000000E-01
4.16666667E-01 6.25000000E-02 2.50000000E-01
8.33333333E-02 1.87500000E-01 2.50000000E-01
2.50000000E-01 1.87500000E-01 2.50000000E-01
4.16666667E-01 1.87500000E-01 2.50000000E-01
8.33333333E-02 3.12500000E-01 2.50000000E-01
2.50000000E-01 3.12500000E-01 2.50000000E-01
4.16666667E-01 3.12500000E-01 2.50000000E-01
8.33333333E-02 -1.87500000E-01 2.50000000E-01
2.50000000E-01 -1.87500000E-01 2.50000000E-01
4.16666667E-01 -1.87500000E-01 2.50000000E-01
8.33333333E-02 1.04166667E-01 4.16666667E-01
2.50000000E-01 1.04166667E-01 4.16666667E-01
4.16666667E-01 1.04166667E-01 4.16666667E-01
8.33333333E-02 2.29166667E-01 4.16666667E-01
2.50000000E-01 2.29166667E-01 4.16666667E-01
4.16666667E-01 2.29166667E-01 4.16666667E-01
8.33333333E-02 -3.95833333E-01 4.16666667E-01
2.50000000E-01 -3.95833333E-01 4.16666667E-01
4.16666667E-01 -3.95833333E-01 4.16666667E-01
8.33333333E-02 -2.70833333E-01 4.16666667E-01
2.50000000E-01 -2.70833333E-01 4.16666667E-01
4.16666667E-01 -2.70833333E-01 4.16666667E-01
kpt43 8.33333333E-02 2.08333333E-02 8.33333333E-02
2.50000000E-01 2.08333333E-02 8.33333333E-02
4.16666667E-01 2.08333333E-02 8.33333333E-02
8.33333333E-02 1.45833333E-01 8.33333333E-02
2.50000000E-01 1.45833333E-01 8.33333333E-02
4.16666667E-01 1.45833333E-01 8.33333333E-02
8.33333333E-02 2.70833333E-01 8.33333333E-02
2.50000000E-01 2.70833333E-01 8.33333333E-02
4.16666667E-01 2.70833333E-01 8.33333333E-02
8.33333333E-02 3.95833333E-01 8.33333333E-02
2.50000000E-01 3.95833333E-01 8.33333333E-02
4.16666667E-01 3.95833333E-01 8.33333333E-02
8.33333333E-02 6.25000000E-02 2.50000000E-01
2.50000000E-01 6.25000000E-02 2.50000000E-01
4.16666667E-01 6.25000000E-02 2.50000000E-01
8.33333333E-02 1.87500000E-01 2.50000000E-01
2.50000000E-01 1.87500000E-01 2.50000000E-01
4.16666667E-01 1.87500000E-01 2.50000000E-01
8.33333333E-02 3.12500000E-01 2.50000000E-01
2.50000000E-01 3.12500000E-01 2.50000000E-01
4.16666667E-01 3.12500000E-01 2.50000000E-01
8.33333333E-02 -1.87500000E-01 2.50000000E-01
2.50000000E-01 -1.87500000E-01 2.50000000E-01
4.16666667E-01 -1.87500000E-01 2.50000000E-01
8.33333333E-02 1.04166667E-01 4.16666667E-01
2.50000000E-01 1.04166667E-01 4.16666667E-01
4.16666667E-01 1.04166667E-01 4.16666667E-01
8.33333333E-02 2.29166667E-01 4.16666667E-01
2.50000000E-01 2.29166667E-01 4.16666667E-01
4.16666667E-01 2.29166667E-01 4.16666667E-01
8.33333333E-02 -3.95833333E-01 4.16666667E-01
2.50000000E-01 -3.95833333E-01 4.16666667E-01
4.16666667E-01 -3.95833333E-01 4.16666667E-01
8.33333333E-02 -2.70833333E-01 4.16666667E-01
2.50000000E-01 -2.70833333E-01 4.16666667E-01
4.16666667E-01 -2.70833333E-01 4.16666667E-01
kpt44 1.00000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 1.66666667E-01 0.00000000E+00
1.00000000E-01 3.33333333E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 0.00000000E+00
1.00000000E-01 1.66666667E-01 1.66666667E-01
1.00000000E-01 3.33333333E-01 1.66666667E-01
1.00000000E-01 3.33333333E-01 3.33333333E-01
3.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 1.66666667E-01 0.00000000E+00
3.00000000E-01 3.33333333E-01 0.00000000E+00
3.00000000E-01 5.00000000E-01 0.00000000E+00
3.00000000E-01 1.66666667E-01 1.66666667E-01
3.00000000E-01 3.33333333E-01 1.66666667E-01
3.00000000E-01 3.33333333E-01 3.33333333E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
kpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 2.00000000E-01 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 1.00000000E-01 1.00000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
2.00000000E-01 0.00000000E+00 2.00000000E-01
1.00000000E-01 1.00000000E-01 3.00000000E-01
0.00000000E+00 2.00000000E-01 4.00000000E-01
2.00000000E-01 0.00000000E+00 4.00000000E-01
1.00000000E-01 1.00000000E-01 5.00000000E-01
0.00000000E+00 2.00000000E-01 -4.00000000E-01
2.00000000E-01 0.00000000E+00 -4.00000000E-01
1.00000000E-01 1.00000000E-01 -3.00000000E-01
0.00000000E+00 2.00000000E-01 -2.00000000E-01
2.00000000E-01 0.00000000E+00 -2.00000000E-01
1.00000000E-01 1.00000000E-01 -1.00000000E-01
0.00000000E+00 4.00000000E-01 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
1.00000000E-01 3.00000000E-01 1.00000000E-01
0.00000000E+00 4.00000000E-01 2.00000000E-01
4.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 1.00000000E-01 1.00000000E-01
2.00000000E-01 2.00000000E-01 2.00000000E-01
1.00000000E-01 3.00000000E-01 3.00000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
4.00000000E-01 0.00000000E+00 2.00000000E-01
3.00000000E-01 1.00000000E-01 3.00000000E-01
2.00000000E-01 2.00000000E-01 4.00000000E-01
1.00000000E-01 3.00000000E-01 5.00000000E-01
0.00000000E+00 4.00000000E-01 -4.00000000E-01
4.00000000E-01 0.00000000E+00 4.00000000E-01
3.00000000E-01 1.00000000E-01 5.00000000E-01
2.00000000E-01 2.00000000E-01 -4.00000000E-01
1.00000000E-01 3.00000000E-01 -3.00000000E-01
0.00000000E+00 4.00000000E-01 -2.00000000E-01
4.00000000E-01 0.00000000E+00 -4.00000000E-01
3.00000000E-01 1.00000000E-01 -3.00000000E-01
2.00000000E-01 2.00000000E-01 -2.00000000E-01
1.00000000E-01 3.00000000E-01 -1.00000000E-01
4.00000000E-01 0.00000000E+00 -2.00000000E-01
3.00000000E-01 1.00000000E-01 -1.00000000E-01
2.00000000E-01 4.00000000E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 1.00000000E-01
4.00000000E-01 2.00000000E-01 0.00000000E+00
3.00000000E-01 3.00000000E-01 1.00000000E-01
2.00000000E-01 4.00000000E-01 2.00000000E-01
1.00000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 1.00000000E-01 1.00000000E-01
kpt52 5.00000000E-01 0.00000000E+00 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
-3.12500000E-01 6.25000000E-02 -1.25000000E-01
-6.25000000E-02 6.25000000E-02 -2.50000000E-01
-1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
1.87500000E-01 6.25000000E-02 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
4.37500000E-01 6.25000000E-02 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-3.12500000E-01 6.25000000E-02 -3.75000000E-01
-3.75000000E-01 1.25000000E-01 -2.50000000E-01
-4.37500000E-01 1.87500000E-01 -1.25000000E-01
-6.25000000E-02 6.25000000E-02 5.00000000E-01
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
-1.87500000E-01 1.87500000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -1.25000000E-01
-6.25000000E-02 3.12500000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
1.87500000E-01 6.25000000E-02 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -2.50000000E-01
4.37500000E-01 6.25000000E-02 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.12500000E-01 1.87500000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
-3.12500000E-01 6.25000000E-02 3.75000000E-01
-3.75000000E-01 1.25000000E-01 5.00000000E-01
-4.37500000E-01 1.87500000E-01 -3.75000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
4.37500000E-01 3.12500000E-01 -1.25000000E-01
-1.87500000E-01 1.87500000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -3.75000000E-01
-3.12500000E-01 3.12500000E-01 -2.50000000E-01
-3.75000000E-01 3.75000000E-01 -1.25000000E-01
-1.25000000E-01 3.75000000E-01 -2.50000000E-01
-1.87500000E-01 4.37500000E-01 -1.25000000E-01
1.87500000E-01 6.25000000E-02 3.75000000E-01
1.25000000E-01 1.25000000E-01 5.00000000E-01
4.37500000E-01 6.25000000E-02 2.50000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
3.12500000E-01 1.87500000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.37500000E-01 1.87500000E-01 3.75000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
4.37500000E-01 3.12500000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 -2.50000000E-01
-6.25000000E-02 6.25000000E-02 0.00000000E+00
kpt53 -8.33333333E-02 6.25000000E-02 -1.87500000E-01
-8.33333333E-02 1.87500000E-01 -6.25000000E-02
-8.33333333E-02 2.08333333E-02 -3.95833333E-01
-8.33333333E-02 1.45833333E-01 -2.70833333E-01
-8.33333333E-02 2.70833333E-01 -1.45833333E-01
-8.33333333E-02 3.95833333E-01 -2.08333333E-02
-8.33333333E-02 1.04166667E-01 -4.79166667E-01
-8.33333333E-02 2.29166667E-01 -3.54166667E-01
-8.33333333E-02 3.54166667E-01 -2.29166667E-01
-8.33333333E-02 4.79166667E-01 -1.04166667E-01
-8.33333333E-02 6.25000000E-02 3.12500000E-01
-8.33333333E-02 1.87500000E-01 4.37500000E-01
-8.33333333E-02 3.12500000E-01 -4.37500000E-01
-8.33333333E-02 4.37500000E-01 -3.12500000E-01
-8.33333333E-02 -4.37500000E-01 -1.87500000E-01
-8.33333333E-02 -3.12500000E-01 -6.25000000E-02
-8.33333333E-02 2.08333333E-02 1.04166667E-01
-8.33333333E-02 1.45833333E-01 2.29166667E-01
-8.33333333E-02 2.70833333E-01 3.54166667E-01
-8.33333333E-02 3.95833333E-01 4.79166667E-01
-8.33333333E-02 -4.79166667E-01 -3.95833333E-01
-8.33333333E-02 -3.54166667E-01 -2.70833333E-01
-8.33333333E-02 -2.29166667E-01 -1.45833333E-01
-8.33333333E-02 -1.04166667E-01 -2.08333333E-02
-2.50000000E-01 6.25000000E-02 -1.87500000E-01
-2.50000000E-01 1.87500000E-01 -6.25000000E-02
-2.50000000E-01 2.08333333E-02 -3.95833333E-01
-2.50000000E-01 1.45833333E-01 -2.70833333E-01
-2.50000000E-01 2.70833333E-01 -1.45833333E-01
-2.50000000E-01 3.95833333E-01 -2.08333333E-02
-2.50000000E-01 1.04166667E-01 -4.79166667E-01
-2.50000000E-01 2.29166667E-01 -3.54166667E-01
-2.50000000E-01 3.54166667E-01 -2.29166667E-01
-2.50000000E-01 4.79166667E-01 -1.04166667E-01
-2.50000000E-01 6.25000000E-02 3.12500000E-01
-2.50000000E-01 1.87500000E-01 4.37500000E-01
-2.50000000E-01 3.12500000E-01 -4.37500000E-01
-2.50000000E-01 4.37500000E-01 -3.12500000E-01
-2.50000000E-01 -4.37500000E-01 -1.87500000E-01
-2.50000000E-01 -3.12500000E-01 -6.25000000E-02
-2.50000000E-01 2.08333333E-02 1.04166667E-01
-2.50000000E-01 1.45833333E-01 2.29166667E-01
-2.50000000E-01 2.70833333E-01 3.54166667E-01
-2.50000000E-01 3.95833333E-01 4.79166667E-01
-2.50000000E-01 -4.79166667E-01 -3.95833333E-01
-2.50000000E-01 -3.54166667E-01 -2.70833333E-01
-2.50000000E-01 -2.29166667E-01 -1.45833333E-01
-2.50000000E-01 -1.04166667E-01 -2.08333333E-02
-4.16666667E-01 6.25000000E-02 -1.87500000E-01
-4.16666667E-01 1.87500000E-01 -6.25000000E-02
kpt54 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 2.50000000E-01 2.50000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt61 8.33333333E-02 8.33333333E-02 -4.16666667E-02
8.33333333E-02 3.33333333E-01 -4.16666667E-02
8.33333333E-02 2.08333333E-01 -1.66666667E-01
8.33333333E-02 8.33333333E-02 -2.91666667E-01
8.33333333E-02 -4.16666667E-01 -4.16666667E-02
8.33333333E-02 4.58333333E-01 -1.66666667E-01
8.33333333E-02 3.33333333E-01 -2.91666667E-01
8.33333333E-02 2.08333333E-01 -4.16666667E-01
8.33333333E-02 8.33333333E-02 4.58333333E-01
8.33333333E-02 -1.66666667E-01 -4.16666667E-02
8.33333333E-02 -2.91666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 -2.91666667E-01
8.33333333E-02 4.58333333E-01 -4.16666667E-01
8.33333333E-02 3.33333333E-01 4.58333333E-01
8.33333333E-02 2.08333333E-01 3.33333333E-01
8.33333333E-02 8.33333333E-02 2.08333333E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 -2.50000000E-01 -1.25000000E-01
2.50000000E-01 -3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
4.16666667E-01 4.16666667E-02 -8.33333333E-02
4.16666667E-01 2.91666667E-01 -8.33333333E-02
4.16666667E-01 1.66666667E-01 -2.08333333E-01
4.16666667E-01 4.16666667E-02 -3.33333333E-01
4.16666667E-01 -4.58333333E-01 -8.33333333E-02
4.16666667E-01 4.16666667E-01 -2.08333333E-01
4.16666667E-01 2.91666667E-01 -3.33333333E-01
4.16666667E-01 1.66666667E-01 -4.58333333E-01
4.16666667E-01 4.16666667E-02 4.16666667E-01
4.16666667E-01 -2.08333333E-01 -8.33333333E-02
4.16666667E-01 -3.33333333E-01 -2.08333333E-01
4.16666667E-01 -4.58333333E-01 -3.33333333E-01
4.16666667E-01 4.16666667E-01 -4.58333333E-01
4.16666667E-01 2.91666667E-01 4.16666667E-01
4.16666667E-01 1.66666667E-01 2.91666667E-01
4.16666667E-01 4.16666667E-02 1.66666667E-01
kpt62 8.33333333E-02 8.33333333E-02 -4.16666667E-02
8.33333333E-02 3.33333333E-01 -4.16666667E-02
8.33333333E-02 2.08333333E-01 -1.66666667E-01
8.33333333E-02 8.33333333E-02 -2.91666667E-01
8.33333333E-02 -4.16666667E-01 -4.16666667E-02
8.33333333E-02 4.58333333E-01 -1.66666667E-01
8.33333333E-02 3.33333333E-01 -2.91666667E-01
8.33333333E-02 2.08333333E-01 -4.16666667E-01
8.33333333E-02 8.33333333E-02 4.58333333E-01
8.33333333E-02 -1.66666667E-01 -4.16666667E-02
8.33333333E-02 -2.91666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 -2.91666667E-01
8.33333333E-02 4.58333333E-01 -4.16666667E-01
8.33333333E-02 3.33333333E-01 4.58333333E-01
8.33333333E-02 2.08333333E-01 3.33333333E-01
8.33333333E-02 8.33333333E-02 2.08333333E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 -2.50000000E-01 -1.25000000E-01
2.50000000E-01 -3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
4.16666667E-01 4.16666667E-02 -8.33333333E-02
4.16666667E-01 2.91666667E-01 -8.33333333E-02
4.16666667E-01 1.66666667E-01 -2.08333333E-01
4.16666667E-01 4.16666667E-02 -3.33333333E-01
4.16666667E-01 -4.58333333E-01 -8.33333333E-02
4.16666667E-01 4.16666667E-01 -2.08333333E-01
4.16666667E-01 2.91666667E-01 -3.33333333E-01
4.16666667E-01 1.66666667E-01 -4.58333333E-01
4.16666667E-01 4.16666667E-02 4.16666667E-01
4.16666667E-01 -2.08333333E-01 -8.33333333E-02
4.16666667E-01 -3.33333333E-01 -2.08333333E-01
4.16666667E-01 -4.58333333E-01 -3.33333333E-01
4.16666667E-01 4.16666667E-01 -4.58333333E-01
4.16666667E-01 2.91666667E-01 4.16666667E-01
4.16666667E-01 1.66666667E-01 2.91666667E-01
4.16666667E-01 4.16666667E-02 1.66666667E-01
kpt63 -3.33333333E-01 -4.16666667E-02 -4.16666667E-02
-1.66666667E-01 -8.33333333E-02 -8.33333333E-02
-3.33333333E-01 4.58333333E-01 -4.16666667E-02
-1.66666667E-01 -3.33333333E-01 -8.33333333E-02
-1.66666667E-01 4.16666667E-01 -8.33333333E-02
0.00000000E+00 -1.25000000E-01 -1.25000000E-01
0.00000000E+00 -3.75000000E-01 -1.25000000E-01
1.66666667E-01 -1.66666667E-01 -1.66666667E-01
1.66666667E-01 -4.16666667E-01 -1.66666667E-01
3.33333333E-01 -2.08333333E-01 -2.08333333E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 -3.75000000E-01 -3.75000000E-01
1.66666667E-01 -4.16666667E-01 -4.16666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt64 -3.33333333E-01 -4.16666667E-02 -4.16666667E-02
-1.66666667E-01 -8.33333333E-02 -8.33333333E-02
-3.33333333E-01 4.58333333E-01 -4.16666667E-02
-1.66666667E-01 -3.33333333E-01 -8.33333333E-02
-1.66666667E-01 4.16666667E-01 -8.33333333E-02
0.00000000E+00 -1.25000000E-01 -1.25000000E-01
0.00000000E+00 -3.75000000E-01 -1.25000000E-01
1.66666667E-01 -1.66666667E-01 -1.66666667E-01
1.66666667E-01 -4.16666667E-01 -1.66666667E-01
3.33333333E-01 -2.08333333E-01 -2.08333333E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 -3.75000000E-01 -3.75000000E-01
1.66666667E-01 -4.16666667E-01 -4.16666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
6.66666667E-02 4.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 0.00000000E+00
1.33333333E-01 3.00000000E-01 1.25000000E-01
6.66666667E-02 4.00000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.66666667E-01 1.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 2.50000000E-01
1.33333333E-01 3.00000000E-01 3.75000000E-01
6.66666667E-02 4.00000000E-01 5.00000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
2.66666667E-01 1.00000000E-01 3.75000000E-01
2.00000000E-01 2.00000000E-01 5.00000000E-01
1.33333333E-01 3.00000000E-01 -3.75000000E-01
6.66666667E-02 4.00000000E-01 -2.50000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
2.00000000E-01 2.00000000E-01 -2.50000000E-01
1.33333333E-01 3.00000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -2.50000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
1.33333333E-01 -2.00000000E-01 0.00000000E+00
6.66666667E-02 -1.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 0.00000000E+00
2.00000000E-01 -3.00000000E-01 1.25000000E-01
1.33333333E-01 -2.00000000E-01 2.50000000E-01
6.66666667E-02 -1.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 2.50000000E-01
2.00000000E-01 -3.00000000E-01 3.75000000E-01
1.33333333E-01 -2.00000000E-01 5.00000000E-01
6.66666667E-02 -1.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 0.00000000E+00
4.66666667E-01 3.00000000E-01 1.25000000E-01
4.00000000E-01 4.00000000E-01 2.50000000E-01
3.33333333E-01 5.00000000E-01 3.75000000E-01
2.66666667E-01 -4.00000000E-01 5.00000000E-01
2.00000000E-01 -3.00000000E-01 -3.75000000E-01
1.33333333E-01 -2.00000000E-01 -2.50000000E-01
6.66666667E-02 -1.00000000E-01 -1.25000000E-01
-4.00000000E-01 1.00000000E-01 1.25000000E-01
-4.66666667E-01 2.00000000E-01 2.50000000E-01
4.66666667E-01 3.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 5.00000000E-01
3.33333333E-01 5.00000000E-01 -3.75000000E-01
kpt72 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
6.66666667E-02 4.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 0.00000000E+00
1.33333333E-01 3.00000000E-01 1.25000000E-01
6.66666667E-02 4.00000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.66666667E-01 1.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 2.50000000E-01
1.33333333E-01 3.00000000E-01 3.75000000E-01
6.66666667E-02 4.00000000E-01 5.00000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
2.66666667E-01 1.00000000E-01 3.75000000E-01
2.00000000E-01 2.00000000E-01 5.00000000E-01
1.33333333E-01 3.00000000E-01 -3.75000000E-01
6.66666667E-02 4.00000000E-01 -2.50000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
2.00000000E-01 2.00000000E-01 -2.50000000E-01
1.33333333E-01 3.00000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -2.50000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
1.33333333E-01 -2.00000000E-01 0.00000000E+00
6.66666667E-02 -1.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 0.00000000E+00
2.00000000E-01 -3.00000000E-01 1.25000000E-01
1.33333333E-01 -2.00000000E-01 2.50000000E-01
6.66666667E-02 -1.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 2.50000000E-01
2.00000000E-01 -3.00000000E-01 3.75000000E-01
1.33333333E-01 -2.00000000E-01 5.00000000E-01
6.66666667E-02 -1.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 0.00000000E+00
4.66666667E-01 3.00000000E-01 1.25000000E-01
4.00000000E-01 4.00000000E-01 2.50000000E-01
3.33333333E-01 5.00000000E-01 3.75000000E-01
2.66666667E-01 -4.00000000E-01 5.00000000E-01
2.00000000E-01 -3.00000000E-01 -3.75000000E-01
1.33333333E-01 -2.00000000E-01 -2.50000000E-01
6.66666667E-02 -1.00000000E-01 -1.25000000E-01
-4.00000000E-01 1.00000000E-01 1.25000000E-01
-4.66666667E-01 2.00000000E-01 2.50000000E-01
4.66666667E-01 3.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 5.00000000E-01
3.33333333E-01 5.00000000E-01 -3.75000000E-01
kpt73 -6.66666667E-02 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 3.00000000E-01 -1.25000000E-01
-1.33333333E-01 2.00000000E-01 -2.50000000E-01
-6.66666667E-02 1.00000000E-01 -3.75000000E-01
-4.00000000E-01 1.00000000E-01 -1.25000000E-01
-3.33333333E-01 0.00000000E+00 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -1.25000000E-01
-6.66666667E-02 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -1.25000000E-01
-2.66666667E-01 4.00000000E-01 -2.50000000E-01
-2.00000000E-01 3.00000000E-01 -3.75000000E-01
-1.33333333E-01 2.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -1.25000000E-01
-4.66666667E-01 2.00000000E-01 -2.50000000E-01
-4.00000000E-01 1.00000000E-01 -3.75000000E-01
-3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 -2.00000000E-01 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -3.75000000E-01
-6.66666667E-02 -4.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -3.75000000E-01
-2.66666667E-01 4.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
-2.00000000E-01 -2.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 5.00000000E-01
-1.33333333E-01 2.00000000E-01 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
-6.66666667E-02 -4.00000000E-01 0.00000000E+00
-2.66666667E-01 4.00000000E-01 0.00000000E+00
-4.66666667E-01 2.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 -3.75000000E-01
-2.00000000E-01 -2.00000000E-01 0.00000000E+00
-4.00000000E-01 -4.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt74 -6.66666667E-02 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 3.00000000E-01 -1.25000000E-01
-1.33333333E-01 2.00000000E-01 -2.50000000E-01
-6.66666667E-02 1.00000000E-01 -3.75000000E-01
-4.00000000E-01 1.00000000E-01 -1.25000000E-01
-3.33333333E-01 0.00000000E+00 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -1.25000000E-01
-6.66666667E-02 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -1.25000000E-01
-2.66666667E-01 4.00000000E-01 -2.50000000E-01
-2.00000000E-01 3.00000000E-01 -3.75000000E-01
-1.33333333E-01 2.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -1.25000000E-01
-4.66666667E-01 2.00000000E-01 -2.50000000E-01
-4.00000000E-01 1.00000000E-01 -3.75000000E-01
-3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 -2.00000000E-01 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -3.75000000E-01
-6.66666667E-02 -4.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -3.75000000E-01
-2.66666667E-01 4.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
-2.00000000E-01 -2.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 5.00000000E-01
-1.33333333E-01 2.00000000E-01 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
-6.66666667E-02 -4.00000000E-01 0.00000000E+00
-2.66666667E-01 4.00000000E-01 0.00000000E+00
-4.66666667E-01 2.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 -3.75000000E-01
-2.00000000E-01 -2.00000000E-01 0.00000000E+00
-4.00000000E-01 -4.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptrlatt11 -3 4 4 3 -4 4 3 4 -4
kptrlatt12 0 5 5 4 0 5 4 5 0
kptrlatt13 4 0 5 4 5 0 0 5 5
kptrlatt14 -4 4 4 4 -4 4 4 4 -4
kptrlatt21 5 0 0 0 5 -5 -5 5 0
kptrlatt22 3 -3 3 6 0 -3 3 3 0
kptrlatt23 5 0 0 0 5 -5 -4 4 4
kptrlatt24 3 3 -3 -3 3 -3 -3 3 3
kptrlatt31 3 6 3 6 3 3 3 3 0
kptrlatt32 3 3 0 -3 0 -3 0 3 3
kptrlatt33 0 -3 -3 3 3 0 3 0 3
kptrlatt34 0 -3 -3 3 3 0 3 0 3
kptrlatt41 -3 9 5 3 1 5 3 -1 -5
kptrlatt42 6 0 0 0 8 4 0 0 6
kptrlatt43 6 0 0 0 8 4 0 0 6
kptrlatt44 0 6 0 0 0 6 5 0 0
kptrlatt51 0 5 5 5 0 5 5 5 0
kptrlatt52 -6 2 4 6 -2 4 -2 6 -4
kptrlatt53 0 4 4 0 6 -6 -6 0 0
kptrlatt54 -4 4 4 4 -4 4 4 4 -4
kptrlatt61 8 -4 -4 0 4 -4 6 0 0
kptrlatt62 8 -4 -4 0 4 -4 6 0 0
kptrlatt63 1 4 0 5 -4 0 -1 0 -4
kptrlatt64 1 4 0 5 -4 0 -1 0 -4
kptrlatt71 0 5 4 3 -3 4 3 2 0
kptrlatt72 0 5 4 3 -3 4 3 2 0
