abinit/tests/v3/Refs/t24.abo

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.Version 10.2.4.2 of ABINIT, released Nov 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 : Wed 6 Nov 2024.
- ( at 14h00 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v3_t24/t24.abi
- output file -> t24.abo
- root for input files -> t24i
- root for output files -> t24o
DATASET 1 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 (#200); Bravais cP (primitive cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 2 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 (#201); Bravais cP (primitive cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 3 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 (#202); Bravais cF (face-center cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 (#203); Bravais cF (face-center cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 5 : magnetic group, Shubnikov type III
Fedorov space group Im -3 (#204); Bravais cI (body-center cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 6 : magnetic group, Shubnikov type III
Fedorov space group Pa -3 (#205); Bravais cP (primitive cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 7 : magnetic group, Shubnikov type III
Fedorov space group Ia -3 (#206); Bravais cI (body-center cubic)
Magnetic point group m'3 (# 53)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 8 : magnetic group, Shubnikov type III
Fedorov space group P4 3 2 (#207); Bravais cP (primitive cubic)
Magnetic point group 4'32' (# 55)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 9 : magnetic group, Shubnikov type III
Fedorov space group P4_2 3 2 (#208); Bravais cP (primitive cubic)
Magnetic point group 4'32' (# 55)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 10 : magnetic group, Shubnikov type III
Fedorov space group F4 3 2 (#209); Bravais cF (face-center cubic)
Magnetic point group 4'32' (# 55)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 11 : magnetic group, Shubnikov type III
Fedorov space group F4_1 3 2 (#210); Bravais cF (face-center cubic)
Magnetic point group 4'32' (# 55)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 12 : magnetic group, Shubnikov type III
Fedorov space group I4 3 2 (#211); Bravais cI (body-center cubic)
Magnetic point group 4'32' (# 55)
================================================================================
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 = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 13 : magnetic group, Shubnikov type III
Fedorov space group P4_3 3 2 (#212); Bravais cP (primitive cubic)
Magnetic point group 4'32' (# 55)
================================================================================
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 = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 14 : magnetic group, Shubnikov type III
Fedorov space group P4_1 3 2 (#213); Bravais cP (primitive cubic)
Magnetic point group 4'32' (# 55)
================================================================================
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 = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 15 : magnetic group, Shubnikov type III
Fedorov space group I4_1 3 2 (#214); Bravais cI (body-center cubic)
Magnetic point group 4'32' (# 55)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 16 : magnetic group, Shubnikov type III
Fedorov space group P-4 3 m (#215); Bravais cP (primitive cubic)
Magnetic point group -4'3m' (# 54)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 17 : magnetic group, Shubnikov type III
Fedorov space group F-4 3 m (#216); Bravais cF (face-center cubic)
Magnetic point group -4'3m' (# 54)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 18 : magnetic group, Shubnikov type III
Fedorov space group I-4 3 m (#217); Bravais cI (body-center cubic)
Magnetic point group -4'3m' (# 54)
================================================================================
Values of the parameters that define the memory need for DATASET 18.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 19 : magnetic group, Shubnikov type III
Fedorov space group P-4 3 n (#218); Bravais cP (primitive cubic)
Magnetic point group -4'3m' (# 54)
================================================================================
Values of the parameters that define the memory need for DATASET 19.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.514 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 20 : magnetic group, Shubnikov type III
Fedorov space group F-4 3 c (#219); Bravais cF (face-center cubic)
Magnetic point group -4'3m' (# 54)
================================================================================
Values of the parameters that define the memory need for DATASET 20.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 21 : magnetic group, Shubnikov type III
Fedorov space group I-4 3 d (#220); Bravais cI (body-center cubic)
Magnetic point group -4'3m' (# 54)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 22 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 m (#221); Bravais cP (primitive cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 23 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 m (#221); Bravais cP (primitive cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 24 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 m (#221); Bravais cP (primitive cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 25 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 n (#222); Bravais cP (primitive cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 26 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 n (#222); Bravais cP (primitive cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 26.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 27 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 n (#222); Bravais cP (primitive cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 27.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 28 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 n (#223); Bravais cP (primitive cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 28.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 29 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 n (#223); Bravais cP (primitive cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 29.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 30 : magnetic group, Shubnikov type III
