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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t72-t73-t74-t75-t76/t72.abi
- output file -> t72.abo
- root for input files -> t72i
- root for output files -> t72o
DATASET 1 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
occopt = 7 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 6
mpw = 34 nfft = 768 nkpt = 6
================================================================================
P This job should need less than 1.933 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 2 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.056 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 3 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.101 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 4 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.101 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 5 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.101 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 6 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = -3 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.051 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 7 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
occopt = 7 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
mpw = 34 nfft = 768 nkpt = 16
================================================================================
P This job should need less than 1.990 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.068 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 8 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 8 (RF).
intxc = 0 iscf = -2 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.051 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 9 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 9 (RF).
intxc = 0 iscf = -2 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.089 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 10 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 10 (RF).
intxc = 0 iscf = -2 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.089 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 11 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 11 (RF).
intxc = 0 iscf = -2 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.089 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
DATASET 12 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 12 (RF).
intxc = 0 iscf = -3 lmnmax = 3 lnmax = 3
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 7
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 35
nfft = 768 nkpt = 16
================================================================================
P This job should need less than 2.051 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.070 Mbytes ; DEN or POT disk file : 0.008 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.5762038729E+00 5.5762038729E+00 8.8543117956E+00 Bohr
amu 4.78800000E+01 9.29063800E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 7
getwfk9 7
getwfk10 7
getwfk11 7
getwfk12 7
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 0
get1den6 0
get1den7 0
get1den8 2
get1den9 3
get1den10 4
get1den11 5
get1den12 6
iscf1 7
iscf2 7
iscf3 7
iscf4 7
iscf5 7
iscf6 -3
iscf7 7
iscf8 -2
iscf9 -2
iscf10 -2
iscf11 -2
iscf12 -3
istwfk1 2 3 0 0 4 5
istwfk2 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk3 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk4 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk5 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk6 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk7 2 3 6 7 0 0 0 0 4 5
8 9 0 0 0 0
istwfk8 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk9 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk10 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk11 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk12 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
jdtset 1 2 3 4 5 6 7 8 9 10
11 12
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 3
kptopt8 3
kptopt9 3
kptopt10 3
kptopt11 3
kptopt12 3
kptrlatt 2 0 0 0 2 0 0 0 4
kptrlen 1.11524077E+01
P mkmem1 6
P mkmem2 16
P mkmem3 16
P mkmem4 16
P mkmem5 16
P mkmem6 16
P mkmem7 16
P mkmem8 16
P mkmem9 16
P mkmem10 16
P mkmem11 16
P mkmem12 16
P mkqmem1 6
P mkqmem2 16
P mkqmem3 16
P mkqmem4 16
P mkqmem5 16
P mkqmem6 16
P mkqmem7 16
P mkqmem8 16
P mkqmem9 16
P mkqmem10 16
P mkqmem11 16
P mkqmem12 16
P mk1mem1 6
P mk1mem2 16
P mk1mem3 16
P mk1mem4 16
P mk1mem5 16
P mk1mem6 16
P mk1mem7 16
P mk1mem8 16
P mk1mem9 16
P mk1mem10 16
P mk1mem11 16
P mk1mem12 16
natom 2
nband1 8
nband2 8
nband3 8
nband4 8
nband5 8
nband6 8
nband7 8
nband8 8
nband9 8
nband10 8
nband11 8
nband12 8
nbdbuf 2
ndtset 12
ngfft 8 8 12
nkpt1 6
nkpt2 16
nkpt3 16
nkpt4 16
nkpt5 16
nkpt6 16
nkpt7 16
nkpt8 16
nkpt9 16
nkpt10 16
nkpt11 16
nkpt12 16
nline1 8
nline2 8
nline3 8
nline4 8
nline5 8
nline6 8
nline7 1
nline8 1
nline9 1
nline10 1
nline11 1
nline12 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 0
nqpt8 1
nqpt9 1
nqpt10 1
nqpt11 1
nqpt12 1
nstep1 100
nstep2 100
nstep3 100
nstep4 100
nstep5 100
nstep6 100
nstep7 1
nstep8 1
nstep9 1
nstep10 1
nstep11 1
nstep12 1
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 0
optdriver8 1
optdriver9 1
optdriver10 1
optdriver11 1
optdriver12 1
prepgkk 1
prtgkk1 0
prtgkk2 0
prtgkk3 0
prtgkk4 0
prtgkk5 0
prtgkk6 0
prtgkk7 0
prtgkk8 1
prtgkk9 1
prtgkk10 1
prtgkk11 1
prtgkk12 1
prtnest 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
prtpot7 0
prtpot8 1
prtpot9 1
prtpot10 1
prtpot11 1
prtpot12 1
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf7 1
prtwf8 0
prtwf9 0
prtwf10 0
prtwf11 0
prtwf12 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt5 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt10 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 0
rfelfd5 0
rfelfd6 2
rfelfd7 0
rfelfd8 0
rfelfd9 0
rfelfd10 0
rfelfd11 0
rfelfd12 2
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 1
rfphon6 0
rfphon7 0
rfphon8 1
rfphon9 1
rfphon10 1
rfphon11 1
rfphon12 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
spgroup 187
symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tolvrs5 1.00000000E-08
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolvrs11 0.00000000E+00
tolvrs12 0.00000000E+00
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 1.00000000E-14
tolwfr7 1.00000000E-14
tolwfr8 1.00000000E-14
tolwfr9 1.00000000E-14
tolwfr10 1.00000000E-14
tolwfr11 1.00000000E-14
tolwfr12 1.00000000E-14
tsmear 1.00000000E-03 Hartree
typat 1 2
wtk1 0.06250 0.18750 0.12500 0.37500 0.06250 0.18750
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk6 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk7 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk8 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk9 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk10 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk11 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk12 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9505276790E-16 1.7036451743E+00 2.3427500000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4654153936E-16 3.2194228071E+00 4.4271558978E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
znucl 22.00000 41.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 34, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.12886
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
pspatm: atomic psp has been read and splines computed
1.32438593E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 32.938 32.896
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.7725646134898 -7.773E+00 1.050E-03 4.326E+00
ETOT 2 -7.7860366053200 -1.347E-02 1.732E-07 2.284E-01
ETOT 3 -7.7863314642754 -2.949E-04 3.682E-05 1.327E-01
ETOT 4 -7.7873244859404 -9.930E-04 1.450E-05 3.800E-03
ETOT 5 -7.7870126265929 3.119E-04 1.130E-06 2.429E-02
ETOT 6 -7.7873914866948 -3.789E-04 5.145E-07 2.206E-06
ETOT 7 -7.7873914764393 1.026E-08 4.841E-11 3.757E-06
ETOT 8 -7.7873915364625 -6.002E-08 6.576E-11 1.458E-07
ETOT 9 -7.7873915387449 -2.282E-09 2.830E-12 3.174E-09
ETOT 10 -7.7873915387931 -4.825E-11 5.715E-14 1.010E-10
