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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t62-t63-t64-t65/t62.abi
- output file -> t62.abo
- root for input files -> t62i
- root for output files -> t62o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 8
mpw = 360 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 4.755 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.881 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 8
mpw = 360 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 3.778 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.881 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3
xclevel = 1
- mband = 20 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 360
nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 25.259 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.033 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3
xclevel = 1
- mband = 20 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 360
nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 25.698 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.033 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3
xclevel = 1
- mband = 20 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 360
nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 25.698 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.033 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3
xclevel = 1
- mband = 20 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 360
nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 25.698 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.033 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 8
mpw = 360 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 4.755 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.881 Mbytes ; DEN or POT disk file : 0.063 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 --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.35460000E+01
ecut 2.00000000E+01 Hartree
einterp1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp4 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp5 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp6 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp7 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getwfk1 0
getwfk2 0
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 7
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk7 2 0 3 0 0 0 7 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 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
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 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
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 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
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 1
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 1
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.93554773E+01
P mkmem1 8
P mkmem2 8
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 8
P mkqmem1 8
P mkqmem2 8
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 8
P mk1mem1 8
P mk1mem2 8
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 8
natom 1
nband1 20
nband2 20
nband3 20
nband4 20
nband5 20
nband6 20
nband7 20
nbdbuf 2
ndtset 7
ngfft 20 20 20
nkpt1 8
nkpt2 8
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 8
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 0
nstep 20
nsym 48
ntypat 1
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prtocc : prtvol=0, do not print more k-points.
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prtocc : prtvol=0, do not print more k-points.
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prtocc : prtvol=0, do not print more k-points.
occ6 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
occ7 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 3
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 8
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
prtpot7 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfdir4 1 0 0
rfdir5 0 1 0
rfdir6 1 0 0
rfdir7 1 1 1
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 1
rfphon5 1
rfphon6 1
rfphon7 0
rprim 4.1905837556E+00 0.0000000000E+00 2.4194346594E+00
1.3968612519E+00 3.9509202543E+00 2.4194346594E+00
0.0000000000E+00 0.0000000000E+00 4.8388693187E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange3 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange4 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange5 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange6 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange7 -7.34986508E-03 -7.34986508E-03 Hartree
sigma_ngkpt1 0 0 0
sigma_ngkpt2 0 0 0
sigma_ngkpt3 0 0 0
sigma_ngkpt4 0 0 0
sigma_ngkpt5 0 0 0
sigma_ngkpt6 0 0 0
sigma_ngkpt7 16 16 16
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-06
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-06
tolvrs4 1.00000000E-06
tolvrs5 1.00000000E-06
tolvrs6 1.00000000E-06
tolvrs7 1.00000000E-06
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1
wfk_task1 0
wfk_task2 0
wfk_task3 0
wfk_task4 0
wfk_task5 0
wfk_task6 0
wfk_task7 8
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
outvars : Printing only first 50 k-points.