Fedorov space group Pm -3 n (#223); Bravais cP (primitive cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 30.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 31 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 m (#224); Bravais cP (primitive cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 32 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 m (#224); Bravais cP (primitive cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 33 : magnetic group, Shubnikov type III
Fedorov space group Pn -3 m (#224); Bravais cP (primitive cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 14 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.759 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 34 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 m (#225); Bravais cF (face-center cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 35 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 m (#225); Bravais cF (face-center cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 35.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 36 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 m (#225); Bravais cF (face-center cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 36.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 37 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 c (#226); Bravais cF (face-center cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 37.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 38 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 c (#226); Bravais cF (face-center cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 38.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 39 : magnetic group, Shubnikov type III
Fedorov space group Fm -3 c (#226); Bravais cF (face-center cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 39.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 40 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 m (#227); Bravais cF (face-center cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 40.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 41 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 m (#227); Bravais cF (face-center cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 42 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 m (#227); Bravais cF (face-center cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 43 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 c (#228); Bravais cF (face-center cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 43.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 44 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 c (#228); Bravais cF (face-center cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 44.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 45 : magnetic group, Shubnikov type III
Fedorov space group Fd -3 c (#228); Bravais cF (face-center cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 45.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 5 nfft = 216 nkpt = 1
================================================================================
P This job should need less than 1.610 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
================================================================================
DATASET 46 : magnetic group, Shubnikov type III
Fedorov space group Im -3 m (#229); Bravais cI (body-center cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 46.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.747 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 47 : magnetic group, Shubnikov type III
Fedorov space group Im -3 m (#229); Bravais cI (body-center cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 47.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.747 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 48 : magnetic group, Shubnikov type III
Fedorov space group Im -3 m (#229); Bravais cI (body-center cubic)
Magnetic point group m'3m' (# 56)
================================================================================
Values of the parameters that define the memory need for DATASET 48.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.747 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 49 : magnetic group, Shubnikov type III
Fedorov space group Ia -3 d (#230); Bravais cI (body-center cubic)
Magnetic point group m'3m (# 57)
================================================================================
Values of the parameters that define the memory need for DATASET 49.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.747 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 50 : magnetic group, Shubnikov type III
Fedorov space group Ia -3 d (#230); Bravais cI (body-center cubic)
Magnetic point group m3m' (# 58)
================================================================================
Values of the parameters that define the memory need for DATASET 50.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.747 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 51 : magnetic group, Shubnikov type III
Fedorov space group Ia -3 d (#230); Bravais cI (body-center cubic)
Magnetic point group m'3m' (# 56)
================================================================================
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 = 1 mqgrid = 3001
natom = 48 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 48 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 1.747 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.