ETOT 11 -7.7873915387947 -1.536E-12 9.127E-15 5.446E-13
At SCF step 11 max residual= 9.13E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.80287713E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.80287713E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.96706803E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5762039, 0.0000000, 0.0000000, ]
- [ -2.7881019, 4.8291342, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.8543118, ]
lattice_lengths: [ 5.57620, 5.57620, 8.85431, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.3843101E+02
convergence: {deltae: -1.536E-12, res2: 5.446E-13, residm: 9.127E-15, diffor: null, }
etotal : -7.78739154E+00
entropy : 0.00000000E+00
fermie : 3.18791671E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.80287713E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.80287713E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.96706803E-03, ]
pressure_GPa: 1.0369E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ti]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, Nb]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.77295929
2 2.00000 0.62940771
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.187E-16; max= 91.271E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 1.70364517432475 2.34275000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.576203872919 5.576203872919 8.854311795636 bohr
= 2.950800000000 2.950800000000 4.685500000000 angstroms
prteigrs : about to open file t72o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.03188 Average Vxc (hartree)= -0.39977
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.46979 -0.22647 -0.19569 0.13994 0.13994 0.23753 0.29647 0.29647
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 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 : 3.40939559946916E+00
hartree : 1.43013604125276E-01
xc : -3.43172539219584E+00
Ewald energy : -1.19408064693915E+01
psp_core : 5.55458769823327E+00
local_psp : -1.25936280162690E+00
non_local_psp : -2.62315008807680E-01
internal : -7.78721277019425E+00
'-kT*entropy' : -1.78768600406684E-04
total_energy : -7.78739153879465E+00
total_energy_eV : -2.11905700430257E+02
band_energy : -1.50759052316188E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.80287713E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.80287713E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.96706803E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0369E+02 GPa]
- sigma(1 1)= -8.24634782E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.24634782E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.46136162E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.12886
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
3) idir= 1 ipert= 2
4) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 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 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.6775119652118 -8.656E+00 7.549E-03 1.091E+01
ETOT 2 2.4904623984483 -1.870E-01 5.381E-05 2.756E-01
ETOT 3 2.4841255777265 -6.337E-03 1.269E-06 1.958E-02
ETOT 4 2.4836104504232 -5.151E-04 7.830E-08 3.331E-05
ETOT 5 2.4836099356036 -5.148E-07 2.149E-10 1.725E-07
ETOT 6 2.4836099341478 -1.456E-09 8.137E-13 1.088E-09
At SCF step 6 vres2 = 1.09E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.308E-14; max= 81.367E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.40373737E+00 eigvalue= 1.20287255E+00 local= -1.32988980E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.61988587E+01 Hartree= 1.26063344E+00 xc= -7.92622821E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.47646918E+00 enl0= -3.71272566E-01 enl1= -1.50099830E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.84992965E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285290E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.2483609934E+01 Ha. Also 2DEtotal= 0.675824632766E+02 eV
(2DErelax= -8.8499296466E+00 Ha. 2DEnonrelax= 1.1333539581E+01 Ha)
( non-var. 2DEtotal : 2.4836110863E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.6775119654691 -8.656E+00 7.549E-03 1.091E+01
ETOT 2 2.4904623996392 -1.870E-01 5.381E-05 2.756E-01
ETOT 3 2.4841255791064 -6.337E-03 1.269E-06 1.958E-02
ETOT 4 2.4836104517766 -5.151E-04 7.829E-08 3.331E-05
ETOT 5 2.4836099368065 -5.150E-07 2.151E-10 1.724E-07
ETOT 6 2.4836099353492 -1.457E-09 6.893E-13 1.024E-09
At SCF step 6 vres2 = 1.02E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.896E-14; max= 68.925E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.40373738E+00 eigvalue= 1.20287255E+00 local= -1.32988980E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.61988587E+01 Hartree= 1.26063345E+00 xc= -7.92622823E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.47646918E+00 enl0= -3.71272567E-01 enl1= -1.50099830E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.84992965E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285290E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.2483609935E+01 Ha. Also 2DEtotal= 0.675824633093E+02 eV
(2DErelax= -8.8499296454E+00 Ha. 2DEnonrelax= 1.1333539581E+01 Ha)
( non-var. 2DEtotal : 2.4836110699E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 8 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 88.162302732866 -9.827E+00 4.153E-02 6.189E+03
ETOT 2 39.910857718145 -4.825E+01 7.324E-03 1.565E+02
ETOT 3 38.741228325236 -1.170E+00 3.290E-04 4.297E-01
ETOT 4 38.738118098514 -3.110E-03 2.352E-06 1.803E-04
ETOT 5 38.738116202275 -1.896E-06 1.192E-09 4.961E-07
ETOT 6 38.738116197649 -4.626E-09 2.328E-12 6.120E-09
At SCF step 6 vres2 = 6.12E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.584E-14; max= 23.284E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.62668143E+01 eigvalue= 4.70649179E+00 local= -1.45847398E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.08258841E+02 Hartree= 2.41889212E+01 xc= -4.89090393E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.73573676E+00 enl0= -1.17111137E+00 enl1= -1.02434884E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.92511204E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965381E+01 fr.nonlo= 7.74103232E-01 Ewald= 7.40407789E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.04545369E+00 frxc 2 = 1.12327005E+00
Resulting in :
2DEtotal= 0.3873811620E+02 Ha. Also 2DEtotal= 0.105411774987E+04 eV
(2DErelax= -5.9251120380E+01 Ha. 2DEnonrelax= 9.7989236577E+01 Ha)
( non-var. 2DEtotal : 3.8738071906E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.2512792314701 -2.681E+01 1.725E-02 2.463E+01
ETOT 2 2.5375784858633 -7.137E-01 1.061E-04 1.955E+00
ETOT 3 2.4841834287061 -5.340E-02 7.843E-06 2.837E-02
ETOT 4 2.4835748021297 -6.086E-04 1.955E-07 1.219E-04
ETOT 5 2.4835737934157 -1.009E-06 4.126E-10 4.572E-07
ETOT 6 2.4835737892800 -4.136E-09 2.945E-12 2.305E-09
At SCF step 6 vres2 = 2.30E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.045E-14; max= 29.448E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.42022705E+01 eigvalue= 2.68163661E+00 local= -7.03996622E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.78118312E+01 Hartree= 4.19203925E+00 xc= -2.81283101E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.87792652E+00 enl0= -5.20030854E-01 enl1= -2.73502501E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.75810366E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2483573789E+01 Ha. Also 2DEtotal= 0.675814797247E+02 eV
(2DErelax= -2.7581036565E+01 Ha. 2DEnonrelax= 3.0064610354E+01 Ha)
( non-var. 2DEtotal : 2.4835696957E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.2512792518165 -2.681E+01 3.523E-02 2.463E+01
ETOT 2 2.5375785059577 -7.137E-01 1.061E-04 1.955E+00
ETOT 3 2.4841834487350 -5.340E-02 7.843E-06 2.837E-02
ETOT 4 2.4835748231203 -6.086E-04 1.655E-07 1.219E-04
ETOT 5 2.4835738134678 -1.010E-06 4.128E-10 4.588E-07
ETOT 6 2.4835738092843 -4.183E-09 2.834E-12 2.565E-09
At SCF step 6 vres2 = 2.57E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.419E-14; max= 28.340E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.42022706E+01 eigvalue= 2.68163660E+00 local= -7.03996630E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.78118310E+01 Hartree= 4.19203910E+00 xc= -2.81283094E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.87792636E+00 enl0= -5.20030881E-01 enl1= -2.73502501E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.75810365E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2483573809E+01 Ha. Also 2DEtotal= 0.675814802691E+02 eV