znucl 29.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 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= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05308
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
- 29.00000 1.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370
rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000
k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000
rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000
k11d= -0.0007300; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 2.11366354
--- l ekb(1:nproj) -->
0 -1.885841 -0.261866 2.191243
1 -3.100131 0.657149
2 -5.551698
pspatm: atomic psp has been read and splines computed
2.11366354E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 344.922 344.876
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.50260938496598 -5.026E-01 1.970E-02 3.020E+00
ETOT 2 -0.50269672054825 -8.734E-05 1.497E-04 1.337E-01
ETOT 3 -0.50269918769029 -2.467E-06 3.947E-05 1.271E-03
ETOT 4 -0.50269924758622 -5.990E-08 3.093E-06 4.101E-06
ETOT 5 -0.50269924795849 -3.723E-10 1.779E-06 2.852E-08
At SCF step 5 vres2 = 2.85E-08 < tolvrs= 1.00E-06 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.43020594E-03 sigma(3 2)= -2.32819187E-14
sigma(2 2)= 2.43020594E-03 sigma(3 1)= -3.29256452E-14
sigma(3 3)= 2.43020594E-03 sigma(2 1)= -2.32822414E-14
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.1905838, 0.0000000, 2.4194347, ]
- [ 1.3968613, 3.9509203, 2.4194347, ]
- [ 0.0000000, 0.0000000, 4.8388693, ]
lattice_lengths: [ 4.83887, 4.83887, 4.83887, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0115525E+01
convergence: {deltae: -3.723E-10, res2: 2.852E-08, residm: 1.779E-06, diffor: null, }
etotal : -5.02699248E-01
entropy : 0.00000000E+00
fermie : -1.30632292E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.43020594E-03, -2.32822414E-14, -3.29256452E-14, ]
- [ -2.32822414E-14, 2.43020594E-03, -2.32819187E-14, ]
- [ -3.29256452E-14, -2.32819187E-14, 2.43020594E-03, ]
pressure_GPa: -7.1499E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
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 0.33744640
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.390E-09; max= 17.795E-07
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= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t62o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.13063 Average Vxc (hartree)= -0.26990
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 20, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39793 0.94491 0.94491 0.94491 1.00263 1.00263 1.00263 1.04651
1.27746 1.38738 1.38738 1.43262 1.43262 1.43262 1.74465 3.07509
3.07822 3.07822 3.07822 3.09922
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.11911899353665E-01
hartree : 1.81201067136604E-03
xc : -2.13716137846670E-01
Ewald energy : -3.34994277575538E-01
psp_core : 2.63826959810435E-02
local_psp : 3.43287609359247E-02
non_local_psp : -2.24329054265800E-01
internal : -4.98604102746009E-01
'-kT*entropy' : -4.09514521248240E-03
total_energy : -5.02699247958492E-01
total_energy_eV : -1.36791422023318E+01
band_energy : -2.52494538071675E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.43020594E-03 sigma(3 2)= -2.32819187E-14
sigma(2 2)= 2.43020594E-03 sigma(3 1)= -3.29256452E-14
sigma(3 3)= 2.43020594E-03 sigma(2 1)= -2.32822414E-14
-Cartesian components of stress tensor (GPa) [Pressure= -7.1499E+01 GPa]
- sigma(1 1)= 7.14991152E+01 sigma(3 2)= -6.84977583E-10
- sigma(2 2)= 7.14991152E+01 sigma(3 1)= -9.68705762E-10
- sigma(3 3)= 7.14991152E+01 sigma(2 1)= -6.84987076E-10
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 8, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 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= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05308
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t62o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.57E-12 5.15E-12 6.30E-11 2.73E-12 4.84E-12 3.77E-12 2.54E-12 5.35E-11
7.39E-13 1.56E-12 1.97E-11 2.09E-12 1.86E-11 5.65E-12 1.35E-11 5.16E-11
8.63E-11 1.26E-11 9.34E-11 2.41E-07
-3.9793E-01 9.4491E-01 9.4491E-01 9.4491E-01 1.0026E+00 1.0026E+00
1.0026E+00 1.0465E+00 1.2775E+00 1.3874E+00 1.3874E+00 1.4326E+00
1.4326E+00 1.4326E+00 1.7447E+00 3.0751E+00 3.0782E+00 3.0782E+00
3.0782E+00 3.0991E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.1905838, 0.0000000, 2.4194347, ]
- [ 1.3968613, 3.9509203, 2.4194347, ]
- [ 0.0000000, 0.0000000, 4.8388693, ]
lattice_lengths: [ 4.83887, 4.83887, 4.83887, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0115525E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.818E-11, diffor: 0.000E+00, }
etotal : -5.02699248E-01
entropy : 0.00000000E+00
fermie : -1.30632292E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.33744640