kptrlatt73 0 -5 -4 -3 -2 0 -3 3 -4
kptrlatt74 0 -5 -4 -3 -2 0 -3 3 -4
kptrlen11 3.00006000E+01
kptrlen12 3.20154806E+01
kptrlen13 3.20156759E+01
kptrlen14 3.46410162E+01
kptrlen21 3.53556926E+01
kptrlen22 3.00009750E+01
kptrlen23 3.53568417E+01
kptrlen24 3.00012500E+01
kptrlen31 3.00013500E+01
kptrlen32 3.00013500E+01
kptrlen33 3.00015000E+01
kptrlen34 3.00015000E+01
kptrlen41 3.10806059E+01
kptrlen42 3.00006000E+01
kptrlen43 3.00006000E+01
kptrlen44 3.00003000E+01
kptrlen51 3.21390925E+01
kptrlen52 3.06421066E+01
kptrlen53 3.00006000E+01
kptrlen54 3.25742453E+01
kptrlen61 3.44880000E+01
kptrlen62 3.44880000E+01
kptrlen63 3.15595110E+01
kptrlen64 3.15595110E+01
kptrlen71 3.02682466E+01
kptrlen72 3.02682466E+01
kptrlen73 3.02682466E+01
kptrlen74 3.02682466E+01
P mkmem11 98
P mkmem12 45
P mkmem13 30
P mkmem14 16
P mkmem21 63
P mkmem22 25
P mkmem23 18
P mkmem24 6
P mkmem31 28
P mkmem32 7
P mkmem33 5
P mkmem34 5
P mkmem41 122
P mkmem42 36
P mkmem43 36
P mkmem44 21
P mkmem51 126
P mkmem52 76
P mkmem53 72
P mkmem54 30
P mkmem61 48
P mkmem62 48
P mkmem63 16
P mkmem64 16
P mkmem71 61
P mkmem72 61
P mkmem73 40
P mkmem74 40
natom 1
nband11 3
nband12 3
nband13 3
nband14 3
nband21 3
nband22 3
nband23 3
nband24 3
nband31 3
nband32 3
nband33 3
nband34 3
nband41 3
nband42 3
nband43 3
nband44 3
nband51 3
nband52 3
nband53 3
nband54 3
nband61 3
nband62 3
nband63 3
nband64 3
nband71 3
nband72 3
nband73 3
nband74 3
ndtset 28
ngfft11 8 8 8
ngfft12 8 8 8
ngfft13 8 8 8
ngfft14 8 8 8
ngfft21 10 10 10
ngfft22 10 10 10
ngfft23 10 10 10
ngfft24 10 10 10
ngfft31 12 12 12
ngfft32 12 12 12
ngfft33 12 12 12
ngfft34 12 12 12
ngfft41 10 8 8
ngfft42 10 8 8
ngfft43 10 8 8
ngfft44 10 8 8
ngfft51 8 8 8
ngfft52 8 8 8
ngfft53 8 8 8
ngfft54 8 8 8
ngfft61 8 10 10
ngfft62 8 10 10
ngfft63 10 10 10
ngfft64 10 10 10
ngfft71 12 8 8
ngfft72 12 8 8
ngfft73 12 8 8
ngfft74 12 8 8
nkpt11 98
nkpt12 45
nkpt13 30
nkpt14 16
nkpt21 63
nkpt22 25
nkpt23 18
nkpt24 6
nkpt31 28
nkpt32 7
nkpt33 5
nkpt34 5
nkpt41 122
nkpt42 36
nkpt43 36
nkpt44 21
nkpt51 126
nkpt52 76
nkpt53 72
nkpt54 30
nkpt61 48
nkpt62 48
nkpt63 16
nkpt64 16
nkpt71 61
nkpt72 61
nkpt73 40
nkpt74 40
nline 1
nstep 2
nsym11 2
nsym12 8
nsym13 16
nsym14 48
nsym21 2
nsym22 8
nsym23 16
nsym24 48
nsym31 2
nsym32 16
nsym33 48
nsym34 48
nsym41 2
nsym42 8
nsym43 8
nsym44 24
nsym51 2
nsym52 4
nsym53 4
nsym54 12
nsym61 4
nsym62 4
nsym63 16
nsym64 16
nsym71 2
nsym72 2
nsym73 4
nsym74 4
ntypat 1
occ11 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 0.000000
occ13 2.000000 2.000000 0.000000
occ14 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 0.000000
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symrel71 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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symrel74 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons41 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons42 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons43 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons44 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons51 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons52 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons53 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons54 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons61 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons62 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons63 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons64 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons71 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons72 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons73 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons74 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tolsym11 1.00000000E-08
tolsym12 2.00000000E-05
tolsym13 5.00000000E-05
tolsym14 1.00000000E-04
tolsym21 1.00000000E-08
tolsym22 2.00000000E-05
tolsym23 5.00000000E-05
tolsym24 1.00000000E-04
tolsym31 1.00000000E-08
tolsym32 2.00000000E-05
tolsym33 5.00000000E-05
tolsym34 1.00000000E-04
tolsym41 1.00000000E-08
tolsym42 2.00000000E-05
tolsym43 5.00000000E-05
tolsym44 1.00000000E-04
tolsym51 1.00000000E-08
tolsym52 2.00000000E-05
tolsym53 5.00000000E-05
tolsym54 1.00000000E-04
tolsym61 1.00000000E-08
tolsym62 2.00000000E-05
tolsym63 5.00000000E-05
tolsym64 1.00000000E-04
tolsym71 1.00000000E-08
tolsym72 2.00000000E-05
tolsym73 5.00000000E-05
tolsym74 1.00000000E-04
tolwfr 1.00000000E-08
typat 1
wtk11 0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.00521 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042
wtk12 0.00500 0.01000 0.01000 0.01000 0.01000 0.04000
0.02000 0.02000 0.04000 0.02000 0.02000 0.02000
0.01000 0.02000 0.04000 0.02000 0.00500 0.04000
0.04000 0.04000 0.02000 0.01000 0.04000 0.04000
0.02000 0.01000 0.02000 0.02000 0.02000 0.01000
0.04000 0.04000 0.02000 0.02000 0.04000 0.04000
0.01000 0.02000 0.02000 0.01000 0.02000 0.02000
0.02000 0.02000 0.01000
wtk13 0.00500 0.01000 0.00500 0.02000 0.04000 0.04000
0.04000 0.02000 0.02000 0.02000 0.08000 0.04000
0.04000 0.08000 0.02000 0.02000 0.04000 0.04000
0.04000 0.08000 0.04000 0.04000 0.04000 0.02000
0.04000 0.04000 0.04000 0.02000 0.01000 0.01000
wtk14 0.02344 0.02344 0.09375 0.03125 0.04688 0.09375
0.09375 0.09375 0.04688 0.09375 0.09375 0.09375
0.02344 0.09375 0.03125 0.02344
wtk21 0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.00800 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600
wtk22 0.03704 0.00926 0.07407 0.07407 0.03704 0.07407
0.03704 0.03704 0.07407 0.01852 0.01852 0.07407
0.03704 0.03704 0.07407 0.03704 0.07407 0.01852
0.03704 0.01852 0.03704 0.01852 0.01852 0.01852
0.00926
wtk23 0.04000 0.08000 0.04000 0.08000 0.04000 0.08000
0.08000 0.08000 0.04000 0.08000 0.04000 0.04000
0.04000 0.02000 0.08000 0.08000 0.04000 0.02000
wtk24 0.07407 0.22222 0.22222 0.03704 0.22222 0.22222
wtk31 0.01852 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.01852
wtk32 0.14815 0.07407 0.14815 0.14815 0.03704 0.29630
0.14815
wtk33 0.14815 0.22222 0.03704 0.44444 0.14815
wtk34 0.14815 0.22222 0.03704 0.44444 0.14815
wtk41 0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833
wtk42 0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
wtk43 0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
wtk44 0.01111 0.06667 0.06667 0.03333 0.06667 0.13333
0.02222 0.01111 0.06667 0.06667 0.03333 0.06667
0.13333 0.02222 0.00556 0.03333 0.03333 0.01667
0.03333 0.06667 0.01111
wtk51 0.00400 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800
wtk52 0.01563 0.01563 0.01563 0.01563 0.01563 0.00781
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.00781 0.01563 0.01563
0.01563 0.01563 0.00781 0.01563 0.00781 0.01563
0.01563 0.01563 0.00781 0.01563 0.01563 0.01563
0.01563 0.01563 0.00781 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.00781 0.01563 0.01563
0.01563 0.00781 0.01563 0.01563 0.01563 0.01563
0.00781 0.00781
wtk53 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389
wtk54 0.02344 0.02344 0.04688 0.02344 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.04688
0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.00781 0.02344 0.02344 0.02344
0.02344 0.04688 0.04688 0.02344 0.00781 0.02344
wtk61 0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
wtk62 0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
wtk63 0.08333 0.02083 0.16667 0.08333 0.04167 0.04167
0.08333 0.08333 0.08333 0.08333 0.02083 0.08333
0.02083 0.04167 0.02083 0.04167
wtk64 0.08333 0.02083 0.16667 0.08333 0.04167 0.04167
0.08333 0.08333 0.08333 0.08333 0.02083 0.08333
0.02083 0.04167 0.02083 0.04167
wtk71 0.00833 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667
wtk72 0.00833 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667
wtk73 0.03333 0.03333 0.03333 0.03333 0.03333 0.03333
0.03333 0.03333 0.03333 0.03333 0.03333 0.01667
0.03333 0.03333 0.03333 0.01667 0.03333 0.03333
0.03333 0.01667 0.03333 0.03333 0.01667 0.03333
0.01667 0.03333 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.00833
wtk74 0.03333 0.03333 0.03333 0.03333 0.03333 0.03333
0.03333 0.03333 0.03333 0.03333 0.03333 0.01667
0.03333 0.03333 0.03333 0.01667 0.03333 0.03333
0.03333 0.01667 0.03333 0.03333 0.01667 0.03333
0.01667 0.03333 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.00833
outvars : Printing only first 50 k-points.
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
chkinp: Checking input parameters for consistency, jdtset= 34.
chkinp: Checking input parameters for consistency, jdtset= 41.
chkinp: Checking input parameters for consistency, jdtset= 42.
chkinp: Checking input parameters for consistency, jdtset= 43.
chkinp: Checking input parameters for consistency, jdtset= 44.
chkinp: Checking input parameters for consistency, jdtset= 51.
chkinp: Checking input parameters for consistency, jdtset= 52.
chkinp: Checking input parameters for consistency, jdtset= 53.
chkinp: Checking input parameters for consistency, jdtset= 54.
chkinp: Checking input parameters for consistency, jdtset= 61.
chkinp: Checking input parameters for consistency, jdtset= 62.
chkinp: Checking input parameters for consistency, jdtset= 63.
chkinp: Checking input parameters for consistency, jdtset= 64.
chkinp: Checking input parameters for consistency, jdtset= 71.
chkinp: Checking input parameters for consistency, jdtset= 72.
chkinp: Checking input parameters for consistency, jdtset= 73.
chkinp: Checking input parameters for consistency, jdtset= 74.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 98, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0001000 0.0000000 0.0000000 G(1)= 0.1999960 -0.0000035 0.0000000
R(2)= 0.0000873 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000035
R(3)= 0.0000000 -0.0000873 4.9999000 G(3)= 0.0000000 0.0000000 0.2000040
Unit cell volume ucvol= 1.2500000E+02 bohr^3
Angles (23,13,12)= 9.00010000E+01 9.00000000E+01 8.99990000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.51322
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158147 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
3.70361412E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 17.010 16.939
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3105906089969 -5.311E+00 4.189E-02 4.032E+00
ETOT 2 -5.3359538751440 -2.536E-02 8.366E-03 9.378E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.18513878E-03 sigma(3 2)= 1.42598079E-05
sigma(2 2)= 1.88748198E-03 sigma(3 1)= 5.52963970E-06
sigma(3 3)= 1.73835836E-03 sigma(2 1)= -1.81182528E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 8.366E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0001000, 0.0000000, 0.0000000, ]
- [ 0.0000873, 5.0000000, 0.0000000, ]
- [ 0.0000000, -0.0000873, 4.9999000, ]
lattice_lengths: [ 5.00010, 5.00000, 4.99990, ]
lattice_angles: [ 90.001, 90.000, 89.999, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.536E-02, res2: 9.378E-02, residm: 8.366E-03, diffor: null, }
etotal : -5.33595388E+00
entropy : 0.00000000E+00
fermie : 2.41638746E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.18513878E-03, -1.81182528E-05, 5.52963970E-06, ]
- [ -1.81182528E-05, 1.88748198E-03, 1.42598079E-05, ]
- [ 5.52963970E-06, 1.42598079E-05, 1.73835836E-03, ]
pressure_GPa: -5.6988E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.27978824
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.135E-05; max= 83.665E-04
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= 5.000100000000 5.000000000000 4.999900000000 bohr
= 2.645938960671 2.645886042950 2.645833125229 angstroms
prteigrs : about to open file t13o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.24164 Average Vxc (hartree)= -0.34953
Eigenvalues (hartree) for nkpt= 98 k points:
kpt# 1, nband= 3, wtk= 0.01042, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.46591 0.24164 0.37370
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 1.68978475506385E+00
hartree : 2.73843354810676E-01
xc : -1.62332198197642E+00
Ewald energy : -4.53967596655234E+00
psp_core : 2.96289129692827E-02
local_psp : -2.39622750863586E+00
non_local_psp : 1.23001455917677E+00
total_energy : -5.33595387514405E+00
total_energy_eV : -1.45198689155799E+02
band_energy : -5.69616368189415E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.18513878E-03 sigma(3 2)= 1.42598079E-05
sigma(2 2)= 1.88748198E-03 sigma(3 1)= 5.52963970E-06
sigma(3 3)= 1.73835836E-03 sigma(2 1)= -1.81182528E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.6988E+01 GPa]
- sigma(1 1)= 6.42889917E+01 sigma(3 2)= 4.19537961E-01
- sigma(2 2)= 5.55316278E+01 sigma(3 1)= 1.62687589E-01
- sigma(3 3)= 5.11442601E+01 sigma(2 1)= -5.33057311E-01
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 45, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0001000 0.0000000 0.0000000 G(1)= 0.1999960 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000873 G(2)= 0.0000000 0.2000000 0.0000035
R(3)= 0.0000000 -0.0000873 4.9999000 G(3)= 0.0000000 -0.0000035 0.2000040
Unit cell volume ucvol= 1.2500000E+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= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.51322
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158147 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 16.745 16.671
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3051861869110 -5.305E+00 4.211E-02 4.061E+00
ETOT 2 -5.3301334156892 -2.495E-02 8.333E-03 9.766E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.86979071E-03 sigma(3 2)= 5.76114608E-09
sigma(2 2)= 2.19409133E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.86400197E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 8.333E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0001000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000873, ]
- [ 0.0000000, -0.0000873, 4.9999000, ]
lattice_lengths: [ 5.00010, 5.00000, 4.99990, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.495E-02, res2: 9.766E-02, residm: 8.333E-03, diffor: null, }
etotal : -5.33013342E+00
entropy : 0.00000000E+00
fermie : 3.59029480E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.86979071E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.19409133E-03, 5.76114608E-09, ]
- [ 0.00000000E+00, 5.76114608E-09, 1.86400197E-03, ]
pressure_GPa: -5.8135E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.27759874
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.458E-05; max= 83.332E-04
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= 5.000100000000 5.000000000000 4.999900000000 bohr
= 2.645938960671 2.645886042950 2.645833125229 angstroms
prteigrs : about to open file t13o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.35903 Average Vxc (hartree)= -0.34962
Eigenvalues (hartree) for nkpt= 45 k points:
kpt# 1, nband= 3, wtk= 0.00500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.47410 0.35903 0.36333
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 1.69180056601197E+00
hartree : 2.71898411109740E-01
xc : -1.62206948061840E+00
Ewald energy : -4.53967596593065E+00
psp_core : 2.96289129602572E-02
local_psp : -2.37823648619802E+00
non_local_psp : 1.21652062697593E+00
total_energy : -5.33013341568917E+00
total_energy_eV : -1.45040306399331E+02
band_energy : -5.64412720093104E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.86979071E-03 sigma(3 2)= 5.76114608E-09
sigma(2 2)= 2.19409133E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.86400197E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.8135E+01 GPa]
- sigma(1 1)= 5.50111327E+01 sigma(3 2)= 1.69498741E-04
- sigma(2 2)= 6.45523847E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.48408222E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 30, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0001000 0.0000000 0.0000000 G(1)= 0.1999960 0.0000000 0.0000000
R(2)= 0.0000000 4.9999500 0.0000000 G(2)= 0.0000000 0.2000020 0.0000000
R(3)= 0.0000000 0.0000000 4.9999500 G(3)= 0.0000000 0.0000000 0.2000020
Unit cell volume ucvol= 1.2500000E+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= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.51322
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158147 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 16.745 16.671
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3050156551709 -5.305E+00 3.431E-02 4.068E+00
ETOT 2 -5.3301788947436 -2.516E-02 8.327E-03 9.500E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.87298513E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.02656568E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.02656568E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 8.327E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0001000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9999500, 0.0000000, ]
- [ 0.0000000, 0.0000000, 4.9999500, ]
lattice_lengths: [ 5.00010, 4.99995, 4.99995, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.516E-02, res2: 9.500E-02, residm: 8.327E-03, diffor: null, }
etotal : -5.33017889E+00
entropy : 0.00000000E+00
fermie : 3.58964002E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.87298513E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.02656568E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.02656568E-03, ]
pressure_GPa: -5.8117E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.27762728
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.159E-05; max= 83.266E-04
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= 5.000100000000 4.999950000000 4.999950000000 bohr
= 2.645938960671 2.645859584090 2.645859584090 angstroms
prteigrs : about to open file t13o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.35896 Average Vxc (hartree)= -0.34962
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 3, wtk= 0.00500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.47420 0.35896 0.36333
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 1.69183843623414E+00
hartree : 2.71865511542373E-01
xc : -1.62205459597577E+00
Ewald energy : -4.53967596624029E+00
psp_core : 2.96289129572943E-02
local_psp : -2.37844516794378E+00
non_local_psp : 1.21666397468240E+00
total_energy : -5.33017889474363E+00
total_energy_eV : -1.45041543947339E+02
band_energy : -5.64716760904320E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.87298513E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.02656568E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.02656568E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.8117E+01 GPa]
- sigma(1 1)= 5.51051158E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.96236108E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.96236108E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 16, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000873 G(2)= 0.0000000 0.2000000 0.0000035
R(3)= 0.0000000 -0.0000873 5.0000000 G(3)= 0.0000000 -0.0000035 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.51327
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.158273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 17.141 17.069
================================================================================
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3114338892998 -5.311E+00 2.874E-02 4.015E+00
ETOT 2 -5.3371865040083 -2.575E-02 4.918E-03 8.369E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.90002272E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.90002272E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.90002272E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 4.918E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 14, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000873, ]
- [ 0.0000000, -0.0000873, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.575E-02, res2: 8.369E-02, residm: 4.918E-03, diffor: null, }
etotal : -5.33718650E+00
entropy : 0.00000000E+00
fermie : 2.41196847E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.90002272E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.90002272E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.90002272E-03, ]
pressure_GPa: -5.5901E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.28708995
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.331E-05; max= 49.181E-04
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= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
prteigrs : about to open file t13o_DS14_EIG
Fermi (or HOMO) energy (hartree) = 0.24120 Average Vxc (hartree)= -0.34938
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 3, wtk= 0.02344, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.46581 0.24120 0.37396
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 1.69681140512814E+00
hartree : 2.76588484853563E-01
xc : -1.62472078386013E+00
Ewald energy : -4.53967596716904E+00
psp_core : 2.96289129484057E-02
local_psp : -2.41077404370641E+00
non_local_psp : 1.23495548779713E+00
total_energy : -5.33718650400834E+00
total_energy_eV : -1.45232230692982E+02
band_energy : -5.70378608611314E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.90002272E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.90002272E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.90002272E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.5901E+01 GPa]
- sigma(1 1)= 5.59005890E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.59005890E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.59005890E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 63, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 36, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000500 5.0002000 5.0002500 G(1)= -0.0999995 0.0999995 0.0999925
R(2)= 5.0002000 0.0002500 5.0003000 G(2)= 0.0999995 -0.0999975 0.0999955
R(3)= 5.0002500 5.0003000 -0.0000500 G(3)= 0.0999925 0.0999955 -0.0999955
Unit cell volume ucvol= 2.5003125E+02 bohr^3
Angles (23,13,12)= 5.99991730E+01 6.00000000E+01 5.99975191E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24342
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.516469 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.600 33.571
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2461449794619 -5.246E+00 3.678E-02 7.701E+00
ETOT 2 -5.2979869976782 -5.184E-02 4.185E-03 1.837E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.30409432E-03 sigma(3 2)= -4.18867450E-06