(2DErelax= -2.7581036544E+01 Ha. 2DEnonrelax= 3.0064610354E+01 Ha)
( non-var. 2DEtotal : 2.4835698035E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 8 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 114.35551159591 -5.732E+01 2.338E-01 9.929E+03
ETOT 2 41.137802103194 -7.322E+01 1.416E-02 3.259E+02
ETOT 3 38.743485573884 -2.394E+00 8.558E-04 3.916E-01
ETOT 4 38.740348789253 -3.137E-03 3.236E-06 2.069E-04
ETOT 5 38.740346304838 -2.484E-06 1.246E-09 9.535E-07
ETOT 6 38.740346296980 -7.858E-09 3.030E-12 1.006E-08
ETOT 7 38.740346296935 -4.528E-11 3.077E-14 1.164E-09
At SCF step 7 vres2 = 1.16E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.147E-16; max= 30.771E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.34408927E+02 eigvalue= 1.04258234E+01 local= -5.45508065E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.56885514E+02 Hartree= 3.90581366E+01 xc= -9.05197639E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.31390669E+01 enl0= -4.95333496E-01 enl1= -1.08982160E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.32933836E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159931E+01 fr.nonlo= 4.60174103E+01 Ewald= 7.40407789E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3874034630E+02 Ha. Also 2DEtotal= 0.105417843396E+04 eV
(2DErelax= -1.3293383601E+02 Ha. 2DEnonrelax= 1.7167418231E+02 Ha)
( non-var. 2DEtotal : 3.8740345617E+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 1 1 2.4836110820 0.0000000000
1 1 2 1 -1.2418055410 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -2.4836255643 -0.0000000000
1 1 2 2 1.2418127821 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -1.2418055410 0.0000000000
2 1 2 1 2.4836110820 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 1.2418127821 -0.0000000000
2 1 2 2 -2.4836255643 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 38.7380719064 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -38.7372437877 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 1 1 -2.4836379766 0.0000000000
1 2 2 1 1.2418189883 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 2.4835697610 0.0000000000
1 2 2 2 -1.2417848805 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 1.2418189883 0.0000000000
2 2 2 1 -2.4836379766 -0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 -1.2417848805 0.0000000000
2 2 2 2 2.4835697610 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 3 1 -38.7372166384 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 38.7403456173 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 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 0.0798746253 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 -0.0000000000
1 1 1 2 -0.0798746253 -0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0798746253 0.0000000000
2 1 3 1 -0.0000000000 -0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 2 2 -0.0798746253 -0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 -0.0000000000
3 1 3 1 0.4941048246 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.4941048246 -0.0000000000
1 2 1 1 -0.0798750245 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 0.0798750245 -0.0000000000
1 2 2 2 -0.0000000000 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 -0.0798750245 0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 -0.0000000000
2 2 2 2 0.0798750245 -0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 3 1 -0.4941044783 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 0.4941044783 -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 1.177620E-03 1.177620E-03
2.928936E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.584577E+02 2.584577E+02
- 6.428272E+02
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 1.97857
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
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 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4815.2380151666 4.778E+03 6.515E-02 4.216E+05
ETOT 2 117479.12298363 1.127E+05 1.962E+00 1.018E+07
ETOT 3 483.52293442600 -1.170E+05 1.033E+00 2.396E+04
ETOT 4 10.113595312270 -4.734E+02 4.072E-03 1.373E+02
ETOT 5 8.2878297835735 -1.826E+00 8.541E-06 2.775E+00
ETOT 6 8.2553228698879 -3.251E-02 4.932E-07 5.466E-03
ETOT 7 8.2552706957270 -5.217E-05 2.594E-09 2.277E-04
ETOT 8 8.2552677410655 -2.955E-06 8.219E-11 2.441E-07
ETOT 9 8.2552677382968 -2.769E-09 2.327E-13 3.868E-08
ETOT 10 8.2552677377347 -5.622E-10 7.695E-15 1.998E-09
At SCF step 10 vres2 = 2.00E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.478E-16; max= 76.950E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.22058451E+00 eigvalue= 1.07993893E+00 local= -1.64374234E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.52773135E+01 Hartree= 2.33384711E+01 xc= -4.26180850E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.73186113E+00 enl0= -1.25985511E-01 enl1= -3.40130998E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.93393041E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 2.80812917E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.12796225E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.8255267738E+01 Ha. Also 2DEtotal= 0.224637259279E+03 eV
(2DErelax= -2.9339304104E+01 Ha. 2DEnonrelax= 3.7594571842E+01 Ha)
( non-var. 2DEtotal : 8.2552601239E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.9848605356754 -8.406E+00 8.276E-03 1.683E+01
ETOT 2 6.6526448869473 -3.322E-01 1.016E-04 1.959E-01
ETOT 3 6.6500070604840 -2.638E-03 9.411E-07 4.813E-03
ETOT 4 6.6499524032017 -5.466E-05 3.864E-08 5.074E-06
ETOT 5 6.6499523616623 -4.154E-08 2.247E-11 6.498E-08
ETOT 6 6.6499523798063 1.814E-08 2.582E-13 1.359E-06
ETOT 7 6.6499523610176 -1.879E-08 1.247E-13 1.416E-08
ETOT 8 6.6499523611641 1.465E-10 6.720E-15 1.997E-08
ETOT 9 6.6499523608428 -3.213E-10 2.029E-15 5.338E-13
At SCF step 9 vres2 = 5.34E-13 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.905E-17; max= 20.290E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.23732676E+00 eigvalue= 1.06566727E+00 local= -1.54497932E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.57267246E+01 Hartree= 1.17021354E+00 xc= -6.36387116E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.98729302E-01 enl0= -2.49702834E-01 enl1= -1.75501055E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.74086751E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 5.80133300E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.05175556E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.6649952361E+01 Ha. Also 2DEtotal= 0.180954406342E+03 eV
(2DErelax= -8.7408675140E+00 Ha. 2DEnonrelax= 1.5390819875E+01 Ha)
( non-var. 2DEtotal : 6.6499523165E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 41.883596433015 -2.669E+01 1.783E-02 5.835E+02
ETOT 2 33.205720829398 -8.678E+00 1.910E-03 3.358E+00
ETOT 3 33.158377544361 -4.734E-02 1.226E-05 2.528E-02
ETOT 4 33.158060130804 -3.174E-04 1.377E-07 7.070E-05
ETOT 5 33.158059203289 -9.275E-07 3.469E-10 1.083E-06
ETOT 6 33.158059243946 4.066E-08 4.880E-12 4.248E-06
ETOT 7 33.158059202718 -4.123E-08 8.728E-13 8.156E-07
ETOT 8 33.158059192904 -9.813E-09 6.299E-14 5.063E-09
At SCF step 8 vres2 = 5.06E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.375E-15; max= 62.994E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.78189591E+01 eigvalue= 3.25911790E+00 local= -4.63489226E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.37764351E+01 Hartree= 8.74592474E+00 xc= -3.30687137E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.82522723E+00 enl0= -1.29296367E+00 enl1= -7.05256933E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.54145027E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965381E+01 fr.nonlo= 7.74103232E-01 Ewald= 4.45958270E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.01717641E+00 frxc 2 = 1.12327005E+00
Resulting in :
2DEtotal= 0.3315805919E+02 Ha. Also 2DEtotal= 0.902276676751E+03 eV