================================================================================
--------------------------------------------------------------------------------
------------- 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 --------
acell1 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell2 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell3 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell4 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell5 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell6 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell7 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell8 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell9 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell10 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell11 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell13 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell14 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell15 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell16 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell19 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell24 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell25 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell26 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell27 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell28 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell29 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell30 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell31 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell32 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell33 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell34 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell35 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell36 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell37 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell38 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell39 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell40 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell41 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell42 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell43 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell44 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell45 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell46 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell47 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell48 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell49 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell50 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell51 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.00794000E+00
ecut 1.00000000E+00 Hartree
- fftalg 512
istwfk 2
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50
51
kptopt 0
P mkmem 1
natom1 24
natom2 24
natom3 24
natom4 24
natom5 24
natom6 24
natom7 24
natom8 24
natom9 24
natom10 24
natom11 24
natom12 24
natom13 24
natom14 24
natom15 24
natom16 24
natom17 24
natom18 24
natom19 24
natom20 24
natom21 24
natom22 48
natom23 48
natom24 48
natom25 48
natom26 48
natom27 48
natom28 48
natom29 48
natom30 48
natom31 48
natom32 48
natom33 48
natom34 48
natom35 48
natom36 48
natom37 48
natom38 48
natom39 48
natom40 48
natom41 48
natom42 48
natom43 48
natom44 48
natom45 48
natom46 48
natom47 48
natom48 48
natom49 48
natom50 48
natom51 48
nband1 24
nband2 24
nband3 24
nband4 24
nband5 24
nband6 24
nband7 24
nband8 24
nband9 24
nband10 24
nband11 24
nband12 24
nband13 24
nband14 24
nband15 24
nband16 24
nband17 24
nband18 24
nband19 24
nband20 24
nband21 24
nband22 48
nband23 48
nband24 48
nband25 48
nband26 48
nband27 48
nband28 48
nband29 48
nband30 48
nband31 48
nband32 48
nband33 48
nband34 48
nband35 48
nband36 48
nband37 48
nband38 48
nband39 48
nband40 48
nband41 48
nband42 48
nband43 48
nband44 48
nband45 48
nband46 48
nband47 48
nband48 48
nband49 48
nband50 48
nband51 48
ndtset 51
ngfft1 8 8 8
ngfft2 8 8 8
ngfft3 6 6 6
ngfft4 6 6 6
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ngfft6 8 8 8
ngfft7 8 8 8
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ngfft10 6 6 6
ngfft11 6 6 6
ngfft12 8 8 8
ngfft13 8 8 8
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ngfft15 8 8 8
ngfft16 8 8 8
ngfft17 6 6 6
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ngfft19 8 8 8
ngfft20 6 6 6
ngfft21 8 8 8
ngfft22 8 8 8
ngfft23 8 8 8
ngfft24 8 8 8
ngfft25 8 8 8
ngfft26 8 8 8
ngfft27 8 8 8
ngfft28 8 8 8
ngfft29 8 8 8
ngfft30 8 8 8
ngfft31 8 8 8
ngfft32 8 8 8
ngfft33 8 8 8
ngfft34 6 6 6
ngfft35 6 6 6
ngfft36 6 6 6
ngfft37 6 6 6
ngfft38 6 6 6
ngfft39 6 6 6
ngfft40 6 6 6
ngfft41 6 6 6
ngfft42 6 6 6
ngfft43 6 6 6
ngfft44 6 6 6
ngfft45 6 6 6
ngfft46 8 8 8
ngfft47 8 8 8
ngfft48 8 8 8