sigma(2 2)= 1.26328875E-03 sigma(3 1)= -7.06786934E-07
sigma(3 3)= 1.29813547E-03 sigma(2 1)= 2.38048153E-06
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 4.185E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000500, 5.0002000, 5.0002500, ]
- [ 5.0002000, 0.0002500, 5.0003000, ]
- [ 5.0002500, 5.0003000, -0.0000500, ]
lattice_lengths: [ 7.07139, 7.07142, 7.07146, ]
lattice_angles: [ 59.999, 60.000, 59.998, ] # degrees, (23, 13, 12)
lattice_volume: 2.5003125E+02
convergence: {deltae: -5.184E-02, res2: 1.837E-01, residm: 4.185E-03, diffor: null, }
etotal : -5.29798700E+00
entropy : 0.00000000E+00
fermie : 4.49464957E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.30409432E-03, 2.38048153E-06, -7.06786934E-07, ]
- [ 2.38048153E-06, 1.26328875E-03, -4.18867450E-06, ]
- [ -7.06786934E-07, -4.18867450E-06, 1.29813547E-03, ]
pressure_GPa: -3.7909E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.05077971
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.888E-05; max= 41.847E-04
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= 5.000100000000 5.000000000000 4.999900000000 bohr
= 2.645938960671 2.645886042950 2.645833125229 angstroms
prteigrs : about to open file t13o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.04495 Average Vxc (hartree)= -0.26789
Eigenvalues (hartree) for nkpt= 63 k points:
kpt# 1, nband= 3, wtk= 0.01600, kpt= -0.1000 0.0000 -0.1000 (reduced coord)
-0.53456 0.04495 0.14294
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 1.48920930029985E+00
hartree : 4.85978745180266E-01
xc : -1.50053266627623E+00
Ewald energy : -3.66773683818155E+00
psp_core : 1.48126048467534E-02
local_psp : -3.33985036396089E+00
non_local_psp : 1.22013222041362E+00
total_energy : -5.29798699767818E+00
total_energy_eV : -1.44165557879110E+02
band_energy : -1.13318681024610E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.30409432E-03 sigma(3 2)= -4.18867450E-06
sigma(2 2)= 1.26328875E-03 sigma(3 1)= -7.06786934E-07
sigma(3 3)= 1.29813547E-03 sigma(2 1)= 2.38048153E-06
-Cartesian components of stress tensor (GPa) [Pressure= -3.7909E+01 GPa]
- sigma(1 1)= 3.83677731E+01 sigma(3 2)= -1.23235038E-01
- sigma(2 2)= 3.71672319E+01 sigma(3 1)= -2.07943860E-02
- sigma(3 3)= 3.81924577E+01 sigma(2 1)= 7.00361728E-02
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 25, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 39, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000250 5.0002250 5.0002375 G(1)= -0.1000007 0.0999983 0.0999930
R(2)= 5.0001750 0.0002750 5.0002875 G(2)= 0.1000013 -0.0999957 0.0999950
R(3)= 5.0001750 5.0003750 -0.0000750 G(3)= 0.0999923 0.0999953 -0.0999955
Unit cell volume ucvol= 2.5003125E+02 bohr^3
Angles (23,13,12)= 5.99997106E+01 5.99997106E+01 5.99976019E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24342
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.516472 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.880 33.815
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2458282153180 -5.246E+00 3.808E-02 7.725E+00
ETOT 2 -5.2970655474020 -5.124E-02 6.047E-03 1.863E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.27217970E-03 sigma(3 2)= 8.87488984E-11
sigma(2 2)= 1.27217958E-03 sigma(3 1)= 3.61288638E-11
sigma(3 3)= 1.27897299E-03 sigma(2 1)= -1.53123317E-06
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 6.047E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000250, 5.0002250, 5.0002375, ]
- [ 5.0001750, 0.0002750, 5.0002875, ]
- [ 5.0001750, 5.0003750, -0.0000750, ]
lattice_lengths: [ 7.07139, 7.07139, 7.07146, ]
lattice_angles: [ 60.000, 60.000, 59.998, ] # degrees, (23, 13, 12)
lattice_volume: 2.5003125E+02
convergence: {deltae: -5.124E-02, res2: 1.863E-01, residm: 6.047E-03, diffor: null, }
etotal : -5.29706555E+00
entropy : 0.00000000E+00
fermie : 1.00459560E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.27217970E-03, -1.53123317E-06, 3.61288638E-11, ]
- [ -1.53123317E-06, 1.27217958E-03, 8.87488984E-11, ]
- [ 3.61288638E-11, 8.87488984E-11, 1.27897299E-03, ]
pressure_GPa: -3.7495E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.04656459
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 93.038E-05; max= 60.471E-04
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= 7.071394849409 7.071394849409 7.071456710254 bohr
= 3.742020987248 3.742020987248 3.742053722597 angstroms
prteigrs : about to open file t13o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.10046 Average Vxc (hartree)= -0.26822
Eigenvalues (hartree) for nkpt= 25 k points:
kpt# 1, nband= 3, wtk= 0.03704, kpt= 0.0000 0.0000 -0.3333 (reduced coord)
-0.53209 -0.05274 0.11336
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 1.48556835898261E+00
hartree : 4.83252302339011E-01
xc : -1.49958278500132E+00
Ewald energy : -3.66773683804773E+00
psp_core : 1.48126048449018E-02
local_psp : -3.34115447561653E+00
non_local_psp : 1.22777528509701E+00
total_energy : -5.29706554740204E+00
total_energy_eV : -1.44140483941938E+02
band_energy : -1.13365444183394E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.27217970E-03 sigma(3 2)= 8.87488984E-11
sigma(2 2)= 1.27217958E-03 sigma(3 1)= 3.61288638E-11
sigma(3 3)= 1.27897299E-03 sigma(2 1)= -1.53123317E-06
-Cartesian components of stress tensor (GPa) [Pressure= -3.7495E+01 GPa]
- sigma(1 1)= 3.74288126E+01 sigma(3 2)= 2.61108230E-06
- sigma(2 2)= 3.74288090E+01 sigma(3 1)= 1.06294769E-06
- sigma(3 3)= 3.76286782E+01 sigma(2 1)= -4.50504277E-02
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 18, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 36, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -0.0001750 5.0001875 5.0002375 G(1)= -0.0999995 0.0999918 0.0999963
R(2)= 5.0002000 0.0001500 5.0002125 G(2)= 0.0999995 -0.0999928 0.0999953
R(3)= 5.0000250 5.0003875 0.0000250 G(3)= 0.0999925 0.0999997 -0.0999953
Unit cell volume ucvol= 2.5003125E+02 bohr^3
Angles (23,13,12)= 6.00000827E+01 5.99999586E+01 5.99999586E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24345
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.516535 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.840 33.820
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2496167046871 -5.250E+00 1.702E-02 7.686E+00
ETOT 2 -5.3009468630029 -5.133E-02 2.037E-03 1.819E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29046568E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.28135453E-03 sigma(3 1)= -1.82216336E-15
sigma(3 3)= 1.28135453E-03 sigma(2 1)= 3.18868506E-10
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 2.037E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ -0.0001750, 5.0001875, 5.0002375, ]
- [ 5.0002000, 0.0001500, 5.0002125, ]
- [ 5.0000250, 5.0003875, 0.0000250, ]
lattice_lengths: [ 7.07137, 7.07136, 7.07136, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5003125E+02
convergence: {deltae: -5.133E-02, res2: 1.819E-01, residm: 2.037E-03, diffor: null, }
etotal : -5.30094686E+00
entropy : 0.00000000E+00
fermie : 3.06831349E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29046568E-03, 3.18868506E-10, -1.82216336E-15, ]
- [ 3.18868506E-10, 1.28135453E-03, 0.00000000E+00, ]
- [ -1.82216336E-15, 0.00000000E+00, 1.28135453E-03, ]
pressure_GPa: -3.7788E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.05163669
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.233E-05; max= 20.370E-04
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= 7.071368332645 7.071359492954 7.071359492954 bohr
= 3.742006955181 3.742002277418 3.742002277418 angstroms
prteigrs : about to open file t13o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.03068 Average Vxc (hartree)= -0.26792
Eigenvalues (hartree) for nkpt= 18 k points:
kpt# 1, nband= 3, wtk= 0.04000, kpt= -0.1000 0.0875 0.1875 (reduced coord)
-0.53734 -0.02060 0.08028
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 1.48754860706530E+00
hartree : 4.86483454451000E-01
xc : -1.50089028760478E+00
Ewald energy : -3.66773683701681E+00
psp_core : 1.48126048225928E-02
local_psp : -3.34602924581917E+00
non_local_psp : 1.22486484109900E+00
total_energy : -5.30094686300286E+00
total_energy_eV : -1.44246099910634E+02
band_energy : -1.13596321599136E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29046568E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.28135453E-03 sigma(3 1)= -1.82216336E-15
sigma(3 3)= 1.28135453E-03 sigma(2 1)= 3.18868506E-10
-Cartesian components of stress tensor (GPa) [Pressure= -3.7788E+01 GPa]
- sigma(1 1)= 3.79668048E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.76987454E+01 sigma(3 1)= -5.36098880E-11
- sigma(3 3)= 3.76987454E+01 sigma(2 1)= 9.38143377E-06
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 37, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -0.0001750 5.0002833 5.0001333 G(1)= -0.0999993 0.0999938 0.0999943
R(2)= 5.0002083 0.0002500 5.0002083 G(2)= 0.0999993 -0.0999908 0.0999973
R(3)= 5.0000333 5.0003833 -0.0000750 G(3)= 0.0999923 0.0999978 -0.0999973
Unit cell volume ucvol= 2.5003125E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24345
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.516539 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.778 33.707
================================================================================
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2505615717339 -5.251E+00 2.660E-02 7.679E+00
ETOT 2 -5.3038823388276 -5.332E-02 4.067E-03 1.739E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29141961E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.29141961E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.29141961E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 4.067E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 24, }
comment : Summary of ground state results
lattice_vectors:
- [ -0.0001750, 5.0002833, 5.0001333, ]
- [ 5.0002083, 0.0002500, 5.0002083, ]
- [ 5.0000333, 5.0003833, -0.0000750, ]
lattice_lengths: [ 7.07136, 7.07136, 7.07136, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5003125E+02
convergence: {deltae: -5.332E-02, res2: 1.739E-01, residm: 4.067E-03, diffor: null, }
etotal : -5.30388234E+00
entropy : 0.00000000E+00
fermie : 5.02794364E-04
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.29141961E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.29141961E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.29141961E-03, ]
pressure_GPa: -3.7995E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.05768556
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.812E-04; max= 40.666E-04
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= 7.071362438807 7.071362438807 7.071362438807 bohr
= 3.742003836296 3.742003836296 3.742003836296 angstroms
prteigrs : about to open file t13o_DS24_EIG
Fermi (or HOMO) energy (hartree) = 0.00050 Average Vxc (hartree)= -0.26761
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.07407, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-0.54158 0.00050 0.16289
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 24, }
comment : Components of total free energy in Hartree
kinetic : 1.49145654079962E+00
hartree : 4.89978225391140E-01
xc : -1.50234069859345E+00
Ewald energy : -3.66773683738137E+00
psp_core : 1.48126048270055E-02
local_psp : -3.35152618751469E+00
non_local_psp : 1.22147401364410E+00
total_energy : -5.30388233882765E+00
total_energy_eV : -1.44325978270114E+02
band_energy : -1.13803734744256E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.29141961E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.29141961E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.29141961E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.7995E+01 GPa]
- sigma(1 1)= 3.79948703E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.79948703E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.79948703E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 28, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -5.0001500 5.0002000 5.0002500 G(1)= 0.0000000 0.0999960 0.0999950
R(2)= 5.0002000 -5.0002500 5.0003000 G(2)= 0.0999960 0.0000000 0.0999940
R(3)= 5.0002500 5.0003000 -5.0003500 G(3)= 0.0999950 0.0999940 0.0000000
Unit cell volume ucvol= 5.0007500E+02 bohr^3
Angles (23,13,12)= 1.09472031E+02 1.09471221E+02 1.09470410E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.17643
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 69.315 69.210
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.1096583848396 -5.110E+00 4.444E-02 1.407E+01
ETOT 2 -5.2371521405625 -1.275E-01 9.530E-03 1.856E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.80068931E-04 sigma(3 2)= -2.75503699E-05
sigma(2 2)= 5.80173579E-04 sigma(3 1)= -3.18062152E-06
sigma(3 3)= 5.64190762E-04 sigma(2 1)= 5.62083621E-06
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 9.530E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.0001500, 5.0002000, 5.0002500, ]
- [ 5.0002000, -5.0002500, 5.0003000, ]
- [ 5.0002500, 5.0003000, -5.0003500, ]
lattice_lengths: [ 8.66060, 8.66069, 8.66077, ]
lattice_angles: [109.472, 109.471, 109.470, ] # degrees, (23, 13, 12)
lattice_volume: 5.0007500E+02
convergence: {deltae: -1.275E-01, res2: 1.856E-01, residm: 9.530E-03, diffor: null, }
etotal : -5.23715214E+00
entropy : 0.00000000E+00
fermie : -6.31353062E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.80068931E-04, 5.62083621E-06, -3.18062152E-06, ]
- [ 5.62083621E-06, 5.80173579E-04, -2.75503699E-05, ]
- [ -3.18062152E-06, -2.75503699E-05, 5.64190762E-04, ]
pressure_GPa: -1.6912E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.97851985
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.195E-04; max= 95.305E-04
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= 5.000100000000 5.000000000000 4.999900000000 bohr
= 2.645938960671 2.645886042950 2.645833125229 angstroms
prteigrs : about to open file t13o_DS31_EIG
Fermi (or HOMO) energy (hartree) = -0.06314 Average Vxc (hartree)= -0.20112
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 3, wtk= 0.01852, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.65852 -0.06314 -0.04406
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 1.45702321038745E+00
hartree : 7.99337790111935E-01
xc : -1.45377317807299E+00
Ewald energy : -2.91124119847748E+00
psp_core : 7.40611727211122E-03
local_psp : -4.33980601291996E+00
non_local_psp : 1.20390113113643E+00
total_energy : -5.23715214056250E+00
total_energy_eV : -1.42510157230067E+02
band_energy : -1.50218308815824E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.80068931E-04 sigma(3 2)= -2.75503699E-05
sigma(2 2)= 5.80173579E-04 sigma(3 1)= -3.18062152E-06
sigma(3 3)= 5.64190762E-04 sigma(2 1)= 5.62083621E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.6912E+01 GPa]
- sigma(1 1)= 1.70662143E+01 sigma(3 2)= -8.10559731E-01
- sigma(2 2)= 1.70692931E+01 sigma(3 1)= -9.35771002E-02
- sigma(3 3)= 1.65990625E+01 sigma(2 1)= 1.65370683E-01
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 1, nkpt: 7, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -5.0002250 5.0002125 5.0003125 G(1)= 0.0000000 0.0999943 0.0999953
R(2)= 5.0002750 -5.0002625 5.0002125 G(2)= 0.0999960 0.0000000 0.0999943
R(3)= 5.0001750 5.0003125 -5.0002625 G(3)= 0.0999950 0.0999953 0.0000000
Unit cell volume ucvol= 5.0007500E+02 bohr^3
Angles (23,13,12)= 1.09471626E+02 1.09471018E+02 1.09471018E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.17645
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 67.556 67.460
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.1139606279225 -5.114E+00 3.540E-02 1.384E+01
ETOT 2 -5.2340921537924 -1.201E-01 6.541E-03 2.318E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.74653822E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.02015730E-04 sigma(3 1)= 1.36778760E-10
sigma(3 3)= 6.02015730E-04 sigma(2 1)= -1.36781496E-10
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 6.541E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.0002250, 5.0002125, 5.0003125, ]
- [ 5.0002750, -5.0002625, 5.0002125, ]
- [ 5.0001750, 5.0003125, -5.0002625, ]
lattice_lengths: [ 8.66069, 8.66069, 8.66069, ]
lattice_angles: [109.472, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.0007500E+02
convergence: {deltae: -1.201E-01, res2: 2.318E-01, residm: 6.541E-03, diffor: null, }
etotal : -5.23409215E+00
entropy : 0.00000000E+00
fermie : -8.74499576E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.74653822E-04, -1.36781496E-10, 1.36778760E-10, ]
- [ -1.36781496E-10, 6.02015730E-04, 0.00000000E+00, ]
- [ 1.36778760E-10, 0.00000000E+00, 6.02015730E-04, ]
pressure_GPa: -1.7444E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.96613164
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.955E-04; max= 65.413E-04
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= 8.660687048147 8.660687048147 8.660687048147 bohr
= 4.583038196610 4.583038196610 4.583038196610 angstroms
prteigrs : about to open file t13o_DS32_EIG
Fermi (or HOMO) energy (hartree) = -0.08745 Average Vxc (hartree)= -0.20186
Eigenvalues (hartree) for nkpt= 7 k points:
kpt# 1, nband= 3, wtk= 0.14815, kpt= -0.2500 0.0833 0.0833 (reduced coord)
-0.64875 -0.08745 -0.04231
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 1.44255295303766E+00
hartree : 7.86637474108258E-01
xc : -1.44865959321886E+00
Ewald energy : -2.91124119838763E+00
psp_core : 7.40611727039905E-03
local_psp : -4.30516413505018E+00
non_local_psp : 1.19437622844796E+00
total_energy : -5.23409215379238E+00
total_energy_eV : -1.42426890755459E+02
band_energy : -1.49549165780250E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.74653822E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.02015730E-04 sigma(3 1)= 1.36778760E-10
sigma(3 3)= 6.02015730E-04 sigma(2 1)= -1.36781496E-10
-Cartesian components of stress tensor (GPa) [Pressure= -1.7444E+01 GPa]
- sigma(1 1)= 1.69068963E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.77119113E+01 sigma(3 1)= 4.02416937E-06
- sigma(3 3)= 1.77119113E+01 sigma(2 1)= -4.02424987E-06
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 1, nkpt: 5, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -5.0001750 5.0003500 5.0002250 G(1)= 0.0000015 0.0999960 0.0999940
R(2)= 5.0002250 -5.0002500 5.0002750 G(2)= 0.0999955 0.0000000 0.0999945
R(3)= 5.0002750 5.0001500 -5.0003250 G(3)= 0.0999960 0.0999940 -0.0000015
Unit cell volume ucvol= 5.0007500E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.17645
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 67.556 67.460
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.1151085626420 -5.115E+00 3.269E-02 1.388E+01
ETOT 2 -5.2351536248390 -1.200E-01 6.775E-03 2.174E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.91016587E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.91016587E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.91016587E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 6.775E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.0001750, 5.0003500, 5.0002250, ]
- [ 5.0002250, -5.0002500, 5.0002750, ]
- [ 5.0002750, 5.0001500, -5.0003250, ]
lattice_lengths: [ 8.66069, 8.66069, 8.66069, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.0007500E+02
convergence: {deltae: -1.200E-01, res2: 2.174E-01, residm: 6.775E-03, diffor: null, }
etotal : -5.23515362E+00
entropy : 0.00000000E+00
fermie : -8.74958795E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.91016587E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.91016587E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.91016587E-04, ]
pressure_GPa: -1.7388E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.97003781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.880E-04; max= 67.747E-04
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= 8.660687048092 8.660687048092 8.660687048092 bohr
= 4.583038196581 4.583038196581 4.583038196581 angstroms
prteigrs : about to open file t13o_DS33_EIG
Fermi (or HOMO) energy (hartree) = -0.08750 Average Vxc (hartree)= -0.20154
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 3, wtk= 0.14815, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-0.64881 -0.08893 -0.04387
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 33, }
comment : Components of total free energy in Hartree
kinetic : 1.44730386098734E+00
hartree : 7.91097987848398E-01
xc : -1.45031604869316E+00
Ewald energy : -2.91124119837238E+00
psp_core : 7.40611727026017E-03
local_psp : -4.31336146214771E+00
non_local_psp : 1.19395711826829E+00
total_energy : -5.23515362483896E+00
total_energy_eV : -1.42455774851563E+02
band_energy : -1.49679742707533E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.91016587E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.91016587E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.91016587E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7388E+01 GPa]
- sigma(1 1)= 1.73883054E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.73883054E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.73883054E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 34 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 34, }
dimensions: {natom: 1, nkpt: 5, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -5.0001750 5.0003500 5.0002250 G(1)= 0.0000015 0.0999960 0.0999940
R(2)= 5.0002250 -5.0002500 5.0002750 G(2)= 0.0999955 0.0000000 0.0999945
R(3)= 5.0002750 5.0001500 -5.0003250 G(3)= 0.0999960 0.0999940 -0.0000015
Unit cell volume ucvol= 5.0007500E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.17645
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 67.556 67.460
================================================================================
--- !BeginCycle
iteration_state: {dtset: 34, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.1151085626420 -5.115E+00 3.269E-02 1.388E+01
ETOT 2 -5.2351536248390 -1.200E-01 6.775E-03 2.174E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.91016587E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.91016587E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.91016587E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 6.775E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 34, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.0001750, 5.0003500, 5.0002250, ]