(2DErelax= -3.5414502740E+01 Ha. 2DEnonrelax= 6.8572561932E+01 Ha)
( non-var. 2DEtotal : 3.3158059727E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1553.8237385734 1.483E+03 1.048E-01 1.268E+05
ETOT 2 34045.863692860 3.249E+04 3.036E-01 2.548E+06
ETOT 3 343.74481147223 -3.370E+04 2.156E-01 2.822E+04
ETOT 4 192.45959837334 -1.513E+02 5.623E-03 8.513E+03
ETOT 5 17.497182205943 -1.750E+02 8.837E-04 5.482E+00
ETOT 6 17.417275861242 -7.991E-02 1.311E-06 2.249E-02
ETOT 7 17.416903334597 -3.725E-04 8.700E-09 1.388E-04
ETOT 8 17.416901863331 -1.471E-06 5.775E-11 7.275E-07
ETOT 9 17.416901854362 -8.969E-09 4.852E-13 1.010E-07
ETOT 10 17.416901853088 -1.274E-09 1.035E-14 5.674E-10
At SCF step 10 vres2 = 5.67E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.080E-16; max= 10.352E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.29452086E+01 eigvalue= 3.64333111E+00 local= -1.42777860E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.77267942E+01 Hartree= 2.25203251E+01 xc= -3.63425205E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.96889695E+00 enl0= -3.05280719E-01 enl1= -3.99940786E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.38604298E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 4.29178713E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1741690185E+02 Ha. Also 2DEtotal= 0.473938001976E+03 eV
(2DErelax= -5.3860429769E+01 Ha. 2DEnonrelax= 7.1277331622E+01 Ha)
( non-var. 2DEtotal : 1.7416895213E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 10.364937993727 -2.610E+01 5.562E-02 2.790E+01
ETOT 2 9.9020981345996 -4.628E-01 1.992E-04 1.470E-01
ETOT 3 9.8995712679473 -2.527E-03 8.472E-07 2.863E-03
ETOT 4 9.8995289415062 -4.233E-05 2.627E-08 8.567E-06
ETOT 5 9.8995288400719 -1.014E-07 4.447E-11 2.991E-08
ETOT 6 9.8995288399794 -9.250E-11 2.065E-13 1.040E-08
ETOT 7 9.8995288411665 1.187E-09 1.275E-14 9.866E-08
ETOT 8 9.8995288398665 -1.300E-09 8.068E-15 2.599E-09
At SCF step 8 vres2 = 2.60E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.504E-16; max= 80.684E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.87429158E+01 eigvalue= 2.67858798E+00 local= -7.66673062E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.40139358E+01 Hartree= 2.48420615E+00 xc= -1.74116560E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.40243082E+00 enl0= -3.34876777E-01 enl1= -2.91167994E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.65653674E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 8.10543591E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.9899528840E+01 Ha. Also 2DEtotal= 0.269379879295E+03 eV
(2DErelax= -2.6565367380E+01 Ha. 2DEnonrelax= 3.6464896220E+01 Ha)
( non-var. 2DEtotal : 9.8995286322E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 44.962949067636 -8.070E+01 1.022E-01 6.377E+02
ETOT 2 35.987927888018 -8.975E+00 2.330E-03 1.427E+00
ETOT 3 35.963990019636 -2.394E-02 8.983E-06 2.865E-02
ETOT 4 35.963625087899 -3.649E-04 1.098E-07 3.614E-05
ETOT 5 35.963624615675 -4.722E-07 1.695E-10 5.490E-07
ETOT 6 35.963624611709 -3.966E-09 2.699E-12 9.462E-08
ETOT 7 35.963624633567 2.186E-08 1.724E-13 1.752E-06
ETOT 8 35.963624610626 -2.294E-08 1.307E-13 1.383E-08
ETOT 9 35.963624610422 -2.046E-10 3.915E-15 2.426E-10
At SCF step 9 vres2 = 2.43E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.331E-17; max= 39.147E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.94882601E+01 eigvalue= 6.70002868E+00 local= -2.46298885E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.47349254E+01 Hartree= 1.29078346E+01 xc= -6.48953593E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.28476500E+01 enl0= -1.12152698E+00 enl1= -9.46707170E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.97028203E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159931E+01 fr.nonlo= 4.60174103E+01 Ewald= 2.80330415E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3596362461E+02 Ha. Also 2DEtotal= 0.978619994271E+03 eV
(2DErelax= -8.9702820322E+01 Ha. 2DEnonrelax= 1.2566644493E+02 Ha)
( non-var. 2DEtotal : 3.5963623746E+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 1 1 8.2552600840 0.0000001553
1 1 2 1 -3.3249761583 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.7508282247 -0.0000077855
1 1 2 2 1.6833366621 -0.0000000017
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 -3.3249761583 0.0000000000
2 1 2 1 6.6499523165 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 1.6833366621 -0.0000000017
2 1 2 2 -3.3666733242 0.0000000035
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 33.1580597270 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -12.2995463548 -0.0000000074
1 2 1 1 0.7508244199 0.0000107852
1 2 2 1 1.6833366785 0.0000000014
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 17.4168931760 -0.0000019858
1 2 2 2 -4.9497643161 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 1.6833366785 0.0000000014
2 2 2 1 -3.3666733571 -0.0000000027
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -4.9497643161 0.0000000000
2 2 2 2 9.8995286322 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -12.2995477260 0.0000000191
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 35.9636237462 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 0.2654932433 0.0000000050
1 1 2 1 0.0298071458 0.0000000029
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0241470067 -0.0000002504
1 1 2 2 0.0764532332 -0.0000001446
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 0.0298071458 0.0000000029
2 1 2 1 0.2310749160 0.0000000017
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0764532332 -0.0000001446
2 1 2 2 -0.0641335828 -0.0000000834
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.4229407073 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.1568842953 -0.0000000001
1 2 1 1 0.0241468843 0.0000003469
1 2 2 1 0.0764531632 0.0000002003
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 0.5601358904 -0.0000000639
1 2 2 2 0.1395814471 -0.0000000369
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0764531632 0.0000002003
2 2 2 1 -0.0641336243 0.0000001156
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.1395814471 -0.0000000369
2 2 2 2 0.3989611183 -0.0000000213
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.1568843128 0.0000000002
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.4587264933 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.109050E-03 1.449761E-03 1.699126E-03 1.760749E-03 2.033532E-03
2.335083E-03
Phonon frequencies in cm-1 :
- 2.434084E+02 3.181857E+02 3.729151E+02 3.864398E+02 4.463086E+02
- 5.124915E+02
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 1.95145
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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
2) idir= 3 ipert= 1
3) idir= 1 ipert= 2
4) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.0981509756652 -8.217E+00 9.197E-03 7.677E+00
ETOT 2 3.0024828050677 -9.567E-02 3.555E-05 1.930E-01
ETOT 3 3.0002417284108 -2.241E-03 1.388E-06 2.176E-04
ETOT 4 3.0002388431499 -2.885E-06 1.395E-09 4.232E-07
ETOT 5 3.0002388403750 -2.775E-09 2.253E-12 8.800E-10
At SCF step 5 vres2 = 8.80E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.206E-14; max= 22.534E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.32431619E+00 eigvalue= 1.19702087E+00 local= -1.27063773E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.52577531E+01 Hartree= 1.03110012E+00 xc= -5.36775137E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.43450615E-01 enl0= -3.73176622E-01 enl1= -1.37284863E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.31530340E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 1.68715256E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285275E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.3000238840E+01 Ha. Also 2DEtotal= 0.816406507571E+02 eV
(2DErelax= -8.3153033986E+00 Ha. 2DEnonrelax= 1.1315542239E+01 Ha)
( non-var. 2DEtotal : 3.0002413863E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.0981509741746 -8.217E+00 9.197E-03 7.677E+00
ETOT 2 3.0024828035488 -9.567E-02 3.555E-05 1.930E-01
ETOT 3 3.0002417269185 -2.241E-03 1.388E-06 2.176E-04
ETOT 4 3.0002388416016 -2.885E-06 1.267E-09 4.235E-07