ngfft49 8 8 8
ngfft50 8 8 8
ngfft51 8 8 8
nkpt 1
nline 1
nspden 2
nsppol 2
nstep 1
nsym1 24
nsym2 24
nsym3 24
nsym4 24
nsym5 24
nsym6 24
nsym7 24
nsym8 24
nsym9 24
nsym10 24
nsym11 24
nsym12 24
nsym13 24
nsym14 24
nsym15 24
nsym16 24
nsym17 24
nsym18 24
nsym19 24
nsym20 24
nsym21 24
nsym22 48
nsym23 48
nsym24 48
nsym25 48
nsym26 48
nsym27 48
nsym28 48
nsym29 48
nsym30 48
nsym31 48
nsym32 48
nsym33 48
nsym34 48
nsym35 48
nsym36 48
nsym37 48
nsym38 48
nsym39 48
nsym40 48
nsym41 48
nsym42 48
nsym43 48
nsym44 48
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nsym47 48
nsym48 48
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ntypat 1
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occ24 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ25 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ26 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ28 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ29 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ30 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ31 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ32 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ33 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ40 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ42 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ43 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ44 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ45 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ46 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ47 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ48 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ49 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ50 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ51 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occopt 7
prtvol -1
ptgroupma1 53
ptgroupma2 53
ptgroupma3 53
ptgroupma4 53
ptgroupma5 53
ptgroupma6 53
ptgroupma7 53
ptgroupma8 55
ptgroupma9 55
ptgroupma10 55
ptgroupma11 55
ptgroupma12 55
ptgroupma13 55
ptgroupma14 55
ptgroupma15 55
ptgroupma16 54
ptgroupma17 54
ptgroupma18 54
ptgroupma19 54
ptgroupma20 54
ptgroupma21 54
ptgroupma22 57
ptgroupma23 58
ptgroupma24 56
ptgroupma25 57
ptgroupma26 58
ptgroupma27 56
ptgroupma28 57
ptgroupma29 58
ptgroupma30 56
ptgroupma31 57
ptgroupma32 58
ptgroupma33 56
ptgroupma34 57
ptgroupma35 58
ptgroupma36 56
ptgroupma37 57
ptgroupma38 58
ptgroupma39 56
ptgroupma40 57
ptgroupma41 58
ptgroupma42 56
ptgroupma43 57
ptgroupma44 58
ptgroupma45 56
ptgroupma46 57
ptgroupma47 58
ptgroupma48 56
ptgroupma49 57
ptgroupma50 58
ptgroupma51 56
rprim1 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
rprim2 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
rprim3 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 0.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
rprim4 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 0.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
rprim5 -4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 -4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 -4.0000000000E+00
rprim6 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
rprim7 -4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 -4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 -4.0000000000E+00
rprim8 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
rprim9 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
rprim10 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 0.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
rprim11 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 0.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
rprim12 -4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 -4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 -4.0000000000E+00
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 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim15 -4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 -4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 -4.0000000000E+00
rprim16 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
rprim17 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 0.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
rprim18 -4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 -4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 -4.0000000000E+00
rprim19 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
rprim20 0.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 0.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
rprim21 -4.0000000000E+00 4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 -4.0000000000E+00 4.0000000000E+00
4.0000000000E+00 4.0000000000E+00 -4.0000000000E+00
rprim22 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
rprim23 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
rprim24 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