- [ 5.0002250, -5.0002500, 5.0002750, ]
- [ 5.0002750, 5.0001500, -5.0003250, ]
lattice_lengths: [ 8.66069, 8.66069, 8.66069, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.0007500E+02
convergence: {deltae: -1.200E-01, res2: 2.174E-01, residm: 6.775E-03, diffor: null, }
etotal : -5.23515362E+00
entropy : 0.00000000E+00
fermie : -8.74958795E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.91016587E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.91016587E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.91016587E-04, ]
pressure_GPa: -1.7388E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.97003781
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.880E-04; max= 67.747E-04
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= 8.660687048092 8.660687048092 8.660687048092 bohr
= 4.583038196581 4.583038196581 4.583038196581 angstroms
prteigrs : about to open file t13o_DS34_EIG
Fermi (or HOMO) energy (hartree) = -0.08750 Average Vxc (hartree)= -0.20154
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 3, wtk= 0.14815, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-0.64881 -0.08893 -0.04387
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 34, }
comment : Components of total free energy in Hartree
kinetic : 1.44730386098734E+00
hartree : 7.91097987848398E-01
xc : -1.45031604869316E+00
Ewald energy : -2.91124119837238E+00
psp_core : 7.40611727026017E-03
local_psp : -4.31336146214771E+00
non_local_psp : 1.19395711826829E+00
total_energy : -5.23515362483896E+00
total_energy_eV : -1.42455774851563E+02
band_energy : -1.49679742707533E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.91016587E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.91016587E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.91016587E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7388E+01 GPa]
- sigma(1 1)= 1.73883054E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.73883054E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.73883054E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 41 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 41, }
dimensions: {natom: 1, nkpt: 122, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 23, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 -0.0000025 0.0000014
R(2)= 0.0000873 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.1154747
R(3)= -0.0000873 -2.5001256 4.3301700 G(3)= 0.0000000 0.0000000 0.2309378
Unit cell volume ucvol= 1.5155595E+02 bohr^3
Angles (23,13,12)= 1.20001000E+02 9.00010000E+01 8.99990000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.517756 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 20.608 20.548
================================================================================
--- !BeginCycle
iteration_state: {dtset: 41, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2969840646220 -5.297E+00 4.505E-02 6.904E+00
ETOT 2 -5.3402382080960 -4.325E-02 3.272E-02 2.039E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20635411E-03 sigma(3 2)= 4.14876447E-07
sigma(2 2)= 2.12040354E-03 sigma(3 1)= 4.42288092E-06
sigma(3 3)= 2.11087073E-03 sigma(2 1)= -1.32407975E-06
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 3.272E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 41, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000873, 5.0000000, 0.0000000, ]
- [ -0.0000873, -2.5001256, 4.3301700, ]
lattice_lengths: [ 7.00000, 5.00000, 5.00010, ]
lattice_angles: [120.001, 90.001, 89.999, ] # degrees, (23, 13, 12)
lattice_volume: 1.5155595E+02
convergence: {deltae: -4.325E-02, res2: 2.039E-01, residm: 3.272E-02, diffor: null, }
etotal : -5.34023821E+00
entropy : 0.00000000E+00
fermie : 1.22109622E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.20635411E-03, -1.32407975E-06, 4.42288092E-06, ]
- [ -1.32407975E-06, 2.12040354E-03, 4.14876447E-07, ]
- [ 4.42288092E-06, 4.14876447E-07, 2.11087073E-03, ]
pressure_GPa: -5.3327E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.13976998
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.381E-04; max= 32.717E-03
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= 7.000000000000 5.000000000000 5.000100000000 bohr
= 3.704240460130 2.645886042950 2.645938960671 angstroms
prteigrs : about to open file t13o_DS41_EIG
Fermi (or HOMO) energy (hartree) = 0.12211 Average Vxc (hartree)= -0.31816
Eigenvalues (hartree) for nkpt= 122 k points:
kpt# 1, nband= 3, wtk= 0.00833, kpt= 0.0000 -0.3750 -0.0250 (reduced coord)
-0.41228 0.02054 0.21987
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 41, }
comment : Components of total free energy in Hartree
kinetic : 1.65117091380162E+00
hartree : 5.32423297668358E-01
xc : -1.60815911572013E+00
Ewald energy : -4.03211744481057E+00
psp_core : 2.44372730379715E-02
local_psp : -3.11233970602069E+00
non_local_psp : 1.20434657394747E+00
total_energy : -5.34023820809597E+00
total_energy_eV : -1.45315271784338E+02
band_energy : -8.00963236170019E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20635411E-03 sigma(3 2)= 4.14876447E-07
sigma(2 2)= 2.12040354E-03 sigma(3 1)= 4.42288092E-06
sigma(3 3)= 2.11087073E-03 sigma(2 1)= -1.32407975E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.3327E+01 GPa]
- sigma(1 1)= 3.54921572E+01 sigma(3 2)= 1.22060844E-02
- sigma(2 2)= 6.23844155E+01 sigma(3 1)= 1.30125627E-01
- sigma(3 3)= 6.21039506E+01 sigma(2 1)= -3.89557645E-02
================================================================================
== DATASET 42 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 42, }
dimensions: {natom: 1, nkpt: 36, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 23, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 -0.0000611 0.0001058 G(1)= 0.1428571 -0.0000012 0.0000022
R(2)= 0.0000436 4.9999872 0.0000221 G(2)= 0.0000000 0.2000000 0.1154747
R(3)= -0.0000873 -2.5001256 4.3301700 G(3)= -0.0000035 -0.0000010 0.2309372
Unit cell volume ucvol= 1.5155595E+02 bohr^3
Angles (23,13,12)= 1.20000746E+02 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.517756 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 20.611 20.564
================================================================================
--- !BeginCycle
iteration_state: {dtset: 42, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2935607681457 -5.294E+00 5.742E-02 7.296E+00
ETOT 2 -5.3413154435633 -4.775E-02 1.292E-02 1.083E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00170211E-03 sigma(3 2)= 1.29500219E-06
sigma(2 2)= 2.15505724E-03 sigma(3 1)= -1.73988795E-08
sigma(3 3)= 2.15356202E-03 sigma(2 1)= 1.00456527E-08
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.292E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 42, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, -0.0000611, 0.0001058, ]
- [ 0.0000436, 4.9999872, 0.0000221, ]
- [ -0.0000873, -2.5001256, 4.3301700, ]
lattice_lengths: [ 7.00000, 4.99999, 5.00010, ]
lattice_angles: [120.001, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5155595E+02
convergence: {deltae: -4.775E-02, res2: 1.083E-01, residm: 1.292E-02, diffor: null, }
etotal : -5.34131544E+00
entropy : 0.00000000E+00
fermie : 1.09143770E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00170211E-03, 1.00456527E-08, -1.73988795E-08, ]
- [ 1.00456527E-08, 2.15505724E-03, 1.29500219E-06, ]
- [ -1.73988795E-08, 1.29500219E-06, 2.15356202E-03, ]
pressure_GPa: -5.2078E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.14949031
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.747E-04; max= 12.920E-03
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= 7.000000000000 4.999987212432 5.000100000000 bohr
= 3.704240460130 2.645879276060 2.645938960671 angstroms
prteigrs : about to open file t13o_DS42_EIG
Fermi (or HOMO) energy (hartree) = 0.10914 Average Vxc (hartree)= -0.31719
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= 0.0833 0.0208 0.0833 (reduced coord)
-0.52236 0.06804 0.22331
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 42, }
comment : Components of total free energy in Hartree
kinetic : 1.66313201370196E+00
hartree : 5.48645802928922E-01
xc : -1.61221592776318E+00
Ewald energy : -4.03211744425749E+00
psp_core : 2.44372730325827E-02
local_psp : -3.14199195141581E+00
non_local_psp : 1.20879479020973E+00
total_energy : -5.34131544356330E+00
total_energy_eV : -1.45344584852147E+02
band_energy : -8.09126314341068E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00170211E-03 sigma(3 2)= 1.29500219E-06
sigma(2 2)= 2.15505724E-03 sigma(3 1)= -1.73988795E-08
sigma(3 3)= 2.15356202E-03 sigma(2 1)= 1.00456527E-08
-Cartesian components of stress tensor (GPa) [Pressure= -5.2078E+01 GPa]
- sigma(1 1)= 2.94710887E+01 sigma(3 2)= 3.81002734E-02
- sigma(2 2)= 6.34039622E+01 sigma(3 1)= -5.11892622E-04
- sigma(3 3)= 6.33599714E+01 sigma(2 1)= 2.95553256E-04
================================================================================
== DATASET 43 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 43, }
dimensions: {natom: 1, nkpt: 36, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 23, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 -0.0000611 0.0001058 G(1)= 0.1428571 -0.0000012 0.0000022
R(2)= 0.0000436 4.9999872 0.0000221 G(2)= 0.0000000 0.2000000 0.1154747
R(3)= -0.0000873 -2.5001256 4.3301700 G(3)= -0.0000035 -0.0000010 0.2309372
Unit cell volume ucvol= 1.5155595E+02 bohr^3
Angles (23,13,12)= 1.20000746E+02 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.517756 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 20.611 20.564
================================================================================
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2935607681457 -5.294E+00 5.742E-02 7.296E+00
ETOT 2 -5.3413154435633 -4.775E-02 1.292E-02 1.083E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00170211E-03 sigma(3 2)= 1.29500219E-06
sigma(2 2)= 2.15505724E-03 sigma(3 1)= -1.73988795E-08
sigma(3 3)= 2.15356202E-03 sigma(2 1)= 1.00456527E-08
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.292E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 43, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, -0.0000611, 0.0001058, ]
- [ 0.0000436, 4.9999872, 0.0000221, ]
- [ -0.0000873, -2.5001256, 4.3301700, ]
lattice_lengths: [ 7.00000, 4.99999, 5.00010, ]
lattice_angles: [120.001, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5155595E+02
convergence: {deltae: -4.775E-02, res2: 1.083E-01, residm: 1.292E-02, diffor: null, }
etotal : -5.34131544E+00
entropy : 0.00000000E+00
fermie : 1.09143770E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00170211E-03, 1.00456527E-08, -1.73988795E-08, ]
- [ 1.00456527E-08, 2.15505724E-03, 1.29500219E-06, ]
- [ -1.73988795E-08, 1.29500219E-06, 2.15356202E-03, ]
pressure_GPa: -5.2078E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.14949031
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.747E-04; max= 12.920E-03
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= 7.000000000000 4.999987212432 5.000100000000 bohr
= 3.704240460130 2.645879276060 2.645938960671 angstroms
prteigrs : about to open file t13o_DS43_EIG
Fermi (or HOMO) energy (hartree) = 0.10914 Average Vxc (hartree)= -0.31719
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= 0.0833 0.0208 0.0833 (reduced coord)
-0.52236 0.06804 0.22331
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 43, }
comment : Components of total free energy in Hartree
kinetic : 1.66313201370196E+00
hartree : 5.48645802928922E-01
xc : -1.61221592776318E+00
Ewald energy : -4.03211744425749E+00
psp_core : 2.44372730325827E-02
local_psp : -3.14199195141581E+00
non_local_psp : 1.20879479020973E+00
total_energy : -5.34131544356330E+00
total_energy_eV : -1.45344584852147E+02
band_energy : -8.09126314341068E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00170211E-03 sigma(3 2)= 1.29500219E-06
sigma(2 2)= 2.15505724E-03 sigma(3 1)= -1.73988795E-08
sigma(3 3)= 2.15356202E-03 sigma(2 1)= 1.00456527E-08
-Cartesian components of stress tensor (GPa) [Pressure= -5.2078E+01 GPa]
- sigma(1 1)= 2.94710887E+01 sigma(3 2)= 3.81002734E-02
- sigma(2 2)= 6.34039622E+01 sigma(3 1)= -5.11892622E-04
- sigma(3 3)= 6.33599714E+01 sigma(2 1)= 2.95553256E-04
================================================================================
== DATASET 44 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 44, }
dimensions: {natom: 1, nkpt: 21, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 23, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 5.0000500 0.0000000 G(2)= 0.0000000 0.1999980 0.1154689
R(3)= 0.0000000 -2.5000250 4.3301703 G(3)= 0.0000000 0.0000000 0.2309378
Unit cell volume ucvol= 1.5155748E+02 bohr^3
Angles (23,13,12)= 1.20000000E+02 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 2.517756 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 20.789 20.743
================================================================================
--- !BeginCycle
iteration_state: {dtset: 44, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2789862962938 -5.279E+00 3.521E-02 8.276E+00
ETOT 2 -5.3406035806994 -6.162E-02 1.980E-02 6.330E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06511768E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.05643245E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.05643245E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.980E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 44, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000500, 0.0000000, ]
- [ 0.0000000, -2.5000250, 4.3301703, ]
lattice_lengths: [ 7.00000, 5.00005, 5.00005, ]
lattice_angles: [120.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5155748E+02
convergence: {deltae: -6.162E-02, res2: 6.330E-02, residm: 1.980E-02, diffor: null, }
etotal : -5.34060358E+00
entropy : 0.00000000E+00
fermie : 1.14344714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.06511768E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.05643245E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.05643245E-03, ]
pressure_GPa: -5.0780E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.15427310
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.923E-04; max= 19.802E-03
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= 7.000000000000 5.000050000000 5.000050000000 bohr
= 3.704240460130 2.645912501810 2.645912501810 angstroms
prteigrs : about to open file t13o_DS44_EIG
Fermi (or HOMO) energy (hartree) = 0.11434 Average Vxc (hartree)= -0.31730
Eigenvalues (hartree) for nkpt= 21 k points:
kpt# 1, nband= 3, wtk= 0.01111, kpt= 0.1000 0.0000 0.0000 (reduced coord)
-0.53435 0.05258 0.22825
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 44, }
comment : Components of total free energy in Hartree
kinetic : 1.66874371252411E+00
hartree : 5.49240270265436E-01
xc : -1.61300846227194E+00
Ewald energy : -4.03211073783492E+00
psp_core : 2.44370267806750E-02
local_psp : -3.15477449306982E+00
non_local_psp : 1.21686910290702E+00
total_energy : -5.34060358069944E+00
total_energy_eV : -1.45325214078503E+02
band_energy : -8.25898317851428E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06511768E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.05643245E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.05643245E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0780E+01 GPa]
- sigma(1 1)= 3.13368389E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.05023213E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.05023213E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 51 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 51, }
dimensions: {natom: 1, nkpt: 126, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0001000 0.0000000 0.0000000 G(1)= 0.1999960 -0.0352651 -0.0303815
R(2)= 0.8682495 4.9240372 0.0000000 G(2)= 0.0000000 0.2030854 -0.0303816
R(3)= 0.8682235 0.7285160 4.8697487 G(3)= 0.0000000 0.0000000 0.2053494
Unit cell volume ucvol= 1.1989652E+02 bohr^3
Angles (23,13,12)= 8.00001000E+01 8.00000000E+01 7.99999000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.52635
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.191226 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 16.116 16.027
================================================================================
--- !BeginCycle
iteration_state: {dtset: 51, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3091324085672 -5.309E+00 4.502E-02 3.835E+00
ETOT 2 -5.3329463860590 -2.381E-02 5.919E-03 8.392E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.00397429E-03 sigma(3 2)= -9.83019623E-05
sigma(2 2)= 2.06156423E-03 sigma(3 1)= -6.17941957E-05
sigma(3 3)= 2.14009327E-03 sigma(2 1)= -6.26265758E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 5.919E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 51, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0001000, 0.0000000, 0.0000000, ]
- [ 0.8682495, 4.9240372, 0.0000000, ]
- [ 0.8682235, 0.7285160, 4.8697487, ]
lattice_lengths: [ 5.00010, 5.00000, 4.99990, ]
lattice_angles: [ 80.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1989652E+02
convergence: {deltae: -2.381E-02, res2: 8.392E-02, residm: 5.919E-03, diffor: null, }
etotal : -5.33294639E+00
entropy : 0.00000000E+00
fermie : 3.57200526E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.00397429E-03, -6.26265758E-05, -6.17941957E-05, ]
- [ -6.26265758E-05, 2.06156423E-03, -9.83019623E-05, ]
- [ -6.17941957E-05, -9.83019623E-05, 2.14009327E-03, ]
pressure_GPa: -6.0859E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.13600757
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.426E-05; max= 59.191E-04
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= 5.000100000000 5.000000000000 4.999900000000 bohr
= 2.645938960671 2.645886042950 2.645833125229 angstroms
prteigrs : about to open file t13o_DS51_EIG
Fermi (or HOMO) energy (hartree) = 0.35720 Average Vxc (hartree)= -0.35539
Eigenvalues (hartree) for nkpt= 126 k points:
kpt# 1, nband= 3, wtk= 0.00400, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.46926 0.35720 0.37005
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 51, }
comment : Components of total free energy in Hartree
kinetic : 1.71068185641993E+00
hartree : 2.53242208201060E-01
xc : -1.62644998149611E+00
Ewald energy : -4.62301034944531E+00
psp_core : 3.08900891382977E-02
local_psp : -2.30689499932176E+00
non_local_psp : 1.22859479044488E+00
total_energy : -5.33294638605901E+00
total_energy_eV : -1.45116851215851E+02
band_energy : -5.14267455830491E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.00397429E-03 sigma(3 2)= -9.83019623E-05
sigma(2 2)= 2.06156423E-03 sigma(3 1)= -6.17941957E-05
sigma(3 3)= 2.14009327E-03 sigma(2 1)= -6.26265758E-05
-Cartesian components of stress tensor (GPa) [Pressure= -6.0859E+01 GPa]
- sigma(1 1)= 5.89589493E+01 sigma(3 2)= -2.89214310E+00
- sigma(2 2)= 6.06533036E+01 sigma(3 1)= -1.81804770E+00
- sigma(3 3)= 6.29637071E+01 sigma(2 1)= -1.84253716E+00
================================================================================
== DATASET 52 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 52, }
dimensions: {natom: 1, nkpt: 76, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000500 -0.0000420 0.0000019 G(1)= 0.1999977 -0.0352671 -0.0303815
R(2)= 0.8682995 4.9240792 -0.0000019 G(2)= 0.0000017 0.2030833 -0.0303816
R(3)= 0.8682235 0.7285160 4.8697487 G(3)= -0.0000001 0.0000001 0.2053494
Unit cell volume ucvol= 1.1989652E+02 bohr^3
Angles (23,13,12)= 8.00000500E+01 8.00000500E+01 7.99999000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.52638
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.191287 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 16.344 16.261
================================================================================
--- !BeginCycle
iteration_state: {dtset: 52, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3159716228972 -5.316E+00 2.328E-02 3.791E+00
ETOT 2 -5.3395045157353 -2.353E-02 7.603E-03 7.933E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.97516153E-03 sigma(3 2)= -3.25241943E-05
sigma(2 2)= 1.98734604E-03 sigma(3 1)= -3.87616997E-05
sigma(3 3)= 2.17708974E-03 sigma(2 1)= -3.45473065E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 7.603E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 52, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000500, -0.0000420, 0.0000019, ]
- [ 0.8682995, 4.9240792, -0.0000019, ]
- [ 0.8682235, 0.7285160, 4.8697487, ]
lattice_lengths: [ 5.00005, 5.00005, 4.99990, ]
lattice_angles: [ 80.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1989652E+02
convergence: {deltae: -2.353E-02, res2: 7.933E-02, residm: 7.603E-03, diffor: null, }
etotal : -5.33950452E+00
entropy : 0.00000000E+00
fermie : 3.05462845E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.97516153E-03, -3.45473065E-05, -3.87616997E-05, ]
- [ -3.45473065E-05, 1.98734604E-03, -3.25241943E-05, ]
- [ -3.87616997E-05, -3.25241943E-05, 2.17708974E-03, ]
pressure_GPa: -6.0211E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.14297381
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.424E-05; max= 76.033E-04
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= 5.000050000250 5.000050000250 4.999900000000 bohr
= 2.645912501943 2.645912501943 2.645833125229 angstroms
prteigrs : about to open file t13o_DS52_EIG
Fermi (or HOMO) energy (hartree) = 0.30546 Average Vxc (hartree)= -0.35517
Eigenvalues (hartree) for nkpt= 76 k points:
kpt# 1, nband= 3, wtk= 0.01563, kpt= 0.5000 0.0000 -0.1250 (reduced coord)
-0.37482 -0.00052 0.33948
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 52, }
comment : Components of total free energy in Hartree
kinetic : 1.71215824317821E+00
hartree : 2.56442956898960E-01
xc : -1.62817284568919E+00
Ewald energy : -4.62301034955457E+00
psp_core : 3.08900891319225E-02
local_psp : -2.32446997949526E+00
non_local_psp : 1.23665736979464E+00
total_energy : -5.33950451573529E+00
total_energy_eV : -1.45295306999876E+02
band_energy : -5.19171048762009E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.97516153E-03 sigma(3 2)= -3.25241943E-05
sigma(2 2)= 1.98734604E-03 sigma(3 1)= -3.87616997E-05
sigma(3 3)= 2.17708974E-03 sigma(2 1)= -3.45473065E-05