ETOT 5 3.0002388388554 -2.746E-09 2.253E-12 8.819E-10
At SCF step 5 vres2 = 8.82E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.599E-14; max= 22.533E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.32431629E+00 eigvalue= 1.19702089E+00 local= -1.27063774E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.52577533E+01 Hartree= 1.03110017E+00 xc= -5.36775149E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.43450635E-01 enl0= -3.73176628E-01 enl1= -1.37284859E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.31530340E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 1.68715256E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285275E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.3000238839E+01 Ha. Also 2DEtotal= 0.816406507158E+02 eV
(2DErelax= -8.3153034002E+00 Ha. 2DEnonrelax= 1.1315542239E+01 Ha)
( non-var. 2DEtotal : 3.0002413069E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 8 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3424.8760140243 3.261E+03 2.316E-01 1.175E+06
ETOT 2 1526.9301259336 -1.898E+03 3.043E-01 1.197E+05
ETOT 3 1712.4362480021 1.855E+02 7.429E-02 2.926E+05
ETOT 4 36.561486969142 -1.676E+03 1.887E-02 2.118E+02
ETOT 5 35.960499715727 -6.010E-01 7.766E-05 1.127E+00
ETOT 6 35.956377259896 -4.122E-03 3.988E-07 6.694E-03
ETOT 7 35.956332576101 -4.468E-05 4.240E-09 3.397E-05
ETOT 8 35.956332470110 -1.060E-07 2.647E-11 1.855E-06
ETOT 9 35.956332459655 -1.046E-08 1.247E-13 4.604E-10
At SCF step 9 vres2 = 4.60E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.830E-15; max= 12.471E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.58464500E+01 eigvalue= 4.20332528E+00 local= -2.00071006E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.41154879E+02 Hartree= 9.01710109E+01 xc= -1.03007764E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.01518041E+01 enl0= -1.82960235E+00 enl1= -1.53153289E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.28235097E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965381E+01 fr.nonlo= 7.74103232E-01 Ewald= 1.40242993E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.04547510E+00 frxc 2 = 1.12327005E+00
Resulting in :
2DEtotal= 0.3595633246E+02 Ha. Also 2DEtotal= 0.978421564757E+03 eV
(2DErelax= -1.2823509703E+02 Ha. 2DEnonrelax= 1.6419142949E+02 Ha)
( non-var. 2DEtotal : 3.5956325508E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -22.062137629900 -5.210E+01 3.804E-02 1.032E+02
ETOT 2 -25.412599454277 -3.350E+00 6.577E-04 1.959E+00
ETOT 3 -25.454436815518 -4.184E-02 1.178E-05 3.288E-02
ETOT 4 -25.454952233644 -5.154E-04 3.401E-07 1.105E-04
ETOT 5 -25.454952980702 -7.471E-07 2.975E-10 5.661E-08
ETOT 6 -25.454952981277 -5.756E-10 2.707E-13 8.001E-10
At SCF step 6 vres2 = 8.00E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.095E-15; max= 27.069E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.27342109E+01 eigvalue= 2.57880491E+00 local= -6.53804241E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.88644493E+01 Hartree= 2.39626675E+01 xc= -1.72935285E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.04989308E+01 enl0= -4.51599693E-01 enl1= -6.21184365E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.54914423E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 1.67702897E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2545495298E+02 Ha. Also 2DEtotal= -0.692664496712E+03 eV
(2DErelax= -5.5491442259E+01 Ha. 2DEnonrelax= 3.0036489278E+01 Ha)
( non-var. 2DEtotal : -2.5454953602E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -22.062137610009 -5.210E+01 3.804E-02 1.032E+02
ETOT 2 -25.412599437865 -3.350E+00 6.577E-04 1.959E+00
ETOT 3 -25.454436800910 -4.184E-02 1.178E-05 3.288E-02
ETOT 4 -25.454952222372 -5.154E-04 2.979E-07 1.105E-04
ETOT 5 -25.454952964313 -7.419E-07 2.841E-10 5.658E-08
ETOT 6 -25.454952964873 -5.596E-10 2.680E-13 2.608E-10
At SCF step 6 vres2 = 2.61E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.443E-15; max= 26.799E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.27342109E+01 eigvalue= 2.57880490E+00 local= -6.53804242E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.88644491E+01 Hartree= 2.39626675E+01 xc= -1.72935285E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.04989307E+01 enl0= -4.51599682E-01 enl1= -6.21184365E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.54914422E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 1.67702897E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2545495296E+02 Ha. Also 2DEtotal= -0.692664496265E+03 eV
(2DErelax= -5.5491442242E+01 Ha. 2DEnonrelax= 3.0036489278E+01 Ha)
( non-var. 2DEtotal : -2.5454953516E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 8 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 7423.6797814365 7.149E+03 1.050E+00 2.624E+06
ETOT 2 76.385574755261 -7.347E+03 1.401E+00 7.450E+03
ETOT 3 50.728625278906 -2.566E+01 2.042E-03 1.537E+03
ETOT 4 46.641689275363 -4.087E+00 3.475E-04 4.413E+00
ETOT 5 46.629818887572 -1.187E-02 8.763E-07 3.497E-03
ETOT 6 46.629852849067 3.396E-05 2.224E-09 6.912E-03
ETOT 7 46.629802792463 -5.006E-05 6.219E-10 4.028E-06
ETOT 8 46.629802763091 -2.937E-08 1.699E-12 2.568E-08
ETOT 9 46.629802762959 -1.313E-10 1.373E-14 2.777E-10
At SCF step 9 vres2 = 2.78E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.674E-16; max= 13.732E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.29617411E+02 eigvalue= 1.03768532E+01 local= -5.14227644E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.59978859E+02 Hartree= 1.40657527E+02 xc= -8.26657449E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.50792144E+00 enl0= -9.85011256E-01 enl1= -9.69918436E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.28485339E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159931E+01 fr.nonlo= 4.60174103E+01 Ewald= 1.77481739E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4662980276E+02 Ha. Also 2DEtotal= 0.126886146230E+04 eV
(2DErelax= -2.2848533942E+02 Ha. 2DEnonrelax= 2.7511514219E+02 Ha)
( non-var. 2DEtotal : 4.6629790982E+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 1 1 2.9996548025 0.0000000007
1 1 2 1 -1.4998274012 -0.0000000003
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 -1.4998274012 -0.0000000003
2 1 2 1 2.9996548025 0.0000000007
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 35.9560731942 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 -0.0000000000
1 2 1 1 0.0000000000 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 -25.4479779379 0.0000000004
1 2 2 2 12.7239889689 -0.0000000002
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 -0.0000000000 -0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 12.7239889689 -0.0000000002
2 2 2 2 -25.4479779379 0.0000000004
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 46.6277657130 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 0.0964703806 0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.0964703806 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.4586301838 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 0.0000000000 -0.0000000000
1 2 1 1 0.0000000000 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 -0.8184195445 0.0000000000
1 2 2 2 0.0000000000 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 -0.0000000000 -0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 -0.0000000000
2 2 2 2 -0.8184195445 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.5947507294 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
Phonon energies in Hartree :
-2.198291E-03 -2.198291E-03 1.051332E-03 1.051332E-03 1.873979E-03
2.292314E-03
Phonon frequencies in cm-1 :
- -4.824691E+02 -4.824691E+02 2.307407E+02 2.307407E+02 4.112908E+02
- 5.031049E+02
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 1.97837
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 52.160485770369 1.601E+01 3.966E-02 3.834E+03
ETOT 2 14.749674270525 -3.741E+01 8.569E-03 2.075E+01
ETOT 3 14.526366446816 -2.233E-01 3.743E-05 5.851E-02
ETOT 4 14.525786446367 -5.800E-04 3.497E-07 1.607E-03
ETOT 5 14.525772180969 -1.427E-05 8.673E-09 5.863E-06
ETOT 6 14.525772129299 -5.167E-08 2.155E-11 2.797E-07
ETOT 7 14.525772127988 -1.311E-09 5.599E-13 5.455E-08