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.522E-12; max= 98.183E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t62o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 20, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39793 0.94491 0.94491 0.94491 1.00263 1.00263 1.00263 1.04651
1.27746 1.38738 1.38738 1.43262 1.43262 1.43262 1.74465 3.07509
3.07822 3.07822 3.07822 3.09906
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 64, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05308
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 26 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-06, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4.52967853781150E-03 -3.453E+00 5.157E-01 1.122E+02
ETOT 2 3.41751170240379E-04 -4.188E-03 6.155E-02 3.804E+00
ETOT 3 7.28289095963675E-06 -3.345E-04 1.095E-03 5.058E-02
ETOT 4 -1.55165826853931E-06 -8.835E-06 8.241E-05 1.481E-04
ETOT 5 -1.58268652494797E-06 -3.103E-08 1.484E-05 1.578E-06
ETOT 6 -1.58302284614109E-06 -3.363E-10 1.966E-06 5.147E-09
At SCF step 6 vres2 = 5.15E-09 < tolvrs= 1.00E-06 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.182E-10; max= 19.657E-07
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.74940912E-01 eigvalue= 6.18859502E-02 local= -9.57457291E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.59938927E+00 Hartree= 8.23903739E-02 xc= -1.99708691E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.63384004E+00 enl0= 1.01664419E-04 enl1= -8.51479836E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.45770458E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -7.99691017E-01 fr.nonlo= 4.25739401E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1583022846E-05 Ha. Also 2DEtotal= -0.430762423255E-04 eV
(2DErelax= -3.4577045761E+00 Ha. 2DEnonrelax= 3.4577029931E+00 Ha)
( non-var. 2DEtotal : -1.5530615487E-06 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0000015531 0.0000000000
1 1 2 1 -0.0000007765 0.0000000000
1 1 3 1 -0.0000007765 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 -0.0000007765 0.0000000000
2 1 2 1 -0.0000015531 0.0000000000
2 1 3 1 -0.0000007765 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 -0.0000007765 0.0000000000
3 1 2 1 -0.0000007765 0.0000000000
3 1 3 1 -0.0000015531 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 64, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 1.95178
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
- 29.00000 1.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370
rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000
k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000
rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000
k11d= -0.0007300; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 2.11366354
--- l ekb(1:nproj) -->
0 -1.885841 -0.261866 2.191243
1 -3.100131 0.657149
2 -5.551698
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-06, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.5719515842710 -2.167E+00 1.451E-01 1.357E+04
ETOT 2 -1.6595342205930 -5.231E+00 2.402E-02 1.370E+02
ETOT 3 -1.7088387651332 -4.930E-02 7.883E-04 2.277E-01
ETOT 4 -1.7088675616272 -2.880E-05 6.578E-06 8.027E-04
ETOT 5 -1.7088677459414 -1.843E-07 7.007E-08 1.547E-05
ETOT 6 -1.7088677501630 -4.222E-09 2.113E-09 1.289E-07
At SCF step 6 vres2 = 1.29E-07 < tolvrs= 1.00E-06 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -30.556E-03; max= 21.129E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.97312535E-01 eigvalue= 6.13861546E-02 local= -8.68756434E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.50869317E+00 Hartree= 3.18855456E+00 xc= -1.15888490E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.54609921E+00 enl0= -2.35310105E-04 enl1= -9.38602200E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.44735857E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -7.99691017E-01 fr.nonlo= 4.25739401E+00 Ewald= 2.28078782E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1708867750E+01 Ha. Also 2DEtotal= -0.465006563157E+02 eV
(2DErelax= -7.4473585652E+00 Ha. 2DEnonrelax= 5.7384908150E+00 Ha)
( non-var. 2DEtotal : -1.7088667690E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -1.7088667690 0.0000000000
1 1 2 1 0.1357662622 -0.0000120446
1 1 3 1 0.1357662622 -0.0000120446
2 1 1 1 0.1357662622 0.0000120446
3 1 1 1 0.1357662622 0.0000120446
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 64, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 1.95178
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 2 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-06, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.27568925265406 -3.350E+00 5.645E-02 1.100E+02
ETOT 2 0.27183152912258 -3.858E-03 2.477E-03 3.447E+00
ETOT 3 0.27152360621734 -3.079E-04 5.373E-04 4.890E-02
ETOT 4 0.27151213341483 -1.147E-05 7.272E-07 3.477E-04
ETOT 5 0.27151203483821 -9.858E-08 5.581E-03 1.662E-06
ETOT 6 0.27151203448837 -3.498E-10 1.458E-04 3.061E-09