-Cartesian components of stress tensor (GPa) [Pressure= -6.0211E+01 GPa]
- sigma(1 1)= 5.81112488E+01 sigma(3 2)= -9.56894672E-01
- sigma(2 2)= 5.84697293E+01 sigma(3 1)= -1.14040839E+00
- sigma(3 3)= 6.40521808E+01 sigma(2 1)= -1.01641668E+00
================================================================================
== DATASET 53 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 53, }
dimensions: {natom: 1, nkpt: 72, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 19, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0001000 0.0000000 0.0000000 G(1)= 0.1999960 -0.0352651 -0.0303814
R(2)= 0.8682365 4.9239888 -0.0000418 G(2)= 0.0000000 0.2030871 -0.0303837
R(3)= 0.8682365 0.7285645 4.8697905 G(3)= 0.0000000 0.0000017 0.2053474
Unit cell volume ucvol= 1.1989652E+02 bohr^3
Angles (23,13,12)= 8.00001000E+01 7.99999500E+01 7.99999500E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.52635
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.191226 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 16.181 16.108
================================================================================
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3155879715864 -5.316E+00 3.203E-02 3.824E+00
ETOT 2 -5.3384942658514 -2.291E-02 4.147E-03 8.305E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.16588512E-03 sigma(3 2)= 2.66545993E-05
sigma(2 2)= 2.06994901E-03 sigma(3 1)= 3.03566935E-06
sigma(3 3)= 2.06197301E-03 sigma(2 1)= 3.52364851E-06
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 4.147E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 53, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0001000, 0.0000000, 0.0000000, ]
- [ 0.8682365, 4.9239888, -0.0000418, ]
- [ 0.8682365, 0.7285645, 4.8697905, ]
lattice_lengths: [ 5.00010, 4.99995, 4.99995, ]
lattice_angles: [ 80.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1989652E+02
convergence: {deltae: -2.291E-02, res2: 8.305E-02, residm: 4.147E-03, diffor: null, }
etotal : -5.33849427E+00
entropy : 0.00000000E+00
fermie : 2.93397296E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.16588512E-03, 3.52364851E-06, 3.03566935E-06, ]
- [ 3.52364851E-06, 2.06994901E-03, 2.66545993E-05, ]
- [ 3.03566935E-06, 2.66545993E-05, 2.06197301E-03, ]
pressure_GPa: -6.1763E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.13682444
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.697E-05; max= 41.467E-04
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= 5.000100000000 4.999950000250 4.999950000250 bohr
= 2.645938960671 2.645859584222 2.645859584222 angstroms
prteigrs : about to open file t13o_DS53_EIG
Fermi (or HOMO) energy (hartree) = 0.29340 Average Vxc (hartree)= -0.35522
Eigenvalues (hartree) for nkpt= 72 k points:
kpt# 1, nband= 3, wtk= 0.01389, kpt= -0.0833 0.0625 -0.1875 (reduced coord)
-0.43556 0.19841 0.33326
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 53, }
comment : Components of total free energy in Hartree
kinetic : 1.70614204179248E+00
hartree : 2.54538094583436E-01
xc : -1.62696478306401E+00
Ewald energy : -4.62301034955460E+00
psp_core : 3.08900891319223E-02
local_psp : -2.30842800344230E+00
non_local_psp : 1.22833864470165E+00
total_energy : -5.33849426585141E+00
total_energy_eV : -1.45267816702492E+02
band_energy : -5.18985005079966E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.16588512E-03 sigma(3 2)= 2.66545993E-05
sigma(2 2)= 2.06994901E-03 sigma(3 1)= 3.03566935E-06
sigma(3 3)= 2.06197301E-03 sigma(2 1)= 3.52364851E-06
-Cartesian components of stress tensor (GPa) [Pressure= -6.1763E+01 GPa]
- sigma(1 1)= 6.37225294E+01 sigma(3 2)= 7.84205253E-01
- sigma(2 2)= 6.08999922E+01 sigma(3 1)= 8.93124608E-02
- sigma(3 3)= 6.06653303E+01 sigma(2 1)= 1.03669301E-01
================================================================================
== DATASET 54 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 54, }
dimensions: {natom: 1, nkpt: 30, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 20, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 -0.0000463 -0.0000399 G(1)= 0.1999994 -0.0352675 -0.0303834
R(2)= 0.8682865 4.9240307 -0.0000436 G(2)= 0.0000016 0.2030851 -0.0303836
R(3)= 0.8682865 0.7285689 4.8698322 G(3)= 0.0000016 0.0000015 0.2053454
Unit cell volume ucvol= 1.1989652E+02 bohr^3
Angles (23,13,12)= 8.00000000E+01 8.00000000E+01 8.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.52640
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.191348 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 16.273 16.201
================================================================================
--- !BeginCycle
iteration_state: {dtset: 54, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.3144991949327 -5.314E+00 2.519E-02 3.807E+00
ETOT 2 -5.3386487927289 -2.415E-02 2.696E-03 8.179E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.07830491E-03 sigma(3 2)= -1.99069869E-05
sigma(2 2)= 2.08801743E-03 sigma(3 1)= -2.37246539E-05
sigma(3 3)= 2.09397431E-03 sigma(2 1)= -2.75383554E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 2.696E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 54, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, -0.0000463, -0.0000399, ]
- [ 0.8682865, 4.9240307, -0.0000436, ]
- [ 0.8682865, 0.7285689, 4.8698322, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 80.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1989652E+02
convergence: {deltae: -2.415E-02, res2: 8.179E-02, residm: 2.696E-03, diffor: null, }
etotal : -5.33864879E+00
entropy : 0.00000000E+00
fermie : 2.99053216E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.07830491E-03, -2.75383554E-05, -2.37246539E-05, ]
- [ -2.75383554E-05, 2.08801743E-03, -1.99069869E-05, ]
- [ -2.37246539E-05, -1.99069869E-05, 2.09397431E-03, ]
pressure_GPa: -6.1395E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.14022620
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.525E-05; max= 26.960E-04
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= 5.000000000667 5.000000000667 5.000000000667 bohr
= 2.645886043303 2.645886043303 2.645886043303 angstroms
prteigrs : about to open file t13o_DS54_EIG
Fermi (or HOMO) energy (hartree) = 0.29905 Average Vxc (hartree)= -0.35518
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 3, wtk= 0.02344, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.45623 0.25677 0.40185
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 54, }
comment : Components of total free energy in Hartree
kinetic : 1.70966917925097E+00
hartree : 2.55473199046890E-01
xc : -1.62744196734207E+00
Ewald energy : -4.62301034988239E+00
psp_core : 3.08900891127965E-02
local_psp : -2.31334968382749E+00
non_local_psp : 1.22912074091240E+00
total_energy : -5.33864879272889E+00
total_energy_eV : -1.45272021592671E+02
band_energy : -5.18339974092848E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.07830491E-03 sigma(3 2)= -1.99069869E-05
sigma(2 2)= 2.08801743E-03 sigma(3 1)= -2.37246539E-05
sigma(3 3)= 2.09397431E-03 sigma(2 1)= -2.75383554E-05
-Cartesian components of stress tensor (GPa) [Pressure= -6.1395E+01 GPa]
- sigma(1 1)= 6.11458311E+01 sigma(3 2)= -5.85683675E-01
- sigma(2 2)= 6.14315834E+01 sigma(3 1)= -6.98003300E-01
- sigma(3 3)= 6.16068407E+01 sigma(2 1)= -8.10206252E-01
================================================================================
== DATASET 61 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 61, }
dimensions: {natom: 1, nkpt: 48, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 37, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7480000 0.0000000 0.0000000 G(1)= 0.1739736 -0.0756711 -0.0756713
R(2)= 2.8741931 6.6079838 0.0000000 G(2)= 0.0000000 0.1513321 0.0000003
R(3)= 2.8741931 -0.0000123 6.6079838 G(3)= 0.0000000 0.0000000 0.1513321
Unit cell volume ucvol= 2.5098901E+02 bohr^3
Angles (23,13,12)= 8.08460000E+01 6.64930000E+01 6.64930000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.18622
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 34.042 34.002
================================================================================
--- !BeginCycle
iteration_state: {dtset: 61, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2645586403149 -5.265E+00 3.106E-02 6.651E+00
ETOT 2 -5.3225446298249 -5.799E-02 3.319E-02 1.555E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16813295E-03 sigma(3 2)= -1.12541765E-05
sigma(2 2)= 9.66399796E-04 sigma(3 1)= 3.56357458E-05
sigma(3 3)= 9.66399754E-04 sigma(2 1)= 3.56356793E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 3.319E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 61, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7480000, 0.0000000, 0.0000000, ]
- [ 2.8741931, 6.6079838, 0.0000000, ]
- [ 2.8741931, -0.0000123, 6.6079838, ]
lattice_lengths: [ 5.74800, 7.20600, 7.20600, ]
lattice_angles: [ 80.846, 66.493, 66.493, ] # degrees, (23, 13, 12)
lattice_volume: 2.5098901E+02
convergence: {deltae: -5.799E-02, res2: 1.555E-01, residm: 3.319E-02, diffor: null, }
etotal : -5.32254463E+00
entropy : 0.00000000E+00
fermie : 3.66310304E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.16813295E-03, 3.56356793E-05, 3.56357458E-05, ]
- [ 3.56356793E-05, 9.66399796E-04, -1.12541765E-05, ]
- [ 3.56357458E-05, -1.12541765E-05, 9.66399754E-04, ]
pressure_GPa: -3.0411E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.05711362
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.781E-04; max= 33.185E-03
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= 5.748000000000 7.206000000000 7.206000000000 bohr
= 3.041710594975 3.813250965100 3.813250965100 angstroms
prteigrs : about to open file t13o_DS61_EIG
Fermi (or HOMO) energy (hartree) = 0.03663 Average Vxc (hartree)= -0.26524
Eigenvalues (hartree) for nkpt= 48 k points:
kpt# 1, nband= 3, wtk= 0.02083, kpt= 0.0833 0.0833 -0.0417 (reduced coord)
-0.55612 0.03663 0.07333
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 61, }
comment : Components of total free energy in Hartree
kinetic : 1.50676420012777E+00
hartree : 5.49716977798146E-01
xc : -1.53143242494760E+00
Ewald energy : -3.58969909762484E+00
psp_core : 1.47560810776238E-02
local_psp : -3.48671901057017E+00
non_local_psp : 1.21406864431417E+00
total_energy : -5.32254462982489E+00
total_energy_eV : -1.44833805034147E+02
band_energy : -1.15197123343298E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16813295E-03 sigma(3 2)= -1.12541765E-05
sigma(2 2)= 9.66399796E-04 sigma(3 1)= 3.56357458E-05
sigma(3 3)= 9.66399754E-04 sigma(2 1)= 3.56356793E-05
-Cartesian components of stress tensor (GPa) [Pressure= -3.0411E+01 GPa]
- sigma(1 1)= 3.43676520E+01 sigma(3 2)= -3.31109249E-01
- sigma(2 2)= 2.84324588E+01 sigma(3 1)= 1.04843966E+00
- sigma(3 3)= 2.84324576E+01 sigma(2 1)= 1.04843771E+00
================================================================================
== DATASET 62 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 62, }
dimensions: {natom: 1, nkpt: 48, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 37, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7480000 0.0000000 0.0000000 G(1)= 0.1739736 -0.0756711 -0.0756713
R(2)= 2.8741931 6.6079838 0.0000000 G(2)= 0.0000000 0.1513321 0.0000003
R(3)= 2.8741931 -0.0000123 6.6079838 G(3)= 0.0000000 0.0000000 0.1513321
Unit cell volume ucvol= 2.5098901E+02 bohr^3
Angles (23,13,12)= 8.08460000E+01 6.64930000E+01 6.64930000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.18622
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 34.042 34.002
================================================================================
--- !BeginCycle
iteration_state: {dtset: 62, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2645586403149 -5.265E+00 3.106E-02 6.651E+00
ETOT 2 -5.3225446298249 -5.799E-02 3.319E-02 1.555E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16813295E-03 sigma(3 2)= -1.12541765E-05
sigma(2 2)= 9.66399796E-04 sigma(3 1)= 3.56357458E-05
sigma(3 3)= 9.66399754E-04 sigma(2 1)= 3.56356793E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 3.319E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 62, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7480000, 0.0000000, 0.0000000, ]
- [ 2.8741931, 6.6079838, 0.0000000, ]
- [ 2.8741931, -0.0000123, 6.6079838, ]
lattice_lengths: [ 5.74800, 7.20600, 7.20600, ]
lattice_angles: [ 80.846, 66.493, 66.493, ] # degrees, (23, 13, 12)
lattice_volume: 2.5098901E+02
convergence: {deltae: -5.799E-02, res2: 1.555E-01, residm: 3.319E-02, diffor: null, }
etotal : -5.32254463E+00
entropy : 0.00000000E+00
fermie : 3.66310304E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.16813295E-03, 3.56356793E-05, 3.56357458E-05, ]
- [ 3.56356793E-05, 9.66399796E-04, -1.12541765E-05, ]
- [ 3.56357458E-05, -1.12541765E-05, 9.66399754E-04, ]
pressure_GPa: -3.0411E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.05711362
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.781E-04; max= 33.185E-03
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= 5.748000000000 7.206000000000 7.206000000000 bohr
= 3.041710594975 3.813250965100 3.813250965100 angstroms
prteigrs : about to open file t13o_DS62_EIG
Fermi (or HOMO) energy (hartree) = 0.03663 Average Vxc (hartree)= -0.26524
Eigenvalues (hartree) for nkpt= 48 k points:
kpt# 1, nband= 3, wtk= 0.02083, kpt= 0.0833 0.0833 -0.0417 (reduced coord)
-0.55612 0.03663 0.07333
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 62, }
comment : Components of total free energy in Hartree
kinetic : 1.50676420012777E+00
hartree : 5.49716977798146E-01
xc : -1.53143242494760E+00
Ewald energy : -3.58969909762484E+00
psp_core : 1.47560810776238E-02
local_psp : -3.48671901057017E+00
non_local_psp : 1.21406864431417E+00
total_energy : -5.32254462982489E+00
total_energy_eV : -1.44833805034147E+02
band_energy : -1.15197123343298E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16813295E-03 sigma(3 2)= -1.12541765E-05
sigma(2 2)= 9.66399796E-04 sigma(3 1)= 3.56357458E-05
sigma(3 3)= 9.66399754E-04 sigma(2 1)= 3.56356793E-05
-Cartesian components of stress tensor (GPa) [Pressure= -3.0411E+01 GPa]
- sigma(1 1)= 3.43676520E+01 sigma(3 2)= -3.31109249E-01
- sigma(2 2)= 2.84324588E+01 sigma(3 1)= 1.04843966E+00
- sigma(3 3)= 2.84324576E+01 sigma(2 1)= 1.04843771E+00
================================================================================
== DATASET 63 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 63, }
dimensions: {natom: 1, nkpt: 16, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 37, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7480000 0.0000000 0.0000000 G(1)= 0.1739736 -0.0756660 -0.0756661
R(2)= 2.8740000 6.6079838 0.0000062 G(2)= 0.0000000 0.1513321 0.0000001
R(3)= 2.8740000 -0.0000062 6.6079838 G(3)= 0.0000000 -0.0000001 0.1513321
Unit cell volume ucvol= 2.5098901E+02 bohr^3
Angles (23,13,12)= 8.08469523E+01 6.64944082E+01 6.64944082E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19347
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.854 33.801
================================================================================
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2481549022357 -5.248E+00 2.397E-02 8.334E+00
ETOT 2 -5.3063315119215 -5.818E-02 7.170E-03 1.740E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47646374E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.02570376E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02570376E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 7.170E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 63, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7480000, 0.0000000, 0.0000000, ]
- [ 2.8740000, 6.6079838, 0.0000062, ]
- [ 2.8740000, -0.0000062, 6.6079838, ]
lattice_lengths: [ 5.74800, 7.20592, 7.20592, ]
lattice_angles: [ 80.847, 66.494, 66.494, ] # degrees, (23, 13, 12)
lattice_volume: 2.5098901E+02
convergence: {deltae: -5.818E-02, res2: 1.740E-01, residm: 7.170E-03, diffor: null, }
etotal : -5.30633151E+00
entropy : 0.00000000E+00
fermie : 5.58866267E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.47646374E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.02570376E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.02570376E-03, ]
pressure_GPa: -3.4598E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.96718943
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.267E-04; max= 71.697E-04
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= 5.748000000000 7.205922972859 7.205922972859 bohr
= 3.041710594975 3.813210204092 3.813210204092 angstroms
prteigrs : about to open file t13o_DS63_EIG
Fermi (or HOMO) energy (hartree) = 0.05589 Average Vxc (hartree)= -0.26520
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 3, wtk= 0.08333, kpt= -0.3333 -0.0417 -0.0417 (reduced coord)
-0.52288 -0.02527 0.09217
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 63, }
comment : Components of total free energy in Hartree
kinetic : 1.50883871919843E+00
hartree : 5.52960761302234E-01
xc : -1.51975134198498E+00
Ewald energy : -3.58969909656249E+00
psp_core : 1.47560810650063E-02
local_psp : -3.48944519743557E+00
non_local_psp : 1.21600856249585E+00
total_energy : -5.30633151192152E+00
total_energy_eV : -1.44392623659311E+02
band_energy : -1.15009900478415E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47646374E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.02570376E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02570376E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.4598E+01 GPa]
- sigma(1 1)= 4.34390558E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.01772415E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.01772415E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 64 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 64, }
dimensions: {natom: 1, nkpt: 16, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 37, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7480000 0.0000000 0.0000000 G(1)= 0.1739736 -0.0756660 -0.0756661
R(2)= 2.8740000 6.6079838 0.0000062 G(2)= 0.0000000 0.1513321 0.0000001
R(3)= 2.8740000 -0.0000062 6.6079838 G(3)= 0.0000000 -0.0000001 0.1513321
Unit cell volume ucvol= 2.5098901E+02 bohr^3
Angles (23,13,12)= 8.08469523E+01 6.64944082E+01 6.64944082E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 2.000 => boxcut(ratio)= 2.19347
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.854 33.801
================================================================================
--- !BeginCycle
iteration_state: {dtset: 64, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2481549022357 -5.248E+00 2.397E-02 8.334E+00
ETOT 2 -5.3063315119215 -5.818E-02 7.170E-03 1.740E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47646374E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.02570376E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02570376E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 7.170E-03 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 64, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7480000, 0.0000000, 0.0000000, ]
- [ 2.8740000, 6.6079838, 0.0000062, ]
- [ 2.8740000, -0.0000062, 6.6079838, ]
lattice_lengths: [ 5.74800, 7.20592, 7.20592, ]
lattice_angles: [ 80.847, 66.494, 66.494, ] # degrees, (23, 13, 12)
lattice_volume: 2.5098901E+02
convergence: {deltae: -5.818E-02, res2: 1.740E-01, residm: 7.170E-03, diffor: null, }
etotal : -5.30633151E+00
entropy : 0.00000000E+00
fermie : 5.58866267E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.47646374E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.02570376E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.02570376E-03, ]
pressure_GPa: -3.4598E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.96718943
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.267E-04; max= 71.697E-04
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= 5.748000000000 7.205922972859 7.205922972859 bohr
= 3.041710594975 3.813210204092 3.813210204092 angstroms
prteigrs : about to open file t13o_DS64_EIG
Fermi (or HOMO) energy (hartree) = 0.05589 Average Vxc (hartree)= -0.26520
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 3, wtk= 0.08333, kpt= -0.3333 -0.0417 -0.0417 (reduced coord)
-0.52288 -0.02527 0.09217
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 64, }
comment : Components of total free energy in Hartree
kinetic : 1.50883871919843E+00
hartree : 5.52960761302234E-01
xc : -1.51975134198498E+00
Ewald energy : -3.58969909656249E+00
psp_core : 1.47560810650063E-02
local_psp : -3.48944519743557E+00
non_local_psp : 1.21600856249585E+00
total_energy : -5.30633151192152E+00
total_energy_eV : -1.44392623659311E+02
band_energy : -1.15009900478415E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47646374E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.02570376E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02570376E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.4598E+01 GPa]
- sigma(1 1)= 4.34390558E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.01772415E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.01772415E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 71 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 71, }
dimensions: {natom: 1, nkpt: 61, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 32, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0010000 0.0000000 0.0000000 G(1)= 0.1249844 -0.0721569 -0.0000044
R(2)= 2.4999244 4.3301707 0.0000000 G(2)= 0.0000000 0.2309378 0.0000070
R(3)= 0.0001047 -0.0001814 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.0787417E+02 bohr^3
Angles (23,13,12)= 9.00010000E+01 8.99990000E+01 6.00010000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 27.908 27.834
================================================================================
--- !BeginCycle
iteration_state: {dtset: 71, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2760010108988 -5.276E+00 3.638E-02 6.892E+00
ETOT 2 -5.3303864675403 -5.439E-02 1.843E-02 1.279E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43765743E-03 sigma(3 2)= 2.61493163E-06
sigma(2 2)= 1.67430181E-03 sigma(3 1)= 1.12422114E-06