rprim25 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
rprim26 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
rprim27 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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rprim28 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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toldfe 1.00000000E-06 Hartree
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1 1 1 1
typat2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
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1 1 1 1
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1 1 1 1
typat5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
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1 1 1 1
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1 1 1 1
typat8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1
typat22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
typat50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
xangst1 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
3.5137366650E+00 3.5984050184E+00 4.6567594356E-01
3.5137366650E+00 6.3501265031E-01 3.7677417252E+00
6.3501265031E-01 4.6567594356E-01 7.1968100368E-01
4.6567594356E-01 3.5137366650E+00 3.5984050184E+00
3.7677417252E+00 3.5137366650E+00 6.3501265031E-01
7.1968100368E-01 3.5984050184E+00 3.7677417252E+00
3.7677417252E+00 7.1968100368E-01 3.5984050184E+00
3.5984050184E+00 4.6567594356E-01 3.5137366650E+00
6.3501265031E-01 3.7677417252E+00 3.5137366650E+00
3.5984050184E+00 3.7677417252E+00 7.1968100368E-01
3.5137366650E+00 3.5984050184E+00 3.7677417252E+00
3.7677417252E+00 3.5137366650E+00 3.5984050184E+00
7.1968100368E-01 6.3501265031E-01 3.7677417252E+00
7.1968100368E-01 3.5984050184E+00 4.6567594356E-01
3.5984050184E+00 3.7677417252E+00 3.5137366650E+00
3.7677417252E+00 7.1968100368E-01 6.3501265031E-01
4.6567594356E-01 7.1968100368E-01 3.5984050184E+00
3.5137366650E+00 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 3.5137366650E+00 6.3501265031E-01
6.3501265031E-01 3.7677417252E+00 7.1968100368E-01
3.5984050184E+00 4.6567594356E-01 7.1968100368E-01
6.3501265031E-01 4.6567594356E-01 3.5137366650E+00
xangst2 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
3.5137366650E+00 3.5984050184E+00 4.6567594356E-01
3.5137366650E+00 6.3501265031E-01 3.7677417252E+00
1.3970278307E+00 1.4816961841E+00 1.6510328908E+00
6.3501265031E-01 4.6567594356E-01 7.1968100368E-01
4.6567594356E-01 3.5137366650E+00 3.5984050184E+00
3.7677417252E+00 3.5137366650E+00 6.3501265031E-01
1.6510328908E+00 1.3970278307E+00 1.4816961841E+00
7.1968100368E-01 3.5984050184E+00 3.7677417252E+00
2.8363898380E+00 2.7517214847E+00 1.6510328908E+00
3.7677417252E+00 7.1968100368E-01 3.5984050184E+00
2.8363898380E+00 1.4816961841E+00 2.5823847779E+00
3.5984050184E+00 4.6567594356E-01 3.5137366650E+00
6.3501265031E-01 3.7677417252E+00 3.5137366650E+00
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3.5984050184E+00 3.7677417252E+00 7.1968100368E-01
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2.7517214847E+00 2.5823847779E+00 1.3970278307E+00
xangst3 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
1.3970278307E+00 1.4816961841E+00 4.6567594356E-01
1.3970278307E+00 6.3501265031E-01 1.6510328908E+00
6.3501265031E-01 4.6567594356E-01 7.1968100368E-01
4.6567594356E-01 1.3970278307E+00 1.4816961841E+00
1.6510328908E+00 1.3970278307E+00 6.3501265031E-01
7.1968100368E-01 1.4816961841E+00 1.6510328908E+00
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6.3501265031E-01 1.6510328908E+00 1.3970278307E+00
1.4816961841E+00 1.6510328908E+00 7.1968100368E-01
3.5137366650E+00 3.5984050184E+00 3.7677417252E+00
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2.8363898380E+00 2.7517214847E+00 3.7677417252E+00
2.8363898380E+00 3.5984050184E+00 2.5823847779E+00
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3.7677417252E+00 2.8363898380E+00 2.7517214847E+00
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xangst4 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
1.3970278307E+00 1.4816961841E+00 4.6567594356E-01
6.3501265031E-01 4.6567594356E-01 7.1968100368E-01
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1.6510328908E+00 1.3970278307E+00 6.3501265031E-01
1.4816961841E+00 4.6567594356E-01 1.3970278307E+00
6.3501265031E-01 1.6510328908E+00 1.3970278307E+00
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1.3970278307E+00 6.3501265031E-01 1.6510328908E+00
7.1968100368E-01 1.4816961841E+00 1.6510328908E+00
3.3867341350E-01 4.2334176687E-01 5.9267847362E-01
5.9267847362E-01 3.3867341350E-01 4.2334176687E-01
1.7780354209E+00 1.6933670675E+00 5.9267847362E-01
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5.9267847362E-01 1.7780354209E+00 1.6933670675E+00
1.5240303607E+00 1.7780354209E+00 4.2334176687E-01
1.6933670675E+00 5.9267847362E-01 1.7780354209E+00