At SCF step 6 vres2 = 3.06E-09 < tolvrs= 1.00E-06 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -20.833E-03; max= 14.583E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.00501298E+00 eigvalue= 7.01979623E-02 local= -9.90537181E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.57420629E+00 Hartree= 7.68858845E-02 xc= -1.87621820E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.48856213E+00 enl0= -1.38999568E-04 enl1= -8.28189522E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.35384451E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -7.99691017E-01 fr.nonlo= 4.25739401E+00 Ewald= 1.67653550E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2715120345E+00 Ha. Also 2DEtotal= 0.738821819307E+01 eV
(2DErelax= -3.3538445090E+00 Ha. 2DEnonrelax= 3.6253565435E+00 Ha)
( non-var. 2DEtotal : 2.7151208126E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 0.1357654929 -0.0000162097
1 1 3 1 0.1357654929 -0.0000162097
2 1 1 1 0.1357654929 0.0000162097
2 1 2 1 0.2715120812 0.0000000000
2 1 3 1 0.1357786942 0.0000123299
3 1 1 1 0.1357654929 0.0000162097
3 1 2 1 0.1357786942 -0.0000123299
3 1 3 1 0.2715120812 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 3 1 0.0000004661 -0.0000007994
2 1 3 1 0.0000010201 0.0000009276
3 1 1 1 0.0000004661 0.0000007994
3 1 2 1 0.0000010201 -0.0000009276
3 1 3 1 0.0115958175 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 3.163928E-04
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 6.944018E+01
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 64, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 1.95313
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
- 29.00000 1.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370
rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000
k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000
rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000
k11d= -0.0007300; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 2.11366354
--- l ekb(1:nproj) -->
0 -1.885841 -0.261866 2.191243
1 -3.100131 0.657149
2 -5.551698
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-06, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.31949115555669 -4.679E+00 5.531E-01 9.083E+02
ETOT 2 7.74027252370857E-02 -2.421E-01 7.239E-03 8.179E+01
ETOT 3 5.11569628478146E-02 -2.625E-02 4.210E-03 2.777E-01
ETOT 4 5.10645147941577E-02 -9.245E-05 3.742E-05 3.370E-04
ETOT 5 5.10644434976140E-02 -7.130E-08 1.659E-03 8.778E-07
At SCF step 5 vres2 = 8.78E-07 < tolvrs= 1.00E-06 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -55.532E-04; max= 16.588E-04
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.53414938E-01 eigvalue= 6.40513495E-02 local= -9.27960849E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.02398968E+00 Hartree= 8.18791343E-01 xc= -4.83054018E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.68792149E+00 enl0= -7.95798181E-04 enl1= -7.87105793E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.94751439E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -7.99691017E-01 fr.nonlo= 4.25739401E+00 Ewald= 1.54087584E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.5106444350E-01 Ha. Also 2DEtotal= 0.138953417361E+01 eV
(2DErelax= -4.9475143883E+00 Ha. 2DEnonrelax= 4.9985788318E+00 Ha)
( non-var. 2DEtotal : 5.1055026170E-02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0510550261 0.0000000000
1 1 2 1 -0.2621025317 0.0000000000
1 1 3 1 0.3131575578 0.0000000000
2 1 1 1 -0.2621025317 0.0000000000
2 1 2 1 0.0510550261 0.0000000000
2 1 3 1 0.3131575578 0.0000000000
3 1 1 1 0.3131575578 0.0000000000
3 1 2 1 0.3131575578 0.0000000000
3 1 3 1 0.6263151157 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0060089858 0.0000000000
1 1 2 1 -0.0231632874 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
2 1 1 1 -0.0231632874 0.0000000000
2 1 2 1 0.0103699318 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.0267488494 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
-4.396252E-04 4.805387E-04 4.805387E-04
Phonon frequencies in cm-1 :
- -9.648657E+01 1.054661E+02 1.054661E+02
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 8, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 8, wfk_task: 8, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)
- Reading GS states from WFK file: t62o_DS2_WFK
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
- 29.00000 1.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370
rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000
k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000
rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000
k11d= -0.0007300; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 2.11366354
--- l ekb(1:nproj) -->
0 -1.885841 -0.261866 2.191243
1 -3.100131 0.657149
2 -5.551698
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
============================================================================================
Using SKW interpolation to interpolate KS energies onto dense k-mesh.