ETOT 8 14.525772128554 5.659E-10 5.328E-14 9.131E-08
ETOT 9 14.525772127165 -1.389E-09 1.730E-14 4.254E-12
At SCF step 9 vres2 = 4.25E-12 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.850E-16; max= 17.299E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.38942905E+01 eigvalue= 1.38571646E+00 local= -4.05093717E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.01277734E+01 Hartree= 1.00336410E+01 xc= -1.74399618E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.19669163E+00 enl0= -8.67770529E-02 enl1= -3.12948514E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.16286293E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 2.66411205E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.12796156E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.1452577213E+02 Ha. Also 2DEtotal= 0.395266361215E+03 eV
(2DErelax= -2.1628629287E+01 Ha. 2DEnonrelax= 3.6154401414E+01 Ha)
( non-var. 2DEtotal : 1.4525772146E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.8511878244976 -8.491E+00 8.330E-03 5.547E+00
ETOT 2 6.7446213410740 -1.066E-01 3.965E-05 9.677E-02
ETOT 3 6.7435069698739 -1.114E-03 4.295E-07 1.817E-03
ETOT 4 6.7434854567833 -2.151E-05 1.037E-08 8.444E-07
ETOT 5 6.7434854472479 -9.535E-09 6.120E-12 2.865E-09
At SCF step 5 vres2 = 2.87E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.188E-13; max= 61.200E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.90261306E+00 eigvalue= 1.06438710E+00 local= -1.36314971E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.54374897E+01 Hartree= 1.03978476E+00 xc= -6.18034573E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.82778592E-01 enl0= -2.09997309E-01 enl1= -1.75927688E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.59838466E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430523E+01 fr.nonlo= 6.55187756E-01 Ewald= 5.75238295E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.05175528E+00 frxc 2 = 9.43002342E-01
Resulting in :
2DEtotal= 0.6743485447E+01 Ha. Also 2DEtotal= 0.183499571059E+03 eV
(2DErelax= -8.5983846565E+00 Ha. 2DEnonrelax= 1.5341870104E+01 Ha)
( non-var. 2DEtotal : 6.7434868146E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 513.15749066862 4.397E+02 2.663E-02 3.351E+04
ETOT 2 6662.3654632448 6.149E+03 1.020E-01 4.348E+05
ETOT 3 47.354265147047 -6.615E+03 1.009E-01 8.854E+02
ETOT 4 34.141765927346 -1.321E+01 2.240E-04 7.463E+00
ETOT 5 34.031984617903 -1.098E-01 3.821E-06 9.308E-02
ETOT 6 34.030678714082 -1.306E-03 2.919E-08 1.503E-03
ETOT 7 34.030656805634 -2.191E-05 4.955E-10 1.200E-06
ETOT 8 34.030656795971 -9.664E-09 4.492E-12 7.835E-08
ETOT 9 34.030656794808 -1.163E-09 1.530E-14 7.637E-11
At SCF step 9 vres2 = 7.64E-11 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.883E-16; max= 15.304E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.86647659E+01 eigvalue= 3.13862772E+00 local= -5.00825119E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.27730381E+01 Hartree= 1.33217570E+01 xc= -3.14025683E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.00908750E+00 enl0= -1.51999583E+00 enl1= -6.15842489E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.94657286E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965381E+01 fr.nonlo= 7.74103232E-01 Ewald= 4.95196653E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.01719126E+00 frxc 2 = 1.12327005E+00
Resulting in :
2DEtotal= 0.3403065679E+02 Ha. Also 2DEtotal= 0.926021265051E+03 eV
(2DErelax= -3.9465728623E+01 Ha. 2DEnonrelax= 7.3496385417E+01 Ha)
( non-var. 2DEtotal : 3.4030653938E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2699.2262974235 2.630E+03 1.057E-01 1.800E+05
ETOT 2 40622.686407835 3.792E+04 5.571E-01 2.662E+06
ETOT 3 21.271958882900 -4.060E+04 5.492E-01 5.012E+02
ETOT 4 13.900169712856 -7.372E+00 3.912E-04 1.521E+01
ETOT 5 13.674436446124 -2.257E-01 3.338E-06 1.258E-01
ETOT 6 13.672584191622 -1.852E-03 5.127E-08 3.103E-04
ETOT 7 13.672579669370 -4.522E-06 5.256E-10 6.013E-07
ETOT 8 13.672579662263 -7.107E-09 1.144E-12 6.474E-09
At SCF step 8 vres2 = 6.47E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.163E-14; max= 11.440E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.60722246E+01 eigvalue= 3.14207062E+00 local= -1.05871263E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.24681745E+01 Hartree= 2.93600929E+01 xc= -6.32934557E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.05132167E+00 enl0= -3.54694383E-01 enl1= -3.82408536E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.53544846E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 4.06676039E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1367257966E+02 Ha. Also 2DEtotal= 0.372049813546E+03 eV
(2DErelax= -5.5354484580E+01 Ha. 2DEnonrelax= 6.9027064242E+01 Ha)
( non-var. 2DEtotal : 1.3672550194E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 2 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 8.2073422855587 -2.818E+01 5.678E-02 1.193E+02
ETOT 2 5.2898507606019 -2.917E+00 9.443E-04 1.446E+01
ETOT 3 4.8723540862099 -4.175E-01 3.939E-05 1.554E-02
ETOT 4 4.8720357656993 -3.183E-04 1.579E-07 1.472E-05
ETOT 5 4.8720356011264 -1.646E-07 8.634E-11 2.123E-07
ETOT 6 4.8720355979119 -3.214E-09 1.330E-12 3.112E-08
ETOT 7 4.8720356001151 2.203E-09 8.653E-14 1.753E-07
ETOT 8 4.8720355974416 -2.674E-09 3.879E-14 7.521E-12
At SCF step 8 vres2 = 7.52E-12 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.025E-16; max= 38.787E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.70795521E+01 eigvalue= 2.74102246E+00 local= -6.66317265E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18204044E+01 Hartree= 8.23911568E+00 xc= -6.22077565E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.68206327E+00 enl0= -3.41429426E-01 enl1= -3.12123476E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.15163762E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242481E+01 fr.nonlo= 1.38352122E+01 Ewald= 8.02895146E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4872035597E+01 Ha. Also 2DEtotal= 0.132574830822E+03 eV
(2DErelax= -3.1516376171E+01 Ha. 2DEnonrelax= 3.6388411769E+01 Ha)
( non-var. 2DEtotal : 4.8720357720E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 12 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 104.89093540655 -2.847E+01 1.320E-01 6.566E+03
ETOT 2 42.285934446677 -6.261E+01 1.893E-02 1.507E+01
ETOT 3 42.062405195660 -2.235E-01 6.922E-05 8.853E-01
ETOT 4 42.055071922080 -7.333E-03 4.181E-06 3.981E-03
ETOT 5 42.055038591017 -3.333E-05 2.120E-08 2.371E-04
ETOT 6 42.055036780783 -1.810E-06 5.623E-10 4.731E-07
ETOT 7 42.055036781798 1.015E-09 1.644E-12 3.293E-07
ETOT 8 42.055036778520 -3.278E-09 1.819E-13 1.144E-07
ETOT 9 42.055036776776 -1.744E-09 2.348E-14 2.896E-12
At SCF step 9 vres2 = 2.90E-12 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.725E-16; max= 23.479E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.82918990E+01 eigvalue= 6.09123151E+00 local= -2.27944371E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.79419841E+01 Hartree= 2.08741905E+01 xc= -5.51317792E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01212013E+00 enl0= -2.65692080E+00 enl1= -8.46678269E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.13049056E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159931E+01 fr.nonlo= 4.60174103E+01 Ewald= 3.57265389E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4205503678E+02 Ha. Also 2DEtotal= 0.114437574898E+04 eV
(2DErelax= -9.1304905552E+01 Ha. 2DEnonrelax= 1.3335994233E+02 Ha)
( non-var. 2DEtotal : 4.2055036874E+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 1 1 14.5257723022 0.0000001539
1 1 2 1 -3.3717434073 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0000000000 -0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 -9.7080444539 0.0000000061
2 1 1 1 -3.3717434073 0.0000000000
2 1 2 1 6.7434868146 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 34.0306539382 0.0000000000
3 1 1 2 -9.3057358682 0.0000005612
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -0.0000000000 -0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 -9.3057417145 -0.0000024971
1 2 1 2 13.6725507028 -0.0000002727