sigma(3 3)= 7.42242190E-04 sigma(2 1)= 2.27117919E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.843E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 71, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0010000, 0.0000000, 0.0000000, ]
- [ 2.4999244, 4.3301707, 0.0000000, ]
- [ 0.0001047, -0.0001814, 6.0000000, ]
lattice_lengths: [ 8.00100, 5.00000, 6.00000, ]
lattice_angles: [ 90.001, 89.999, 60.001, ] # degrees, (23, 13, 12)
lattice_volume: 2.0787417E+02
convergence: {deltae: -5.439E-02, res2: 1.279E-01, residm: 1.843E-02, diffor: null, }
etotal : -5.33038647E+00
entropy : 0.00000000E+00
fermie : 7.21442411E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.43765743E-03, 2.27117919E-04, 1.12422114E-06, ]
- [ 2.27117919E-04, 1.67430181E-03, 2.61493163E-06, ]
- [ 1.12422114E-06, 2.61493163E-06, 7.42242190E-04, ]
pressure_GPa: -3.7798E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.16795881
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.391E-04; max= 18.434E-03
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= 8.001000000000 5.000000000000 6.000000000000 bohr
= 4.233946845929 2.645886042950 3.175063251540 angstroms
prteigrs : about to open file t13o_DS71_EIG
Fermi (or HOMO) energy (hartree) = 0.07214 Average Vxc (hartree)= -0.28216
Eigenvalues (hartree) for nkpt= 61 k points:
kpt# 1, nband= 3, wtk= 0.00833, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.54610 0.07214 0.12433
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 71, }
comment : Components of total free energy in Hartree
kinetic : 1.57483361235937E+00
hartree : 5.69196660792391E-01
xc : -1.57022715844759E+00
Ewald energy : -3.72589339969331E+00
psp_core : 1.78166151182075E-02
local_psp : -3.39432407987813E+00
non_local_psp : 1.19821128220878E+00
total_energy : -5.33038646754028E+00
total_energy_eV : -1.45047192290388E+02
band_energy : -1.03382968712438E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43765743E-03 sigma(3 2)= 2.61493163E-06
sigma(2 2)= 1.67430181E-03 sigma(3 1)= 1.12422114E-06
sigma(3 3)= 7.42242190E-04 sigma(2 1)= 2.27117919E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.7798E+01 GPa]
- sigma(1 1)= 4.22973347E+01 sigma(3 2)= 7.69339319E-02
- sigma(2 2)= 4.92596515E+01 sigma(3 1)= 3.30757223E-02
- sigma(3 3)= 2.18375155E+01 sigma(2 1)= 6.68203876E+00
================================================================================
== DATASET 72 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 72, }
dimensions: {natom: 1, nkpt: 61, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 32, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0010000 0.0000000 0.0000000 G(1)= 0.1249844 -0.0721569 -0.0000044
R(2)= 2.4999244 4.3301707 0.0000000 G(2)= 0.0000000 0.2309378 0.0000070
R(3)= 0.0001047 -0.0001814 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.0787417E+02 bohr^3
Angles (23,13,12)= 9.00010000E+01 8.99990000E+01 6.00010000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 27.908 27.834
================================================================================
--- !BeginCycle
iteration_state: {dtset: 72, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2760010108988 -5.276E+00 3.638E-02 6.892E+00
ETOT 2 -5.3303864675403 -5.439E-02 1.843E-02 1.279E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43765743E-03 sigma(3 2)= 2.61493163E-06
sigma(2 2)= 1.67430181E-03 sigma(3 1)= 1.12422114E-06
sigma(3 3)= 7.42242190E-04 sigma(2 1)= 2.27117919E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.843E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 72, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0010000, 0.0000000, 0.0000000, ]
- [ 2.4999244, 4.3301707, 0.0000000, ]
- [ 0.0001047, -0.0001814, 6.0000000, ]
lattice_lengths: [ 8.00100, 5.00000, 6.00000, ]
lattice_angles: [ 90.001, 89.999, 60.001, ] # degrees, (23, 13, 12)
lattice_volume: 2.0787417E+02
convergence: {deltae: -5.439E-02, res2: 1.279E-01, residm: 1.843E-02, diffor: null, }
etotal : -5.33038647E+00
entropy : 0.00000000E+00
fermie : 7.21442411E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.43765743E-03, 2.27117919E-04, 1.12422114E-06, ]
- [ 2.27117919E-04, 1.67430181E-03, 2.61493163E-06, ]
- [ 1.12422114E-06, 2.61493163E-06, 7.42242190E-04, ]
pressure_GPa: -3.7798E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.16795881
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.391E-04; max= 18.434E-03
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= 8.001000000000 5.000000000000 6.000000000000 bohr
= 4.233946845929 2.645886042950 3.175063251540 angstroms
prteigrs : about to open file t13o_DS72_EIG
Fermi (or HOMO) energy (hartree) = 0.07214 Average Vxc (hartree)= -0.28216
Eigenvalues (hartree) for nkpt= 61 k points:
kpt# 1, nband= 3, wtk= 0.00833, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.54610 0.07214 0.12433
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 72, }
comment : Components of total free energy in Hartree
kinetic : 1.57483361235937E+00
hartree : 5.69196660792391E-01
xc : -1.57022715844759E+00
Ewald energy : -3.72589339969331E+00
psp_core : 1.78166151182075E-02
local_psp : -3.39432407987813E+00
non_local_psp : 1.19821128220878E+00
total_energy : -5.33038646754028E+00
total_energy_eV : -1.45047192290388E+02
band_energy : -1.03382968712438E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.43765743E-03 sigma(3 2)= 2.61493163E-06
sigma(2 2)= 1.67430181E-03 sigma(3 1)= 1.12422114E-06
sigma(3 3)= 7.42242190E-04 sigma(2 1)= 2.27117919E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.7798E+01 GPa]
- sigma(1 1)= 4.22973347E+01 sigma(3 2)= 7.69339319E-02
- sigma(2 2)= 4.92596515E+01 sigma(3 1)= 3.30757223E-02
- sigma(3 3)= 2.18375155E+01 sigma(2 1)= 6.68203876E+00
================================================================================
== DATASET 73 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 73, }
dimensions: {natom: 1, nkpt: 40, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 32, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0010000 0.0000000 0.0000000 G(1)= 0.1249844 -0.0721569 0.0000000
R(2)= 2.4999244 4.3301707 0.0000000 G(2)= 0.0000000 0.2309378 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.0787417E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 6.00010000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 27.908 27.834
================================================================================
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2771390146891 -5.277E+00 3.339E-02 6.857E+00
ETOT 2 -5.3303529151511 -5.321E-02 1.019E-02 1.362E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45353667E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67271218E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37849335E-04 sigma(2 1)= 2.18417714E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.019E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 73, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0010000, 0.0000000, 0.0000000, ]
- [ 2.4999244, 4.3301707, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 8.00100, 5.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 60.001, ] # degrees, (23, 13, 12)
lattice_volume: 2.0787417E+02
convergence: {deltae: -5.321E-02, res2: 1.362E-01, residm: 1.019E-02, diffor: null, }
etotal : -5.33035292E+00
entropy : 0.00000000E+00
fermie : 7.20437678E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.45353667E-03, 2.18417714E-04, 0.00000000E+00, ]
- [ 2.18417714E-04, 1.67271218E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.37849335E-04, ]
pressure_GPa: -3.7895E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.16646869
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.386E-04; max= 10.190E-03
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= 8.001000000000 5.000000000000 6.000000000000 bohr
= 4.233946845929 2.645886042950 3.175063251540 angstroms
prteigrs : about to open file t13o_DS73_EIG
Fermi (or HOMO) energy (hartree) = 0.07204 Average Vxc (hartree)= -0.28230
Eigenvalues (hartree) for nkpt= 40 k points:
kpt# 1, nband= 3, wtk= 0.03333, kpt= -0.0667 0.1000 -0.1250 (reduced coord)
-0.53599 0.01934 0.08915
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 73, }
comment : Components of total free energy in Hartree
kinetic : 1.57296778475653E+00
hartree : 5.67268092669099E-01
xc : -1.56962448401557E+00
Ewald energy : -3.72589339849698E+00
psp_core : 1.78166151073533E-02
local_psp : -3.39099707242218E+00
non_local_psp : 1.19810954725065E+00
total_energy : -5.33035291515111E+00
total_energy_eV : -1.45046279283447E+02
band_energy : -1.03294695399644E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45353667E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67271218E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37849335E-04 sigma(2 1)= 2.18417714E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.7895E+01 GPa]
- sigma(1 1)= 4.27645180E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.92128831E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.17082733E+01 sigma(2 1)= 6.42606992E+00
================================================================================
== DATASET 74 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 74, }
dimensions: {natom: 1, nkpt: 40, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 32, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0010000 0.0000000 0.0000000 G(1)= 0.1249844 -0.0721569 0.0000000
R(2)= 2.4999244 4.3301707 0.0000000 G(2)= 0.0000000 0.2309378 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 2.0787417E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 6.00010000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 27.908 27.834
================================================================================
--- !BeginCycle
iteration_state: {dtset: 74, }
solver: {iscf: 7, nstep: 2, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.2771390146891 -5.277E+00 3.339E-02 6.857E+00
ETOT 2 -5.3303529151511 -5.321E-02 1.019E-02 1.362E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45353667E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67271218E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37849335E-04 sigma(2 1)= 2.18417714E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.019E-02 exceeds tolwfr= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 74, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0010000, 0.0000000, 0.0000000, ]
- [ 2.4999244, 4.3301707, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 8.00100, 5.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 60.001, ] # degrees, (23, 13, 12)
lattice_volume: 2.0787417E+02
convergence: {deltae: -5.321E-02, res2: 1.362E-01, residm: 1.019E-02, diffor: null, }
etotal : -5.33035292E+00
entropy : 0.00000000E+00
fermie : 7.20437678E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.45353667E-03, 2.18417714E-04, 0.00000000E+00, ]
- [ 2.18417714E-04, 1.67271218E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.37849335E-04, ]
pressure_GPa: -3.7895E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.16646869
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.386E-04; max= 10.190E-03
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= 8.001000000000 5.000000000000 6.000000000000 bohr
= 4.233946845929 2.645886042950 3.175063251540 angstroms
prteigrs : about to open file t13o_DS74_EIG
Fermi (or HOMO) energy (hartree) = 0.07204 Average Vxc (hartree)= -0.28230
Eigenvalues (hartree) for nkpt= 40 k points:
kpt# 1, nband= 3, wtk= 0.03333, kpt= -0.0667 0.1000 -0.1250 (reduced coord)
-0.53599 0.01934 0.08915
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 74, }
comment : Components of total free energy in Hartree
kinetic : 1.57296778475653E+00
hartree : 5.67268092669099E-01
xc : -1.56962448401557E+00
Ewald energy : -3.72589339849698E+00
psp_core : 1.78166151073533E-02
local_psp : -3.39099707242218E+00
non_local_psp : 1.19810954725065E+00
total_energy : -5.33035291515111E+00
total_energy_eV : -1.45046279283447E+02
band_energy : -1.03294695399644E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45353667E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67271218E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37849335E-04 sigma(2 1)= 2.18417714E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.7895E+01 GPa]
- sigma(1 1)= 4.27645180E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.92128831E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.17082733E+01 sigma(2 1)= 6.42606992E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell11 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell12 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell13 5.0001000000E+00 4.9999500000E+00 4.9999500000E+00 Bohr
acell14 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
acell21 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell22 7.0713948494E+00 7.0713948494E+00 7.0714567103E+00 Bohr
acell23 7.0713683326E+00 7.0713594930E+00 7.0713594930E+00 Bohr
acell24 7.0713624388E+00 7.0713624388E+00 7.0713624388E+00 Bohr
acell31 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell32 8.6606870481E+00 8.6606870481E+00 8.6606870481E+00 Bohr
acell33 8.6606870481E+00 8.6606870481E+00 8.6606870481E+00 Bohr
acell34 8.6606870481E+00 8.6606870481E+00 8.6606870481E+00 Bohr
acell41 7.0000000000E+00 5.0000000000E+00 5.0001000000E+00 Bohr
acell42 7.0000000000E+00 4.9999872124E+00 5.0001000000E+00 Bohr
acell43 7.0000000000E+00 4.9999872124E+00 5.0001000000E+00 Bohr
acell44 7.0000000000E+00 5.0000500000E+00 5.0000500000E+00 Bohr
acell51 5.0001000000E+00 5.0000000000E+00 4.9999000000E+00 Bohr
acell52 5.0000500002E+00 5.0000500002E+00 4.9999000000E+00 Bohr
acell53 5.0001000000E+00 4.9999500003E+00 4.9999500003E+00 Bohr
acell54 5.0000000007E+00 5.0000000007E+00 5.0000000007E+00 Bohr
acell61 5.7480000000E+00 7.2060000000E+00 7.2060000000E+00 Bohr
acell62 5.7480000000E+00 7.2060000000E+00 7.2060000000E+00 Bohr
acell63 5.7480000000E+00 7.2059229729E+00 7.2059229729E+00 Bohr
acell64 5.7480000000E+00 7.2059229729E+00 7.2059229729E+00 Bohr
acell71 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell72 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell73 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell74 8.0010000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
amu 1.20110000E+01
ecut 2.00000000E+00 Hartree
etotal11 -5.3359538751E+00
etotal12 -5.3301334157E+00
etotal13 -5.3301788947E+00
etotal14 -5.3371865040E+00
etotal21 -5.2979869977E+00
etotal22 -5.2970655474E+00
etotal23 -5.3009468630E+00
etotal24 -5.3038823388E+00
etotal31 -5.2371521406E+00
etotal32 -5.2340921538E+00
etotal33 -5.2351536248E+00
etotal34 -5.2351536248E+00
etotal41 -5.3402382081E+00
etotal42 -5.3413154436E+00
etotal43 -5.3413154436E+00
etotal44 -5.3406035807E+00
etotal51 -5.3329463861E+00
etotal52 -5.3395045157E+00
etotal53 -5.3384942659E+00
etotal54 -5.3386487927E+00
etotal61 -5.3225446298E+00
etotal62 -5.3225446298E+00
etotal63 -5.3063315119E+00
etotal64 -5.3063315119E+00
etotal71 -5.3303864675E+00
etotal72 -5.3303864675E+00
etotal73 -5.3303529152E+00
etotal74 -5.3303529152E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart34 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart41 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart43 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart44 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart51 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart52 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart53 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart54 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart61 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart62 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart63 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart64 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart71 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart72 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart73 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart74 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk11 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 5 0
0 0 0 0 0 0 0 0 0 0
istwfk12 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 3 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0
istwfk13 2 0 3 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk21 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 5 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk22 0 2 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 7
istwfk24 0 0 0 3 0 0
istwfk31 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 9
istwfk44 0 0 0 0 0 0 0 0 0 0
0 0 0 0 3 0 0 7 0 0
0
istwfk51 2 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk63 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 9
istwfk64 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 9
istwfk71 2 0 4 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk72 2 0 4 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk73 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 0 0 0 0 0 2
istwfk74 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 0 0 0 0 0 2
outvar_i_n : Printing only first 50 k-points.
jdtset 11 12 13 14 21 22 23 24 31 32
33 34 41 42 43 44 51 52 53 54
61 62 63 64 71 72 73 74
kpt11 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.66666667E-01 0.00000000E+00 -2.50000000E-01
1.66666667E-01 1.25000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.66666667E-01 0.00000000E+00 5.00000000E-01
1.66666667E-01 1.25000000E-01 -3.75000000E-01
1.66666667E-01 2.50000000E-01 -2.50000000E-01
1.66666667E-01 3.75000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -3.75000000E-01
3.33333333E-01 1.25000000E-01 -2.50000000E-01
3.33333333E-01 2.50000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 1.25000000E-01 -1.25000000E-01
-3.33333333E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.25000000E-01 3.75000000E-01
1.66666667E-01 2.50000000E-01 5.00000000E-01
1.66666667E-01 3.75000000E-01 -3.75000000E-01
1.66666667E-01 5.00000000E-01 -2.50000000E-01
1.66666667E-01 -3.75000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 3.75000000E-01
3.33333333E-01 1.25000000E-01 5.00000000E-01
3.33333333E-01 2.50000000E-01 -3.75000000E-01
3.33333333E-01 3.75000000E-01 -2.50000000E-01
3.33333333E-01 5.00000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 1.25000000E-01 -3.75000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 3.75000000E-01 -1.25000000E-01
-3.33333333E-01 1.25000000E-01 -2.50000000E-01
-3.33333333E-01 2.50000000E-01 -1.25000000E-01
-1.66666667E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.25000000E-01 1.25000000E-01
1.66666667E-01 2.50000000E-01 2.50000000E-01
1.66666667E-01 3.75000000E-01 3.75000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 2.00000000E-01 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.00000000E-01 1.00000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E+00 2.00000000E-01
1.25000000E-01 1.00000000E-01 3.00000000E-01
0.00000000E+00 2.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E+00 4.00000000E-01
1.25000000E-01 1.00000000E-01 5.00000000E-01
0.00000000E+00 4.00000000E-01 0.00000000E+00
2.50000000E-01 2.00000000E-01 0.00000000E+00
1.25000000E-01 3.00000000E-01 1.00000000E-01
0.00000000E+00 4.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 1.00000000E-01 1.00000000E-01
2.50000000E-01 2.00000000E-01 2.00000000E-01
1.25000000E-01 3.00000000E-01 3.00000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
3.75000000E-01 1.00000000E-01 3.00000000E-01
2.50000000E-01 2.00000000E-01 4.00000000E-01
1.25000000E-01 3.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 4.00000000E-01
3.75000000E-01 1.00000000E-01 5.00000000E-01
2.50000000E-01 4.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 1.00000000E-01
5.00000000E-01 2.00000000E-01 0.00000000E+00
3.75000000E-01 3.00000000E-01 1.00000000E-01
2.50000000E-01 4.00000000E-01 2.00000000E-01
1.25000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 2.00000000E-01 2.00000000E-01
3.75000000E-01 3.00000000E-01 3.00000000E-01
2.50000000E-01 4.00000000E-01 4.00000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 2.00000000E-01 4.00000000E-01
3.75000000E-01 3.00000000E-01 5.00000000E-01
5.00000000E-01 4.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 1.00000000E-01
5.00000000E-01 4.00000000E-01 2.00000000E-01
3.75000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 4.00000000E-01 4.00000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
1.25000000E-01 1.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E+00 2.00000000E-01
3.75000000E-01 1.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
1.25000000E-01 1.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E+00 4.00000000E-01
2.50000000E-01 2.00000000E-01 2.00000000E-01
3.75000000E-01 1.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E+00 4.00000000E-01
5.00000000E-01 2.00000000E-01 2.00000000E-01
0.00000000E+00 2.00000000E-01 4.00000000E-01
1.25000000E-01 1.00000000E-01 5.00000000E-01
1.25000000E-01 3.00000000E-01 3.00000000E-01
2.50000000E-01 2.00000000E-01 4.00000000E-01
3.75000000E-01 1.00000000E-01 5.00000000E-01
3.75000000E-01 3.00000000E-01 3.00000000E-01
5.00000000E-01 2.00000000E-01 4.00000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
1.25000000E-01 3.00000000E-01 5.00000000E-01
2.50000000E-01 4.00000000E-01 4.00000000E-01
3.75000000E-01 3.00000000E-01 5.00000000E-01
5.00000000E-01 4.00000000E-01 4.00000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt14 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 -3.75000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt21 -1.00000000E-01 0.00000000E+00 -1.00000000E-01
-1.00000000E-01 0.00000000E+00 -3.00000000E-01
-1.00000000E-01 0.00000000E+00 5.00000000E-01
-1.00000000E-01 0.00000000E+00 3.00000000E-01
-1.00000000E-01 0.00000000E+00 1.00000000E-01
-3.00000000E-01 0.00000000E+00 -1.00000000E-01
-3.00000000E-01 0.00000000E+00 -3.00000000E-01
-1.00000000E-01 2.00000000E-01 -1.00000000E-01
-3.00000000E-01 0.00000000E+00 5.00000000E-01
-1.00000000E-01 2.00000000E-01 -3.00000000E-01
-3.00000000E-01 0.00000000E+00 3.00000000E-01
-1.00000000E-01 2.00000000E-01 5.00000000E-01
-3.00000000E-01 0.00000000E+00 1.00000000E-01
-1.00000000E-01 2.00000000E-01 3.00000000E-01