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1.7780354209E+00 4.2334176687E-01 1.5240303607E+00
3.3867341350E-01 1.6933670675E+00 1.5240303607E+00
xangst5 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
1.3970278307E+00 1.4816961841E+00 2.5823847779E+00
3.5137366650E+00 6.3501265031E-01 -4.6567594356E-01
6.3501265031E-01 4.6567594356E-01 7.1968100368E-01
2.5823847779E+00 1.3970278307E+00 1.4816961841E+00
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1.4816961841E+00 2.5823847779E+00 1.3970278307E+00
6.3501265031E-01 -4.6567594356E-01 3.5137366650E+00
1.4816961841E+00 1.6510328908E+00 -1.3970278307E+00
1.3970278307E+00 1.4816961841E+00 1.6510328908E+00
1.6510328908E+00 1.3970278307E+00 1.4816961841E+00
7.1968100368E-01 6.3501265031E-01 -4.6567594356E-01
-1.3970278307E+00 1.4816961841E+00 2.5823847779E+00
1.4816961841E+00 1.6510328908E+00 1.3970278307E+00
-4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
2.5823847779E+00 -1.3970278307E+00 1.4816961841E+00
3.5137366650E+00 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 3.5137366650E+00 6.3501265031E-01
6.3501265031E-01 -4.6567594356E-01 7.1968100368E-01
1.4816961841E+00 2.5823847779E+00 -1.3970278307E+00
6.3501265031E-01 4.6567594356E-01 3.5137366650E+00
xangst6 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
4.6567594356E-01 7.1968100368E-01 6.3501265031E-01
1.3970278307E+00 3.5984050184E+00 2.5823847779E+00
3.5137366650E+00 2.7517214847E+00 1.6510328908E+00
2.8363898380E+00 1.4816961841E+00 3.7677417252E+00
2.5823847779E+00 1.3970278307E+00 3.5984050184E+00
1.6510328908E+00 3.5137366650E+00 2.7517214847E+00
3.7677417252E+00 2.8363898380E+00 1.4816961841E+00
6.3501265031E-01 4.6567594356E-01 7.1968100368E-01
3.5984050184E+00 2.5823847779E+00 1.3970278307E+00
2.7517214847E+00 1.6510328908E+00 3.5137366650E+00
1.4816961841E+00 3.7677417252E+00 2.8363898380E+00
3.5137366650E+00 3.5984050184E+00 3.7677417252E+00
3.7677417252E+00 3.5137366650E+00 3.5984050184E+00
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xangst18 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
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xangst19 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
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xangst20 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
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xangst21 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
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xangst23 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
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xangst24 7.1968100368E-01 6.3501265031E-01 4.6567594356E-01
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znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
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= 15.
chkinp: Checking input parameters for consistency, jdtset= 16.
chkinp: Checking input parameters for consistency, jdtset= 17.
chkinp: Checking input parameters for consistency, jdtset= 18.
chkinp: Checking input parameters for consistency, jdtset= 19.
chkinp: Checking input parameters for consistency, jdtset= 20.
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= 25.
chkinp: Checking input parameters for consistency, jdtset= 26.
chkinp: Checking input parameters for consistency, jdtset= 27.
chkinp: Checking input parameters for consistency, jdtset= 28.
chkinp: Checking input parameters for consistency, jdtset= 29.
chkinp: Checking input parameters for consistency, jdtset= 30.
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= 35.
chkinp: Checking input parameters for consistency, jdtset= 36.
chkinp: Checking input parameters for consistency, jdtset= 37.
chkinp: Checking input parameters for consistency, jdtset= 38.
chkinp: Checking input parameters for consistency, jdtset= 39.
chkinp: Checking input parameters for consistency, jdtset= 40.
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= 45.
chkinp: Checking input parameters for consistency, jdtset= 46.
chkinp: Checking input parameters for consistency, jdtset= 47.
chkinp: Checking input parameters for consistency, jdtset= 48.
chkinp: Checking input parameters for consistency, jdtset= 49.
chkinp: Checking input parameters for consistency, jdtset= 50.
chkinp: Checking input parameters for consistency, jdtset= 51.
abinit : before driver, prtvol=-1, debugging mode => will skip driver
== END DATASET(S) ==============================================================
================================================================================
abinit : before driver, prtvol=-1, debugging mode => will skip outvars
- Timing analysis has been suppressed with timopt=0
abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
-
- Proc. 0 individual time (sec): cpu= 5.5 wall= 5.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 53 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.5 wall= 5.5