1 2 2 2 -2.4360178860 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 -0.0000000000 -0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.4360178860 0.0000000000
2 2 2 2 4.8720357720 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -9.7080431197 -0.0000002574
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0000000000 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 42.0550368742 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 0.4671560145 0.0000000050
1 1 2 1 0.1445004647 0.0000000029
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0000000000 -0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 -0.1966248034 0.0000000001
2 1 1 1 0.1445004647 0.0000000029
2 1 2 1 0.3003012502 0.0000000017
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 -0.1135213832 0.0000000001
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.4340709005 0.0000000000
3 1 1 2 -0.1884765253 0.0000000114
3 1 2 2 -0.1088169726 0.0000000066
3 1 3 2 -0.0000000000 -0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 -0.1884766437 -0.0000000506
1 2 1 2 0.4397159863 -0.0000000088
1 2 2 2 0.1634068166 -0.0000000051
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 -0.0000000000 -0.0000000000
2 2 3 1 -0.1088170410 -0.0000000292
2 2 1 2 0.1634068166 -0.0000000051
2 2 2 2 0.2510300473 -0.0000000029
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 -0.1966247764 -0.0000000052
3 2 2 1 -0.1135213676 -0.0000000030
3 2 3 1 -0.0000000000 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 0.5364242415 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon energies in Hartree :
9.618642E-04 1.433638E-03 1.515859E-03 1.576328E-03 2.464028E-03
2.679146E-03
Phonon frequencies in cm-1 :
- 2.111048E+02 3.146471E+02 3.326925E+02 3.459639E+02 5.407917E+02
- 5.880045E+02
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.12886
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: -3, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.228665790450 -1.023E+01 4.571E-02 0.000E+00
ETOT 2 -10.230080896108 -1.415E-03 1.348E-05 0.000E+00
ETOT 3 -10.230081365942 -4.698E-07 7.750E-09 0.000E+00
ETOT 4 -10.230081366256 -3.143E-10 6.809E-12 0.000E+00
ETOT 5 -10.230081366256 -2.398E-13 9.987E-15 0.000E+00
At SCF step 5 max residual= 9.99E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.364E-16; max= 99.866E-16
dfpt_looppert : ek2= 3.0471490002E+01
f-sum rule ratio= 6.2844470750E-01
prteigrs : about to open file t72t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.17925027E+00 eigvalue= 5.38808993E-01 local= -2.87707113E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.91496466E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.48327568E+00 enl0= -1.09418289E+00 enl1= -1.31051567E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.02300814E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1023008137E+02 Ha. Also 2DEtotal= -0.278374670976E+03 eV
( non-var. 2DEtotal : -1.0230081146E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: -3, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.228665780328 -1.023E+01 4.571E-02 0.000E+00
ETOT 2 -10.230080885982 -1.415E-03 1.348E-05 0.000E+00
ETOT 3 -10.230081355816 -4.698E-07 7.750E-09 0.000E+00
ETOT 4 -10.230081356130 -3.143E-10 6.809E-12 0.000E+00
ETOT 5 -10.230081356130 -2.345E-13 9.987E-15 0.000E+00
At SCF step 5 max residual= 9.99E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.063E-16; max= 99.866E-16
dfpt_looppert : ek2= 3.0471490002E+01
f-sum rule ratio= 6.2844470686E-01
prteigrs : about to open file t72t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.17925037E+00 eigvalue= 5.38808988E-01 local= -2.87707119E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.91496466E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.48327564E+00 enl0= -1.09418289E+00 enl1= -1.31051567E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.02300814E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1023008136E+02 Ha. Also 2DEtotal= -0.278374670701E+03 eV
( non-var. 2DEtotal : -1.0230081135E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: -3, nstep: 100, nline: 8, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -4.5413340499993 -4.541E+00 5.643E-03 0.000E+00
ETOT 2 -4.5422834542360 -9.494E-04 2.043E-06 0.000E+00
ETOT 3 -4.5422839366749 -4.824E-07 1.313E-09 0.000E+00
ETOT 4 -4.5422839368053 -1.304E-10 5.829E-13 0.000E+00
ETOT 5 -4.5422839368053 -5.151E-14 9.235E-15 0.000E+00
At SCF step 5 max residual= 9.24E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.084E-16; max= 92.351E-16
dfpt_looppert : ek2= 9.0640568238E+00
f-sum rule ratio= 9.7336186179E-01
prteigrs : about to open file t72t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.23598897E+00 eigvalue= 1.49689671E-01 local= -2.72034084E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -8.82260723E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.15848813E+00 enl0= -2.81542286E-01 enl1= -2.61960357E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.54228394E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4542283937E+01 Ha. Also 2DEtotal= -0.123601831806E+03 eV
( non-var. 2DEtotal : -4.5422837913E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 34, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.12886
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 32.938 32.896
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.7873915387969 -7.787E+00 8.641E-15 1.264E-11
At SCF step 1 max residual= 8.64E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.80287843E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.80287843E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.96707139E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5762039, 0.0000000, 0.0000000, ]
- [ -2.7881019, 4.8291342, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.8543118, ]
lattice_lengths: [ 5.57620, 5.57620, 8.85431, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.3843101E+02
convergence: {deltae: -7.787E+00, res2: 1.264E-11, residm: 8.641E-15, diffor: null, }
etotal : -7.78739154E+00
entropy : 0.00000000E+00
fermie : 3.18791632E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.80287843E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.80287843E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.96707139E-03, ]
pressure_GPa: 1.0369E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ti]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, Nb]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.77295954
2 2.00000 0.62940756
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.033E-16; max= 86.407E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 1.70364517432475 2.34275000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.576203872919 5.576203872919 8.854311795636 bohr
= 2.950800000000 2.950800000000 4.685500000000 angstroms
prteigrs : about to open file t72o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.03188 Average Vxc (hartree)= -0.39977
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.46979 -0.22647 -0.19569 0.13994 0.13994 0.23753 0.29647 0.29647
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 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: 7, }
comment : Components of total free energy in Hartree
kinetic : 3.40939501886039E+00
hartree : 1.43013438822472E-01
xc : -3.43172536463378E+00
Ewald energy : -1.19408064693915E+01
psp_core : 5.55458769823327E+00
local_psp : -1.25936262077316E+00
non_local_psp : -2.62314469171250E-01
internal : -7.78721276805360E+00
'-kT*entropy' : -1.78770743291038E-04
total_energy : -7.78739153879689E+00
total_energy_eV : -2.11905700430318E+02
band_energy : -1.50759053030575E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.80287843E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.80287843E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.96707139E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0369E+02 GPa]
- sigma(1 1)= -8.24635167E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.24635167E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.46136261E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