-1.00000000E-01 2.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E+00 -1.00000000E-01
5.00000000E-01 0.00000000E+00 -3.00000000E-01
-3.00000000E-01 2.00000000E-01 -1.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-3.00000000E-01 2.00000000E-01 -3.00000000E-01
-1.00000000E-01 4.00000000E-01 -1.00000000E-01
-3.00000000E-01 2.00000000E-01 5.00000000E-01
-1.00000000E-01 4.00000000E-01 -3.00000000E-01
-3.00000000E-01 2.00000000E-01 3.00000000E-01
-1.00000000E-01 4.00000000E-01 5.00000000E-01
-3.00000000E-01 2.00000000E-01 1.00000000E-01
-1.00000000E-01 4.00000000E-01 3.00000000E-01
-1.00000000E-01 4.00000000E-01 1.00000000E-01
5.00000000E-01 2.00000000E-01 -1.00000000E-01
5.00000000E-01 2.00000000E-01 -3.00000000E-01
-3.00000000E-01 4.00000000E-01 -1.00000000E-01
5.00000000E-01 2.00000000E-01 5.00000000E-01
-3.00000000E-01 4.00000000E-01 -3.00000000E-01
-1.00000000E-01 -4.00000000E-01 -1.00000000E-01
5.00000000E-01 2.00000000E-01 3.00000000E-01
-3.00000000E-01 4.00000000E-01 5.00000000E-01
-1.00000000E-01 -4.00000000E-01 -3.00000000E-01
5.00000000E-01 2.00000000E-01 1.00000000E-01
-3.00000000E-01 4.00000000E-01 3.00000000E-01
-1.00000000E-01 -4.00000000E-01 5.00000000E-01
-3.00000000E-01 4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 3.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.00000000E-01
3.00000000E-01 2.00000000E-01 -1.00000000E-01
3.00000000E-01 2.00000000E-01 -3.00000000E-01
5.00000000E-01 4.00000000E-01 -1.00000000E-01
3.00000000E-01 2.00000000E-01 5.00000000E-01
5.00000000E-01 4.00000000E-01 -3.00000000E-01
-3.00000000E-01 -4.00000000E-01 -1.00000000E-01
3.00000000E-01 2.00000000E-01 3.00000000E-01
kpt22 0.00000000E+00 0.00000000E+00 -3.33333333E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 -3.33333333E-01
8.33333333E-02 2.50000000E-01 -1.66666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
8.33333333E-02 2.50000000E-01 5.00000000E-01
1.66666667E-01 1.66666667E-01 -3.33333333E-01
0.00000000E+00 3.33333333E-01 0.00000000E+00
8.33333333E-02 2.50000000E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 3.33333333E-01
1.66666667E-01 1.66666667E-01 0.00000000E+00
8.33333333E-02 -4.16666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 5.00000000E-01
1.66666667E-01 5.00000000E-01 -3.33333333E-01
2.50000000E-01 4.16666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 1.66666667E-01
1.66666667E-01 5.00000000E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
8.33333333E-02 -8.33333333E-02 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt23 -1.00000000E-01 8.75000000E-02 1.87500000E-01
-1.00000000E-01 1.25000000E-02 -4.87500000E-01
-3.00000000E-01 1.25000000E-02 3.12500000E-01
-1.00000000E-01 1.12500000E-01 4.12500000E-01
-1.00000000E-01 2.12500000E-01 3.12500000E-01
-1.00000000E-01 3.75000000E-02 -2.62500000E-01
-3.00000000E-01 3.75000000E-02 -4.62500000E-01
-1.00000000E-01 1.37500000E-01 -3.62500000E-01
-3.00000000E-01 1.37500000E-01 4.37500000E-01
-1.00000000E-01 2.37500000E-01 -4.62500000E-01
-1.00000000E-01 3.37500000E-01 4.37500000E-01
-1.00000000E-01 6.25000000E-02 -3.75000000E-02
-3.00000000E-01 6.25000000E-02 -2.37500000E-01
5.00000000E-01 6.25000000E-02 -4.37500000E-01
-3.00000000E-01 8.75000000E-02 -1.25000000E-02
5.00000000E-01 8.75000000E-02 -2.12500000E-01
-3.00000000E-01 1.87500000E-01 -1.12500000E-01
5.00000000E-01 1.87500000E-01 -3.12500000E-01
kpt24 -1.66666667E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 3.33333333E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
kpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
1.66666667E-01 1.66666667E-01 5.00000000E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
1.66666667E-01 1.66666667E-01 -1.66666667E-01
3.33333333E-01 3.33333333E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
1.66666667E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 1.66666667E-01 5.00000000E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
1.66666667E-01 5.00000000E-01 -1.66666667E-01
5.00000000E-01 1.66666667E-01 -1.66666667E-01
3.33333333E-01 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt32 -2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-2.50000000E-01 8.33333333E-02 4.16666667E-01
4.16666667E-01 8.33333333E-02 4.16666667E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 8.33333333E-02 -2.50000000E-01
-4.16666667E-01 2.50000000E-01 -4.16666667E-01
kpt33 8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
8.33333333E-02 -2.50000000E-01 4.16666667E-01
2.50000000E-01 -4.16666667E-01 -4.16666667E-01
kpt34 8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
8.33333333E-02 -2.50000000E-01 4.16666667E-01
2.50000000E-01 -4.16666667E-01 -4.16666667E-01
kpt41 0.00000000E+00 -3.75000000E-01 -2.50000000E-02
0.00000000E+00 -2.50000000E-01 -5.00000000E-02
0.00000000E+00 -1.25000000E-01 -7.50000000E-02
0.00000000E+00 0.00000000E+00 -1.00000000E-01
0.00000000E+00 1.25000000E-01 -1.25000000E-01
0.00000000E+00 2.50000000E-01 -1.50000000E-01
0.00000000E+00 3.75000000E-01 -1.75000000E-01
0.00000000E+00 5.00000000E-01 -2.00000000E-01
0.00000000E+00 -3.75000000E-01 -2.25000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 -1.25000000E-01 -2.75000000E-01
1.66666667E-01 1.25000000E-01 -2.50000000E-02
1.66666667E-01 2.50000000E-01 -5.00000000E-02
1.66666667E-01 3.75000000E-01 -7.50000000E-02
1.66666667E-01 5.00000000E-01 -1.00000000E-01
1.66666667E-01 -3.75000000E-01 -1.25000000E-01
1.66666667E-01 -2.50000000E-01 -1.50000000E-01
1.66666667E-01 -1.25000000E-01 -1.75000000E-01
3.33333333E-01 -3.75000000E-01 -2.50000000E-02
3.33333333E-01 -2.50000000E-01 -5.00000000E-02
3.33333333E-01 -1.25000000E-01 -7.50000000E-02
0.00000000E+00 0.00000000E+00 -3.00000000E-01
0.00000000E+00 1.25000000E-01 -3.25000000E-01
0.00000000E+00 2.50000000E-01 -3.50000000E-01
0.00000000E+00 3.75000000E-01 -3.75000000E-01
0.00000000E+00 5.00000000E-01 -4.00000000E-01
0.00000000E+00 -3.75000000E-01 -4.25000000E-01
0.00000000E+00 -2.50000000E-01 -4.50000000E-01
0.00000000E+00 -1.25000000E-01 -4.75000000E-01
1.66666667E-01 0.00000000E+00 -2.00000000E-01
1.66666667E-01 1.25000000E-01 -2.25000000E-01
1.66666667E-01 2.50000000E-01 -2.50000000E-01
1.66666667E-01 3.75000000E-01 -2.75000000E-01
1.66666667E-01 5.00000000E-01 -3.00000000E-01
1.66666667E-01 -3.75000000E-01 -3.25000000E-01
1.66666667E-01 -2.50000000E-01 -3.50000000E-01
1.66666667E-01 -1.25000000E-01 -3.75000000E-01
3.33333333E-01 0.00000000E+00 -1.00000000E-01
3.33333333E-01 1.25000000E-01 -1.25000000E-01
3.33333333E-01 2.50000000E-01 -1.50000000E-01
3.33333333E-01 3.75000000E-01 -1.75000000E-01
3.33333333E-01 5.00000000E-01 -2.00000000E-01
3.33333333E-01 -3.75000000E-01 -2.25000000E-01
3.33333333E-01 -2.50000000E-01 -2.50000000E-01
3.33333333E-01 -1.25000000E-01 -2.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-02
5.00000000E-01 2.50000000E-01 -5.00000000E-02
5.00000000E-01 3.75000000E-01 -7.50000000E-02
5.00000000E-01 5.00000000E-01 -1.00000000E-01
5.00000000E-01 -3.75000000E-01 -1.25000000E-01
kpt42 8.33333333E-02 2.08333333E-02 8.33333333E-02
2.50000000E-01 2.08333333E-02 8.33333333E-02
4.16666667E-01 2.08333333E-02 8.33333333E-02
8.33333333E-02 1.45833333E-01 8.33333333E-02
2.50000000E-01 1.45833333E-01 8.33333333E-02
4.16666667E-01 1.45833333E-01 8.33333333E-02
8.33333333E-02 2.70833333E-01 8.33333333E-02
2.50000000E-01 2.70833333E-01 8.33333333E-02
4.16666667E-01 2.70833333E-01 8.33333333E-02
8.33333333E-02 3.95833333E-01 8.33333333E-02
2.50000000E-01 3.95833333E-01 8.33333333E-02
4.16666667E-01 3.95833333E-01 8.33333333E-02
8.33333333E-02 6.25000000E-02 2.50000000E-01
2.50000000E-01 6.25000000E-02 2.50000000E-01
4.16666667E-01 6.25000000E-02 2.50000000E-01
8.33333333E-02 1.87500000E-01 2.50000000E-01
2.50000000E-01 1.87500000E-01 2.50000000E-01
4.16666667E-01 1.87500000E-01 2.50000000E-01
8.33333333E-02 3.12500000E-01 2.50000000E-01
2.50000000E-01 3.12500000E-01 2.50000000E-01
4.16666667E-01 3.12500000E-01 2.50000000E-01
8.33333333E-02 -1.87500000E-01 2.50000000E-01
2.50000000E-01 -1.87500000E-01 2.50000000E-01
4.16666667E-01 -1.87500000E-01 2.50000000E-01
8.33333333E-02 1.04166667E-01 4.16666667E-01
2.50000000E-01 1.04166667E-01 4.16666667E-01
4.16666667E-01 1.04166667E-01 4.16666667E-01
8.33333333E-02 2.29166667E-01 4.16666667E-01
2.50000000E-01 2.29166667E-01 4.16666667E-01
4.16666667E-01 2.29166667E-01 4.16666667E-01
8.33333333E-02 -3.95833333E-01 4.16666667E-01
2.50000000E-01 -3.95833333E-01 4.16666667E-01
4.16666667E-01 -3.95833333E-01 4.16666667E-01
8.33333333E-02 -2.70833333E-01 4.16666667E-01
2.50000000E-01 -2.70833333E-01 4.16666667E-01
4.16666667E-01 -2.70833333E-01 4.16666667E-01
kpt43 8.33333333E-02 2.08333333E-02 8.33333333E-02
2.50000000E-01 2.08333333E-02 8.33333333E-02
4.16666667E-01 2.08333333E-02 8.33333333E-02
8.33333333E-02 1.45833333E-01 8.33333333E-02
2.50000000E-01 1.45833333E-01 8.33333333E-02
4.16666667E-01 1.45833333E-01 8.33333333E-02
8.33333333E-02 2.70833333E-01 8.33333333E-02
2.50000000E-01 2.70833333E-01 8.33333333E-02
4.16666667E-01 2.70833333E-01 8.33333333E-02
8.33333333E-02 3.95833333E-01 8.33333333E-02
2.50000000E-01 3.95833333E-01 8.33333333E-02
4.16666667E-01 3.95833333E-01 8.33333333E-02
8.33333333E-02 6.25000000E-02 2.50000000E-01
2.50000000E-01 6.25000000E-02 2.50000000E-01
4.16666667E-01 6.25000000E-02 2.50000000E-01
8.33333333E-02 1.87500000E-01 2.50000000E-01
2.50000000E-01 1.87500000E-01 2.50000000E-01
4.16666667E-01 1.87500000E-01 2.50000000E-01
8.33333333E-02 3.12500000E-01 2.50000000E-01
2.50000000E-01 3.12500000E-01 2.50000000E-01
4.16666667E-01 3.12500000E-01 2.50000000E-01
8.33333333E-02 -1.87500000E-01 2.50000000E-01
2.50000000E-01 -1.87500000E-01 2.50000000E-01
4.16666667E-01 -1.87500000E-01 2.50000000E-01
8.33333333E-02 1.04166667E-01 4.16666667E-01
2.50000000E-01 1.04166667E-01 4.16666667E-01
4.16666667E-01 1.04166667E-01 4.16666667E-01
8.33333333E-02 2.29166667E-01 4.16666667E-01
2.50000000E-01 2.29166667E-01 4.16666667E-01
4.16666667E-01 2.29166667E-01 4.16666667E-01
8.33333333E-02 -3.95833333E-01 4.16666667E-01
2.50000000E-01 -3.95833333E-01 4.16666667E-01
4.16666667E-01 -3.95833333E-01 4.16666667E-01
8.33333333E-02 -2.70833333E-01 4.16666667E-01
2.50000000E-01 -2.70833333E-01 4.16666667E-01
4.16666667E-01 -2.70833333E-01 4.16666667E-01
kpt44 1.00000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 1.66666667E-01 0.00000000E+00
1.00000000E-01 3.33333333E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 0.00000000E+00
1.00000000E-01 1.66666667E-01 1.66666667E-01
1.00000000E-01 3.33333333E-01 1.66666667E-01
1.00000000E-01 3.33333333E-01 3.33333333E-01
3.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 1.66666667E-01 0.00000000E+00
3.00000000E-01 3.33333333E-01 0.00000000E+00
3.00000000E-01 5.00000000E-01 0.00000000E+00
3.00000000E-01 1.66666667E-01 1.66666667E-01
3.00000000E-01 3.33333333E-01 1.66666667E-01
3.00000000E-01 3.33333333E-01 3.33333333E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
kpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 2.00000000E-01 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 1.00000000E-01 1.00000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
2.00000000E-01 0.00000000E+00 2.00000000E-01
1.00000000E-01 1.00000000E-01 3.00000000E-01
0.00000000E+00 2.00000000E-01 4.00000000E-01
2.00000000E-01 0.00000000E+00 4.00000000E-01
1.00000000E-01 1.00000000E-01 5.00000000E-01
0.00000000E+00 2.00000000E-01 -4.00000000E-01
2.00000000E-01 0.00000000E+00 -4.00000000E-01
1.00000000E-01 1.00000000E-01 -3.00000000E-01
0.00000000E+00 2.00000000E-01 -2.00000000E-01
2.00000000E-01 0.00000000E+00 -2.00000000E-01
1.00000000E-01 1.00000000E-01 -1.00000000E-01
0.00000000E+00 4.00000000E-01 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
1.00000000E-01 3.00000000E-01 1.00000000E-01
0.00000000E+00 4.00000000E-01 2.00000000E-01
4.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 1.00000000E-01 1.00000000E-01
2.00000000E-01 2.00000000E-01 2.00000000E-01
1.00000000E-01 3.00000000E-01 3.00000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
4.00000000E-01 0.00000000E+00 2.00000000E-01
3.00000000E-01 1.00000000E-01 3.00000000E-01
2.00000000E-01 2.00000000E-01 4.00000000E-01
1.00000000E-01 3.00000000E-01 5.00000000E-01
0.00000000E+00 4.00000000E-01 -4.00000000E-01
4.00000000E-01 0.00000000E+00 4.00000000E-01
3.00000000E-01 1.00000000E-01 5.00000000E-01
2.00000000E-01 2.00000000E-01 -4.00000000E-01
1.00000000E-01 3.00000000E-01 -3.00000000E-01
0.00000000E+00 4.00000000E-01 -2.00000000E-01
4.00000000E-01 0.00000000E+00 -4.00000000E-01
3.00000000E-01 1.00000000E-01 -3.00000000E-01
2.00000000E-01 2.00000000E-01 -2.00000000E-01
1.00000000E-01 3.00000000E-01 -1.00000000E-01
4.00000000E-01 0.00000000E+00 -2.00000000E-01
3.00000000E-01 1.00000000E-01 -1.00000000E-01
2.00000000E-01 4.00000000E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 1.00000000E-01
4.00000000E-01 2.00000000E-01 0.00000000E+00
3.00000000E-01 3.00000000E-01 1.00000000E-01
2.00000000E-01 4.00000000E-01 2.00000000E-01
1.00000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 1.00000000E-01 1.00000000E-01
kpt52 5.00000000E-01 0.00000000E+00 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
-3.12500000E-01 6.25000000E-02 -1.25000000E-01
-6.25000000E-02 6.25000000E-02 -2.50000000E-01
-1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
1.87500000E-01 6.25000000E-02 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
4.37500000E-01 6.25000000E-02 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
-3.12500000E-01 6.25000000E-02 -3.75000000E-01
-3.75000000E-01 1.25000000E-01 -2.50000000E-01
-4.37500000E-01 1.87500000E-01 -1.25000000E-01
-6.25000000E-02 6.25000000E-02 5.00000000E-01
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
-1.87500000E-01 1.87500000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -1.25000000E-01
-6.25000000E-02 3.12500000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
1.87500000E-01 6.25000000E-02 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -2.50000000E-01
4.37500000E-01 6.25000000E-02 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.12500000E-01 1.87500000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
-3.12500000E-01 6.25000000E-02 3.75000000E-01
-3.75000000E-01 1.25000000E-01 5.00000000E-01
-4.37500000E-01 1.87500000E-01 -3.75000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
4.37500000E-01 3.12500000E-01 -1.25000000E-01
-1.87500000E-01 1.87500000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -3.75000000E-01
-3.12500000E-01 3.12500000E-01 -2.50000000E-01
-3.75000000E-01 3.75000000E-01 -1.25000000E-01
-1.25000000E-01 3.75000000E-01 -2.50000000E-01
-1.87500000E-01 4.37500000E-01 -1.25000000E-01
1.87500000E-01 6.25000000E-02 3.75000000E-01
1.25000000E-01 1.25000000E-01 5.00000000E-01
4.37500000E-01 6.25000000E-02 2.50000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
3.12500000E-01 1.87500000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.37500000E-01 1.87500000E-01 3.75000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
4.37500000E-01 3.12500000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 -2.50000000E-01
-6.25000000E-02 6.25000000E-02 0.00000000E+00
kpt53 -8.33333333E-02 6.25000000E-02 -1.87500000E-01
-8.33333333E-02 1.87500000E-01 -6.25000000E-02
-8.33333333E-02 2.08333333E-02 -3.95833333E-01
-8.33333333E-02 1.45833333E-01 -2.70833333E-01
-8.33333333E-02 2.70833333E-01 -1.45833333E-01
-8.33333333E-02 3.95833333E-01 -2.08333333E-02
-8.33333333E-02 1.04166667E-01 -4.79166667E-01
-8.33333333E-02 2.29166667E-01 -3.54166667E-01
-8.33333333E-02 3.54166667E-01 -2.29166667E-01
-8.33333333E-02 4.79166667E-01 -1.04166667E-01
-8.33333333E-02 6.25000000E-02 3.12500000E-01
-8.33333333E-02 1.87500000E-01 4.37500000E-01
-8.33333333E-02 3.12500000E-01 -4.37500000E-01
-8.33333333E-02 4.37500000E-01 -3.12500000E-01
-8.33333333E-02 -4.37500000E-01 -1.87500000E-01
-8.33333333E-02 -3.12500000E-01 -6.25000000E-02
-8.33333333E-02 2.08333333E-02 1.04166667E-01
-8.33333333E-02 1.45833333E-01 2.29166667E-01
-8.33333333E-02 2.70833333E-01 3.54166667E-01
-8.33333333E-02 3.95833333E-01 4.79166667E-01
-8.33333333E-02 -4.79166667E-01 -3.95833333E-01
-8.33333333E-02 -3.54166667E-01 -2.70833333E-01
-8.33333333E-02 -2.29166667E-01 -1.45833333E-01
-8.33333333E-02 -1.04166667E-01 -2.08333333E-02
-2.50000000E-01 6.25000000E-02 -1.87500000E-01
-2.50000000E-01 1.87500000E-01 -6.25000000E-02
-2.50000000E-01 2.08333333E-02 -3.95833333E-01
-2.50000000E-01 1.45833333E-01 -2.70833333E-01
-2.50000000E-01 2.70833333E-01 -1.45833333E-01
-2.50000000E-01 3.95833333E-01 -2.08333333E-02
-2.50000000E-01 1.04166667E-01 -4.79166667E-01
-2.50000000E-01 2.29166667E-01 -3.54166667E-01
-2.50000000E-01 3.54166667E-01 -2.29166667E-01
-2.50000000E-01 4.79166667E-01 -1.04166667E-01
-2.50000000E-01 6.25000000E-02 3.12500000E-01
-2.50000000E-01 1.87500000E-01 4.37500000E-01
-2.50000000E-01 3.12500000E-01 -4.37500000E-01
-2.50000000E-01 4.37500000E-01 -3.12500000E-01
-2.50000000E-01 -4.37500000E-01 -1.87500000E-01
-2.50000000E-01 -3.12500000E-01 -6.25000000E-02
-2.50000000E-01 2.08333333E-02 1.04166667E-01
-2.50000000E-01 1.45833333E-01 2.29166667E-01
-2.50000000E-01 2.70833333E-01 3.54166667E-01
-2.50000000E-01 3.95833333E-01 4.79166667E-01
-2.50000000E-01 -4.79166667E-01 -3.95833333E-01
-2.50000000E-01 -3.54166667E-01 -2.70833333E-01
-2.50000000E-01 -2.29166667E-01 -1.45833333E-01
-2.50000000E-01 -1.04166667E-01 -2.08333333E-02
-4.16666667E-01 6.25000000E-02 -1.87500000E-01
-4.16666667E-01 1.87500000E-01 -6.25000000E-02
kpt54 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 2.50000000E-01 2.50000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 -3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt61 8.33333333E-02 8.33333333E-02 -4.16666667E-02
8.33333333E-02 3.33333333E-01 -4.16666667E-02
8.33333333E-02 2.08333333E-01 -1.66666667E-01
8.33333333E-02 8.33333333E-02 -2.91666667E-01
8.33333333E-02 -4.16666667E-01 -4.16666667E-02
8.33333333E-02 4.58333333E-01 -1.66666667E-01
8.33333333E-02 3.33333333E-01 -2.91666667E-01
8.33333333E-02 2.08333333E-01 -4.16666667E-01
8.33333333E-02 8.33333333E-02 4.58333333E-01
8.33333333E-02 -1.66666667E-01 -4.16666667E-02
8.33333333E-02 -2.91666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 -2.91666667E-01
8.33333333E-02 4.58333333E-01 -4.16666667E-01
8.33333333E-02 3.33333333E-01 4.58333333E-01
8.33333333E-02 2.08333333E-01 3.33333333E-01
8.33333333E-02 8.33333333E-02 2.08333333E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 -2.50000000E-01 -1.25000000E-01
2.50000000E-01 -3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
4.16666667E-01 4.16666667E-02 -8.33333333E-02
4.16666667E-01 2.91666667E-01 -8.33333333E-02
4.16666667E-01 1.66666667E-01 -2.08333333E-01
4.16666667E-01 4.16666667E-02 -3.33333333E-01
4.16666667E-01 -4.58333333E-01 -8.33333333E-02
4.16666667E-01 4.16666667E-01 -2.08333333E-01
4.16666667E-01 2.91666667E-01 -3.33333333E-01
4.16666667E-01 1.66666667E-01 -4.58333333E-01
4.16666667E-01 4.16666667E-02 4.16666667E-01
4.16666667E-01 -2.08333333E-01 -8.33333333E-02
4.16666667E-01 -3.33333333E-01 -2.08333333E-01
4.16666667E-01 -4.58333333E-01 -3.33333333E-01
4.16666667E-01 4.16666667E-01 -4.58333333E-01
4.16666667E-01 2.91666667E-01 4.16666667E-01
4.16666667E-01 1.66666667E-01 2.91666667E-01
4.16666667E-01 4.16666667E-02 1.66666667E-01
kpt62 8.33333333E-02 8.33333333E-02 -4.16666667E-02
8.33333333E-02 3.33333333E-01 -4.16666667E-02
8.33333333E-02 2.08333333E-01 -1.66666667E-01
8.33333333E-02 8.33333333E-02 -2.91666667E-01
8.33333333E-02 -4.16666667E-01 -4.16666667E-02
8.33333333E-02 4.58333333E-01 -1.66666667E-01
8.33333333E-02 3.33333333E-01 -2.91666667E-01
8.33333333E-02 2.08333333E-01 -4.16666667E-01
8.33333333E-02 8.33333333E-02 4.58333333E-01
8.33333333E-02 -1.66666667E-01 -4.16666667E-02
8.33333333E-02 -2.91666667E-01 -1.66666667E-01
8.33333333E-02 -4.16666667E-01 -2.91666667E-01
8.33333333E-02 4.58333333E-01 -4.16666667E-01
8.33333333E-02 3.33333333E-01 4.58333333E-01
8.33333333E-02 2.08333333E-01 3.33333333E-01
8.33333333E-02 8.33333333E-02 2.08333333E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 -2.50000000E-01 -1.25000000E-01
2.50000000E-01 -3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
4.16666667E-01 4.16666667E-02 -8.33333333E-02
4.16666667E-01 2.91666667E-01 -8.33333333E-02
4.16666667E-01 1.66666667E-01 -2.08333333E-01
4.16666667E-01 4.16666667E-02 -3.33333333E-01
4.16666667E-01 -4.58333333E-01 -8.33333333E-02
4.16666667E-01 4.16666667E-01 -2.08333333E-01
4.16666667E-01 2.91666667E-01 -3.33333333E-01
4.16666667E-01 1.66666667E-01 -4.58333333E-01
4.16666667E-01 4.16666667E-02 4.16666667E-01
4.16666667E-01 -2.08333333E-01 -8.33333333E-02
4.16666667E-01 -3.33333333E-01 -2.08333333E-01
4.16666667E-01 -4.58333333E-01 -3.33333333E-01
4.16666667E-01 4.16666667E-01 -4.58333333E-01
4.16666667E-01 2.91666667E-01 4.16666667E-01
4.16666667E-01 1.66666667E-01 2.91666667E-01
4.16666667E-01 4.16666667E-02 1.66666667E-01
kpt63 -3.33333333E-01 -4.16666667E-02 -4.16666667E-02
-1.66666667E-01 -8.33333333E-02 -8.33333333E-02
-3.33333333E-01 4.58333333E-01 -4.16666667E-02
-1.66666667E-01 -3.33333333E-01 -8.33333333E-02
-1.66666667E-01 4.16666667E-01 -8.33333333E-02
0.00000000E+00 -1.25000000E-01 -1.25000000E-01
0.00000000E+00 -3.75000000E-01 -1.25000000E-01
1.66666667E-01 -1.66666667E-01 -1.66666667E-01
1.66666667E-01 -4.16666667E-01 -1.66666667E-01
3.33333333E-01 -2.08333333E-01 -2.08333333E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 -3.75000000E-01 -3.75000000E-01
1.66666667E-01 -4.16666667E-01 -4.16666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt64 -3.33333333E-01 -4.16666667E-02 -4.16666667E-02
-1.66666667E-01 -8.33333333E-02 -8.33333333E-02
-3.33333333E-01 4.58333333E-01 -4.16666667E-02
-1.66666667E-01 -3.33333333E-01 -8.33333333E-02
-1.66666667E-01 4.16666667E-01 -8.33333333E-02
0.00000000E+00 -1.25000000E-01 -1.25000000E-01
0.00000000E+00 -3.75000000E-01 -1.25000000E-01
1.66666667E-01 -1.66666667E-01 -1.66666667E-01
1.66666667E-01 -4.16666667E-01 -1.66666667E-01
3.33333333E-01 -2.08333333E-01 -2.08333333E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 -3.75000000E-01 -3.75000000E-01