defined by sigma_ngkpt: [16, 16, 16]
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Finding k-points inside energy window around Fermi level (assuming metal).
Using sigma_erange: -0.200 -0.200 (eV)
SKW parameters (einterp): [ 1.0000E+00, 5.0000E+00, 0.0000E+00, 0.0000E+00]
============================================================================================
Using Fermi level: -3.55 (eV)
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.35460000E+01
ecut 2.00000000E+01 Hartree
einterp1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp4 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp5 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp6 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp7 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
etotal1 -5.0269924796E-01
etotal3 -1.5830228461E-06
etotal4 -1.7088677502E+00
etotal5 2.7151203449E-01
etotal6 5.1064443498E-02
etotal7 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getwfk1 0
getwfk2 0
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 7
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk7 2 0 3 0 0 0 7 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 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
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 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
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 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
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-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 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-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 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 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
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 1
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 1
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.93554773E+01
P mkmem1 8
P mkmem2 8
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 8
P mkqmem1 8
P mkqmem2 8
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 8
P mk1mem1 8
P mk1mem2 8
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 8
natom 1
nband1 20
nband2 20
nband3 20
nband4 20
nband5 20
nband6 20
nband7 20
nbdbuf 2
ndtset 7
ngfft 20 20 20
nkpt1 8
nkpt2 8
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 8
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 0
nstep 20
nsym 48
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.208358 0.000494 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.382328 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.999061 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ3 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.208358 0.000494 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.382328 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.999061 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.208358 0.000494 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.382328 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.382328 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.999061 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.382328 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
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prtocc : prtvol=0, do not print more k-points.
occ7 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 8
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
prtpot7 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfdir4 1 0 0
rfdir5 0 1 0
rfdir6 1 0 0
rfdir7 1 1 1
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 1
rfphon5 1
rfphon6 1
rfphon7 0
rprim 4.1905837556E+00 0.0000000000E+00 2.4194346594E+00
1.3968612519E+00 3.9509202543E+00 2.4194346594E+00
0.0000000000E+00 0.0000000000E+00 4.8388693187E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange3 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange4 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange5 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange6 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange7 -7.34986508E-03 -7.34986508E-03 Hartree
sigma_ngkpt1 0 0 0
sigma_ngkpt2 0 0 0
sigma_ngkpt3 0 0 0
sigma_ngkpt4 0 0 0
sigma_ngkpt5 0 0 0
sigma_ngkpt6 0 0 0
sigma_ngkpt7 16 16 16
spgroup 225
strten1 2.4302059408E-03 2.4302059408E-03 2.4302059408E-03
-2.3281918731E-14 -3.2925645154E-14 -2.3282241411E-14
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-06
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-06
tolvrs4 1.00000000E-06
tolvrs5 1.00000000E-06
tolvrs6 1.00000000E-06
tolvrs7 1.00000000E-06
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1
wfk_task1 0
wfk_task2 0
wfk_task3 0
wfk_task4 0
wfk_task5 0
wfk_task6 0
wfk_task7 8
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
outvars : Printing only first 50 k-points.
znucl 29.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://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] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [4] 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
-
- [5] 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
-
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