1.66666667E-01 -4.16666667E-01 -4.16666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
6.66666667E-02 4.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 0.00000000E+00
1.33333333E-01 3.00000000E-01 1.25000000E-01
6.66666667E-02 4.00000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.66666667E-01 1.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 2.50000000E-01
1.33333333E-01 3.00000000E-01 3.75000000E-01
6.66666667E-02 4.00000000E-01 5.00000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
2.66666667E-01 1.00000000E-01 3.75000000E-01
2.00000000E-01 2.00000000E-01 5.00000000E-01
1.33333333E-01 3.00000000E-01 -3.75000000E-01
6.66666667E-02 4.00000000E-01 -2.50000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
2.00000000E-01 2.00000000E-01 -2.50000000E-01
1.33333333E-01 3.00000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -2.50000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
1.33333333E-01 -2.00000000E-01 0.00000000E+00
6.66666667E-02 -1.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 0.00000000E+00
2.00000000E-01 -3.00000000E-01 1.25000000E-01
1.33333333E-01 -2.00000000E-01 2.50000000E-01
6.66666667E-02 -1.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 2.50000000E-01
2.00000000E-01 -3.00000000E-01 3.75000000E-01
1.33333333E-01 -2.00000000E-01 5.00000000E-01
6.66666667E-02 -1.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 0.00000000E+00
4.66666667E-01 3.00000000E-01 1.25000000E-01
4.00000000E-01 4.00000000E-01 2.50000000E-01
3.33333333E-01 5.00000000E-01 3.75000000E-01
2.66666667E-01 -4.00000000E-01 5.00000000E-01
2.00000000E-01 -3.00000000E-01 -3.75000000E-01
1.33333333E-01 -2.00000000E-01 -2.50000000E-01
6.66666667E-02 -1.00000000E-01 -1.25000000E-01
-4.00000000E-01 1.00000000E-01 1.25000000E-01
-4.66666667E-01 2.00000000E-01 2.50000000E-01
4.66666667E-01 3.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 5.00000000E-01
3.33333333E-01 5.00000000E-01 -3.75000000E-01
kpt72 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
6.66666667E-02 4.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 0.00000000E+00
1.33333333E-01 3.00000000E-01 1.25000000E-01
6.66666667E-02 4.00000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.66666667E-01 1.00000000E-01 1.25000000E-01
2.00000000E-01 2.00000000E-01 2.50000000E-01
1.33333333E-01 3.00000000E-01 3.75000000E-01
6.66666667E-02 4.00000000E-01 5.00000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
2.66666667E-01 1.00000000E-01 3.75000000E-01
2.00000000E-01 2.00000000E-01 5.00000000E-01
1.33333333E-01 3.00000000E-01 -3.75000000E-01
6.66666667E-02 4.00000000E-01 -2.50000000E-01
3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
2.00000000E-01 2.00000000E-01 -2.50000000E-01
1.33333333E-01 3.00000000E-01 -1.25000000E-01
3.33333333E-01 0.00000000E+00 -2.50000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
1.33333333E-01 -2.00000000E-01 0.00000000E+00
6.66666667E-02 -1.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 0.00000000E+00
2.00000000E-01 -3.00000000E-01 1.25000000E-01
1.33333333E-01 -2.00000000E-01 2.50000000E-01
6.66666667E-02 -1.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 1.25000000E-01
2.66666667E-01 -4.00000000E-01 2.50000000E-01
2.00000000E-01 -3.00000000E-01 3.75000000E-01
1.33333333E-01 -2.00000000E-01 5.00000000E-01
6.66666667E-02 -1.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 0.00000000E+00
4.66666667E-01 3.00000000E-01 1.25000000E-01
4.00000000E-01 4.00000000E-01 2.50000000E-01
3.33333333E-01 5.00000000E-01 3.75000000E-01
2.66666667E-01 -4.00000000E-01 5.00000000E-01
2.00000000E-01 -3.00000000E-01 -3.75000000E-01
1.33333333E-01 -2.00000000E-01 -2.50000000E-01
6.66666667E-02 -1.00000000E-01 -1.25000000E-01
-4.00000000E-01 1.00000000E-01 1.25000000E-01
-4.66666667E-01 2.00000000E-01 2.50000000E-01
4.66666667E-01 3.00000000E-01 3.75000000E-01
4.00000000E-01 4.00000000E-01 5.00000000E-01
3.33333333E-01 5.00000000E-01 -3.75000000E-01
kpt73 -6.66666667E-02 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 3.00000000E-01 -1.25000000E-01
-1.33333333E-01 2.00000000E-01 -2.50000000E-01
-6.66666667E-02 1.00000000E-01 -3.75000000E-01
-4.00000000E-01 1.00000000E-01 -1.25000000E-01
-3.33333333E-01 0.00000000E+00 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -1.25000000E-01
-6.66666667E-02 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -1.25000000E-01
-2.66666667E-01 4.00000000E-01 -2.50000000E-01
-2.00000000E-01 3.00000000E-01 -3.75000000E-01
-1.33333333E-01 2.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -1.25000000E-01
-4.66666667E-01 2.00000000E-01 -2.50000000E-01
-4.00000000E-01 1.00000000E-01 -3.75000000E-01
-3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 -2.00000000E-01 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -3.75000000E-01
-6.66666667E-02 -4.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -3.75000000E-01
-2.66666667E-01 4.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
-2.00000000E-01 -2.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 5.00000000E-01
-1.33333333E-01 2.00000000E-01 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
-6.66666667E-02 -4.00000000E-01 0.00000000E+00
-2.66666667E-01 4.00000000E-01 0.00000000E+00
-4.66666667E-01 2.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 -3.75000000E-01
-2.00000000E-01 -2.00000000E-01 0.00000000E+00
-4.00000000E-01 -4.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt74 -6.66666667E-02 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 3.00000000E-01 -1.25000000E-01
-1.33333333E-01 2.00000000E-01 -2.50000000E-01
-6.66666667E-02 1.00000000E-01 -3.75000000E-01
-4.00000000E-01 1.00000000E-01 -1.25000000E-01
-3.33333333E-01 0.00000000E+00 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -1.25000000E-01
-6.66666667E-02 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -1.25000000E-01
-2.66666667E-01 4.00000000E-01 -2.50000000E-01
-2.00000000E-01 3.00000000E-01 -3.75000000E-01
-1.33333333E-01 2.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -1.25000000E-01
-4.66666667E-01 2.00000000E-01 -2.50000000E-01
-4.00000000E-01 1.00000000E-01 -3.75000000E-01
-3.33333333E-01 0.00000000E+00 5.00000000E-01
2.66666667E-01 1.00000000E-01 -1.25000000E-01
-2.00000000E-01 -2.00000000E-01 -2.50000000E-01
-1.33333333E-01 -3.00000000E-01 -3.75000000E-01
-6.66666667E-02 -4.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 -2.50000000E-01
-3.33333333E-01 5.00000000E-01 -3.75000000E-01
-2.66666667E-01 4.00000000E-01 5.00000000E-01
4.66666667E-01 3.00000000E-01 -3.75000000E-01
-4.66666667E-01 2.00000000E-01 5.00000000E-01
2.66666667E-01 1.00000000E-01 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
-2.00000000E-01 -2.00000000E-01 5.00000000E-01
-4.00000000E-01 -4.00000000E-01 5.00000000E-01
-1.33333333E-01 2.00000000E-01 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 -1.25000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
-6.66666667E-02 -4.00000000E-01 0.00000000E+00
-2.66666667E-01 4.00000000E-01 0.00000000E+00
-4.66666667E-01 2.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 -3.75000000E-01
-2.00000000E-01 -2.00000000E-01 0.00000000E+00
-4.00000000E-01 -4.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptrlatt11 -3 4 4 3 -4 4 3 4 -4
kptrlatt12 0 5 5 4 0 5 4 5 0
kptrlatt13 4 0 5 4 5 0 0 5 5
kptrlatt14 -4 4 4 4 -4 4 4 4 -4
kptrlatt21 5 0 0 0 5 -5 -5 5 0
kptrlatt22 3 -3 3 6 0 -3 3 3 0
kptrlatt23 5 0 0 0 5 -5 -4 4 4
kptrlatt24 3 3 -3 -3 3 -3 -3 3 3
kptrlatt31 3 6 3 6 3 3 3 3 0
kptrlatt32 3 3 0 -3 0 -3 0 3 3
kptrlatt33 0 -3 -3 3 3 0 3 0 3
kptrlatt34 0 -3 -3 3 3 0 3 0 3
kptrlatt41 -3 9 5 3 1 5 3 -1 -5
kptrlatt42 6 0 0 0 8 4 0 0 6
kptrlatt43 6 0 0 0 8 4 0 0 6
kptrlatt44 0 6 0 0 0 6 5 0 0
kptrlatt51 0 5 5 5 0 5 5 5 0
kptrlatt52 -6 2 4 6 -2 4 -2 6 -4
kptrlatt53 0 4 4 0 6 -6 -6 0 0
kptrlatt54 -4 4 4 4 -4 4 4 4 -4
kptrlatt61 8 -4 -4 0 4 -4 6 0 0
kptrlatt62 8 -4 -4 0 4 -4 6 0 0
kptrlatt63 1 4 0 5 -4 0 -1 0 -4
kptrlatt64 1 4 0 5 -4 0 -1 0 -4
kptrlatt71 0 5 4 3 -3 4 3 2 0
kptrlatt72 0 5 4 3 -3 4 3 2 0
kptrlatt73 0 -5 -4 -3 -2 0 -3 3 -4
kptrlatt74 0 -5 -4 -3 -2 0 -3 3 -4
kptrlen11 3.00006000E+01
kptrlen12 3.20154806E+01
kptrlen13 3.20156759E+01
kptrlen14 3.46410162E+01
kptrlen21 3.53556926E+01
kptrlen22 3.00009750E+01
kptrlen23 3.53568417E+01
kptrlen24 3.00012500E+01
kptrlen31 3.00013500E+01
kptrlen32 3.00013500E+01
kptrlen33 3.00015000E+01
kptrlen34 3.00015000E+01
kptrlen41 3.10806059E+01
kptrlen42 3.00006000E+01
kptrlen43 3.00006000E+01
kptrlen44 3.00003000E+01
kptrlen51 3.21390925E+01
kptrlen52 3.06421066E+01
kptrlen53 3.00006000E+01
kptrlen54 3.25742453E+01
kptrlen61 3.44880000E+01
kptrlen62 3.44880000E+01
kptrlen63 3.15595110E+01
kptrlen64 3.15595110E+01
kptrlen71 3.02682466E+01
kptrlen72 3.02682466E+01
kptrlen73 3.02682466E+01
kptrlen74 3.02682466E+01
P mkmem11 98
P mkmem12 45
P mkmem13 30
P mkmem14 16
P mkmem21 63
P mkmem22 25
P mkmem23 18
P mkmem24 6
P mkmem31 28
P mkmem32 7
P mkmem33 5
P mkmem34 5
P mkmem41 122
P mkmem42 36
P mkmem43 36
P mkmem44 21
P mkmem51 126
P mkmem52 76
P mkmem53 72
P mkmem54 30
P mkmem61 48
P mkmem62 48
P mkmem63 16
P mkmem64 16
P mkmem71 61
P mkmem72 61
P mkmem73 40
P mkmem74 40
natom 1
nband11 3
nband12 3
nband13 3
nband14 3
nband21 3
nband22 3
nband23 3
nband24 3
nband31 3
nband32 3
nband33 3
nband34 3
nband41 3
nband42 3
nband43 3
nband44 3
nband51 3
nband52 3
nband53 3
nband54 3
nband61 3
nband62 3
nband63 3
nband64 3
nband71 3
nband72 3
nband73 3
nband74 3
ndtset 28
ngfft11 8 8 8
ngfft12 8 8 8
ngfft13 8 8 8
ngfft14 8 8 8
ngfft21 10 10 10
ngfft22 10 10 10
ngfft23 10 10 10
ngfft24 10 10 10
ngfft31 12 12 12
ngfft32 12 12 12
ngfft33 12 12 12
ngfft34 12 12 12
ngfft41 10 8 8
ngfft42 10 8 8
ngfft43 10 8 8
ngfft44 10 8 8
ngfft51 8 8 8
ngfft52 8 8 8
ngfft53 8 8 8
ngfft54 8 8 8
ngfft61 8 10 10
ngfft62 8 10 10
ngfft63 10 10 10
ngfft64 10 10 10
ngfft71 12 8 8
ngfft72 12 8 8
ngfft73 12 8 8
ngfft74 12 8 8
nkpt11 98
nkpt12 45
nkpt13 30
nkpt14 16
nkpt21 63
nkpt22 25
nkpt23 18
nkpt24 6
nkpt31 28
nkpt32 7
nkpt33 5
nkpt34 5
nkpt41 122
nkpt42 36
nkpt43 36
nkpt44 21
nkpt51 126
nkpt52 76
nkpt53 72
nkpt54 30
nkpt61 48
nkpt62 48
nkpt63 16
nkpt64 16
nkpt71 61
nkpt72 61
nkpt73 40
nkpt74 40
nline 1
nstep 2
nsym11 2
nsym12 8
nsym13 16
nsym14 48
nsym21 2
nsym22 8
nsym23 16
nsym24 48
nsym31 2
nsym32 16
nsym33 48
nsym34 48
nsym41 2
nsym42 8
nsym43 8
nsym44 24
nsym51 2
nsym52 4
nsym53 4
nsym54 12
nsym61 4
nsym62 4
nsym63 16
nsym64 16
nsym71 2
nsym72 2
nsym73 4
nsym74 4
ntypat 1
occ11 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 0.000000
occ13 2.000000 2.000000 0.000000
occ14 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 0.000000
occ23 2.000000 2.000000 0.000000
occ24 2.000000 2.000000 0.000000
occ31 2.000000 2.000000 0.000000
occ32 2.000000 2.000000 0.000000
occ33 2.000000 2.000000 0.000000
occ34 2.000000 2.000000 0.000000
occ41 2.000000 2.000000 0.000000
occ42 2.000000 2.000000 0.000000
occ43 2.000000 2.000000 0.000000
occ44 2.000000 2.000000 0.000000
occ51 2.000000 2.000000 0.000000
occ52 2.000000 2.000000 0.000000
occ53 2.000000 2.000000 0.000000
occ54 2.000000 2.000000 0.000000
occ61 2.000000 2.000000 0.000000
occ62 2.000000 2.000000 0.000000
occ63 2.000000 2.000000 0.000000
occ64 2.000000 2.000000 0.000000
occ71 2.000000 2.000000 0.000000
occ72 2.000000 2.000000 0.000000
occ73 2.000000 2.000000 0.000000
occ74 2.000000 2.000000 0.000000
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7453292519E-05 9.9999999985E-01 0.0000000000E+00
6.1232339957E-17 -1.7453292522E-05 9.9999999985E-01
rprim12 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 9.9999999985E-01 1.7453292522E-05
0.0000000000E+00 -1.7453292522E-05 9.9999999985E-01
rprim13 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim14 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 9.9999999985E-01 1.7453292522E-05
0.0000000000E+00 -1.7453292522E-05 9.9999999985E-01
rprim21 1.0000000000E-05 1.0000200000E+00 1.0000300000E+00
1.0000400000E+00 5.0000000000E-05 1.0000600000E+00
1.0000700000E+00 1.0000800000E+00 -1.0000000000E-05
rprim22 3.5352488838E-06 7.0710589774E-01 7.0710766462E-01
7.0709882627E-01 3.8889253290E-05 7.0711473494E-01
7.0709263928E-01 7.0712092273E-01 -1.0607450187E-05
rprim23 -2.4746775197E-05 7.0710324496E-01 7.0711031696E-01
7.0710589708E-01 2.1211219232E-05 7.0710766497E-01
7.0708114975E-01 7.0713241169E-01 3.5356487820E-06
rprim24 -2.4747270150E-05 7.0711738735E-01 7.0709617443E-01
7.0710678052E-01 3.5353712751E-05 7.0710678097E-01
7.0708203371E-01 7.0713152771E-01 -1.0606813810E-05
rprim31 -1.0000100000E+00 1.0000200000E+00 1.0000300000E+00
1.0000400000E+00 -1.0000500000E+00 1.0000600000E+00
1.0000700000E+00 1.0000800000E+00 -1.0000900000E+00
rprim32 -5.7734738237E-01 5.7734593996E-01 5.7735748517E-01
5.7735315461E-01 -5.7735171293E-01 5.7734594000E-01
5.7734161006E-01 5.7735748522E-01 -5.7735171218E-01
rprim33 -5.7734161033E-01 5.7736181441E-01 5.7734738265E-01
5.7734738247E-01 -5.7735026942E-01 5.7735315566E-01
5.7735315583E-01 5.7733872386E-01 -5.7735892769E-01
rprim34 -5.7734161033E-01 5.7736181441E-01 5.7734738265E-01
5.7734738247E-01 -5.7735026942E-01 5.7735315566E-01
5.7735315583E-01 5.7733872386E-01 -5.7735892769E-01
rprim41 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7453292519E-05 9.9999999985E-01 0.0000000000E+00
-1.7453292519E-05 -5.0001511469E-01 8.6601667696E-01
rprim42 9.9999999985E-01 -8.7269100620E-06 1.5114842392E-05
8.7268431115E-06 9.9999999995E-01 4.4295137296E-06
-1.7453292519E-05 -5.0001511469E-01 8.6601667696E-01
rprim43 9.9999999985E-01 -8.7269100620E-06 1.5114842392E-05
8.7268431115E-06 9.9999999995E-01 4.4295137296E-06
-1.7453292519E-05 -5.0001511469E-01 8.6601667696E-01
rprim44 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01
rprim51 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7364989648E-01 9.8480744994E-01 0.0000000000E+00
1.7364817767E-01 1.4570611827E-01 9.7396921794E-01
rprim52 9.9999999996E-01 -8.3909150812E-06 3.7291392150E-07
1.7365815988E-01 9.8480599283E-01 -3.7291392150E-07
1.7364817767E-01 1.4570611827E-01 9.7396921794E-01
rprim53 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7364903707E-01 9.8480760144E-01 -8.3539414713E-06
1.7364903707E-01 1.4571435781E-01 9.7396783204E-01
rprim54 9.9999999993E-01 -9.2637276624E-06 -7.9808227390E-06
1.7365730054E-01 9.8480614432E-01 -8.7269041150E-06
1.7365730054E-01 1.4571377334E-01 9.7396644615E-01
rprim61 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9886110597E-01 9.1701135115E-01 0.0000000000E+00
3.9886110597E-01 -1.7114249897E-06 9.1701135115E-01
rprim62 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9886110597E-01 9.1701135115E-01 0.0000000000E+00
3.9886110597E-01 -1.7114249897E-06 9.1701135115E-01
rprim63 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9883856805E-01 9.1702115386E-01 8.5572164223E-07
3.9883856805E-01 -8.5572164223E-07 9.1702115386E-01
rprim64 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9883856805E-01 9.1702115386E-01 8.5572164223E-07
3.9883856805E-01 -8.5572164223E-07 9.1702115386E-01
rprim71 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9998488493E-01 8.6603413030E-01 0.0000000000E+00
1.7453292519E-05 -3.0229380177E-05 9.9999999939E-01
rprim72 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9998488493E-01 8.6603413030E-01 0.0000000000E+00
1.7453292519E-05 -3.0229380177E-05 9.9999999939E-01
rprim73 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9998488493E-01 8.6603413030E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim74 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9998488493E-01 8.6603413030E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk11 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk12 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk13 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk14 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk21 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk22 0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons41 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons42 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons43 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons44 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons51 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons52 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons53 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons54 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons61 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons62 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons63 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons64 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons71 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons72 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons73 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons74 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolsym11 1.00000000E-08
tolsym12 2.00000000E-05
tolsym13 5.00000000E-05
tolsym14 1.00000000E-04
tolsym21 1.00000000E-08
tolsym22 2.00000000E-05
tolsym23 5.00000000E-05
tolsym24 1.00000000E-04
tolsym31 1.00000000E-08
tolsym32 2.00000000E-05
tolsym33 5.00000000E-05
tolsym34 1.00000000E-04
tolsym41 1.00000000E-08
tolsym42 2.00000000E-05
tolsym43 5.00000000E-05
tolsym44 1.00000000E-04
tolsym51 1.00000000E-08
tolsym52 2.00000000E-05
tolsym53 5.00000000E-05
tolsym54 1.00000000E-04
tolsym61 1.00000000E-08
tolsym62 2.00000000E-05
tolsym63 5.00000000E-05
tolsym64 1.00000000E-04
tolsym71 1.00000000E-08
tolsym72 2.00000000E-05
tolsym73 5.00000000E-05
tolsym74 1.00000000E-04
tolwfr 1.00000000E-08
typat 1
wtk11 0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042 0.00521 0.01042 0.01042 0.01042
0.01042 0.01042 0.01042 0.01042 0.01042 0.01042
0.01042 0.01042
wtk12 0.00500 0.01000 0.01000 0.01000 0.01000 0.04000
0.02000 0.02000 0.04000 0.02000 0.02000 0.02000
0.01000 0.02000 0.04000 0.02000 0.00500 0.04000
0.04000 0.04000 0.02000 0.01000 0.04000 0.04000
0.02000 0.01000 0.02000 0.02000 0.02000 0.01000
0.04000 0.04000 0.02000 0.02000 0.04000 0.04000
0.01000 0.02000 0.02000 0.01000 0.02000 0.02000
0.02000 0.02000 0.01000
wtk13 0.00500 0.01000 0.00500 0.02000 0.04000 0.04000
0.04000 0.02000 0.02000 0.02000 0.08000 0.04000
0.04000 0.08000 0.02000 0.02000 0.04000 0.04000
0.04000 0.08000 0.04000 0.04000 0.04000 0.02000
0.04000 0.04000 0.04000 0.02000 0.01000 0.01000
wtk14 0.02344 0.02344 0.09375 0.03125 0.04688 0.09375
0.09375 0.09375 0.04688 0.09375 0.09375 0.09375
0.02344 0.09375 0.03125 0.02344
wtk21 0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.00800 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600 0.01600 0.01600 0.01600 0.01600
0.01600 0.01600
wtk22 0.03704 0.00926 0.07407 0.07407 0.03704 0.07407
0.03704 0.03704 0.07407 0.01852 0.01852 0.07407
0.03704 0.03704 0.07407 0.03704 0.07407 0.01852
0.03704 0.01852 0.03704 0.01852 0.01852 0.01852
0.00926
wtk23 0.04000 0.08000 0.04000 0.08000 0.04000 0.08000
0.08000 0.08000 0.04000 0.08000 0.04000 0.04000
0.04000 0.02000 0.08000 0.08000 0.04000 0.02000
wtk24 0.07407 0.22222 0.22222 0.03704 0.22222 0.22222
wtk31 0.01852 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.03704 0.03704 0.03704 0.01852
wtk32 0.14815 0.07407 0.14815 0.14815 0.03704 0.29630
0.14815
wtk33 0.14815 0.22222 0.03704 0.44444 0.14815
wtk34 0.14815 0.22222 0.03704 0.44444 0.14815
wtk41 0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833 0.00833 0.00833 0.00833 0.00833
0.00833 0.00833
wtk42 0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
wtk43 0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
0.02778 0.02778 0.02778 0.02778 0.02778 0.02778
wtk44 0.01111 0.06667 0.06667 0.03333 0.06667 0.13333
0.02222 0.01111 0.06667 0.06667 0.03333 0.06667
0.13333 0.02222 0.00556 0.03333 0.03333 0.01667
0.03333 0.06667 0.01111
wtk51 0.00400 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800 0.00800 0.00800 0.00800 0.00800
0.00800 0.00800
wtk52 0.01563 0.01563 0.01563 0.01563 0.01563 0.00781
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.00781 0.01563 0.01563
0.01563 0.01563 0.00781 0.01563 0.00781 0.01563
0.01563 0.01563 0.00781 0.01563 0.01563 0.01563
0.01563 0.01563 0.00781 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.00781 0.01563 0.01563
0.01563 0.00781 0.01563 0.01563 0.01563 0.01563
0.00781 0.00781
wtk53 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389
wtk54 0.02344 0.02344 0.04688 0.02344 0.04688 0.04688
0.02344 0.04688 0.04688 0.02344 0.04688 0.04688
0.04688 0.02344 0.04688 0.04688 0.04688 0.02344
0.04688 0.02344 0.00781 0.02344 0.02344 0.02344
0.02344 0.04688 0.04688 0.02344 0.00781 0.02344
wtk61 0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
wtk62 0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
0.02083 0.02083 0.02083 0.02083 0.02083 0.02083
wtk63 0.08333 0.02083 0.16667 0.08333 0.04167 0.04167
0.08333 0.08333 0.08333 0.08333 0.02083 0.08333
0.02083 0.04167 0.02083 0.04167
wtk64 0.08333 0.02083 0.16667 0.08333 0.04167 0.04167
0.08333 0.08333 0.08333 0.08333 0.02083 0.08333
0.02083 0.04167 0.02083 0.04167
wtk71 0.00833 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667
wtk72 0.00833 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667
wtk73 0.03333 0.03333 0.03333 0.03333 0.03333 0.03333
0.03333 0.03333 0.03333 0.03333 0.03333 0.01667
0.03333 0.03333 0.03333 0.01667 0.03333 0.03333
0.03333 0.01667 0.03333 0.03333 0.01667 0.03333
0.01667 0.03333 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.00833
wtk74 0.03333 0.03333 0.03333 0.03333 0.03333 0.03333
0.03333 0.03333 0.03333 0.03333 0.03333 0.01667
0.03333 0.03333 0.03333 0.01667 0.03333 0.03333
0.03333 0.01667 0.03333 0.03333 0.01667 0.03333
0.01667 0.03333 0.01667 0.01667 0.01667 0.01667
0.01667 0.01667 0.00833 0.01667 0.01667 0.01667
0.01667 0.01667 0.01667 0.00833
outvars : Printing only first 50 k-points.
znucl 6.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.4 wall= 5.5
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Calculation completed.
.Delivered 59 WARNINGs and 65 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.4 wall= 5.5
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