mkfilename : get1den/=0, take file _DEN 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)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.12886
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.226E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.882E-02; max= 12.257E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.02962066E+00 eigvalue= 1.05525917E+00 local= -5.06438582E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.61988591E+01 Hartree= 1.26063344E+00 xc= -7.92622715E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.47647860E+00 enl0= -1.85490157E-01 enl1= -1.52475412E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.38617278E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285261E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.1947375319E+01 Ha. Also 2DEtotal= 0.529907773208E+02 eV
(2DErelax= -9.3861727762E+00 Ha. 2DEnonrelax= 1.1333548095E+01 Ha)
( non-var. 2DEtotal : 2.4717414987E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.226E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.882E-02; max= 12.257E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.02962066E+00 eigvalue= 1.05525917E+00 local= -5.06438583E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.61988591E+01 Hartree= 1.26063345E+00 xc= -7.92622716E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.47647859E+00 enl0= -1.85490157E-01 enl1= -1.52475413E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.38617281E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285261E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.1947375281E+01 Ha. Also 2DEtotal= 0.529907762780E+02 eV
(2DErelax= -9.3861728146E+00 Ha. 2DEnonrelax= 1.1333548095E+01 Ha)
( non-var. 2DEtotal : 2.4717414794E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 3.706E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.152E-01; max= 37.061E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.06902491E+01 eigvalue= 3.74319978E+00 local= -3.40525632E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.08258841E+02 Hartree= 2.41889212E+01 xc= -4.89090503E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.73570619E+00 enl0= -3.35028427E-01 enl1= -7.74763476E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.12795894E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965461E+01 fr.nonlo= 7.74103793E-01 Ewald= 7.40407789E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.04545368E+00 frxc 2 = 1.12327287E+00
Resulting in :
2DEtotal= 0.3670965858E+02 Ha. Also 2DEtotal= 0.998920611069E+03 eV
(2DErelax= -6.1279589443E+01 Ha. 2DEnonrelax= 9.7989248026E+01 Ha)
( non-var. 2DEtotal : 3.9986010054E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 8.101E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.637E-01; max= 81.014E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.95724786E+01 eigvalue= 2.41889046E+00 local= -4.18971732E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.78118312E+01 Hartree= 4.19203925E+00 xc= -2.81283095E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.87791884E+00 enl0= 2.76826443E-01 enl1= -2.54323890E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.69086149E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3155976451E+01 Ha. Also 2DEtotal= 0.858784866595E+02 eV
(2DErelax= -2.6908614901E+01 Ha. 2DEnonrelax= 3.0064591352E+01 Ha)
( non-var. 2DEtotal : 3.4424812345E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.694E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.637E-01; max= 76.939E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.95724787E+01 eigvalue= 2.41889046E+00 local= -4.18971736E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.78118310E+01 Hartree= 4.19203910E+00 xc= -2.81283088E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.87791886E+00 enl0= 2.76826450E-01 enl1= -2.54323890E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.69086147E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 1.70515005E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3155976644E+01 Ha. Also 2DEtotal= 0.858784919117E+02 eV
(2DErelax= -2.6908614708E+01 Ha. 2DEnonrelax= 3.0064591352E+01 Ha)
( non-var. 2DEtotal : 3.4424813391E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 2.335E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.398E-01; max= 23.353E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.95776556E+01 eigvalue= 8.68707137E+00 local= -2.68000518E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.56885514E+02 Hartree= 3.90581366E+01 xc= -9.05197758E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.31390277E+01 enl0= 4.03602089E-01 enl1= -9.66246700E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.28496720E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159248E+01 fr.nonlo= 4.60173174E+01 Ewald= 7.40407789E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4317730154E+02 Ha. Also 2DEtotal= 0.117491412618E+04 eV
(2DErelax= -1.2849671961E+02 Ha. 2DEnonrelax= 1.7167402115E+02 Ha)
( non-var. 2DEtotal : 4.4918929312E+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 1 1 2.4717414987 0.0000000000
1 1 2 1 -1.2358707430 0.0000000000
1 1 3 1 -0.0000000026 0.0000000000
1 1 1 2 -2.5069690369 -0.0000000000
1 1 2 2 1.2534845688 -0.0000000000
1 1 3 2 -0.0000000016 0.0000000000
2 1 1 1 -1.2358707163 0.0000000000
2 1 2 1 2.4717414794 0.0000000000
2 1 3 1 -0.0000000004 0.0000000000
2 1 1 2 1.2534845187 -0.0000000000
2 1 2 2 -2.5069691651 0.0000000000
2 1 3 2 -0.0000000012 0.0000000000
3 1 1 1 -0.0000000019 0.0000000000
3 1 2 1 -0.0000000003 0.0000000000
3 1 3 1 39.9860100544 0.0000000000
3 1 1 2 0.0000000032 0.0000000000
3 1 2 2 -0.0000000011 0.0000000000
3 1 3 2 -38.6529067592 -0.0000000000
1 2 1 1 -2.4286136113 0.0000000000
1 2 2 1 1.2143067275 0.0000000000
1 2 3 1 0.0000000027 -0.0000000000
1 2 1 2 3.4424812345 0.0000000000
1 2 2 2 -1.7212406678 0.0000000000
1 2 3 2 -0.0000000043 0.0000000000
2 2 1 1 1.2143067855 0.0000000000
2 2 2 1 -2.4286136196 -0.0000000000
2 2 3 1 0.0000000102 -0.0000000000
2 2 1 2 -1.7212406210 0.0000000000
2 2 2 2 3.4424813391 0.0000000000
2 2 3 2 -0.0000000065 0.0000000000
3 2 1 1 -0.0000000003 -0.0000000000
3 2 2 1 -0.0000000018 -0.0000000000
3 2 3 1 -41.0603278626 0.0000000000
3 2 1 2 -0.0000000054 0.0000000000
3 2 2 2 -0.0000000071 0.0000000000
3 2 3 2 44.9189293121 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 0.0806253629 0.0000000000
1 1 2 1 -0.0000000019 0.0000000000
1 1 3 1 0.0000000000 -0.0000000000
1 1 1 2 -0.0806253629 -0.0000000000
1 1 2 2 0.0000000019 -0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0806253673 0.0000000000
2 1 3 1 0.0000000000 -0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 2 2 -0.0806253673 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000001 -0.0000000000
3 1 2 1 -0.0000000000 -0.0000000000
3 1 3 1 0.4930290812 0.0000000000
3 1 1 2 0.0000000001 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.4930290812 -0.0000000000
1 2 1 1 -0.0781054137 0.0000000000
1 2 2 1 -0.0000000029 0.0000000000
1 2 3 1 0.0000000001 -0.0000000000
1 2 1 2 0.0781054137 -0.0000000000
1 2 2 2 0.0000000029 -0.0000000000
1 2 3 2 -0.0000000001 0.0000000000
2 2 1 1 -0.0000000007 0.0000000000
2 2 2 1 -0.0781054162 0.0000000000
2 2 3 1 0.0000000003 -0.0000000000
2 2 1 2 0.0000000007 -0.0000000000
2 2 2 2 0.0781054162 -0.0000000000
2 2 3 2 -0.0000000003 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.5237364384 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.5237364384 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-4.270896E-05 -8.805917E-06 -8.805897E-06 1.176868E-03 1.176868E-03
2.956879E-03
Phonon frequencies in cm-1 :
- -9.373532E+00 -1.932675E+00 -1.932671E+00 2.582928E+02 2.582928E+02
- 6.489599E+02
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
mkfilename : get1den/=0, take file _DEN from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 1.97857
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 2.772E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.030E-02; max= 27.715E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.44710825E+00 eigvalue= 9.31799021E-01 local= -4.99626394E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.52773129E+01 Hartree= 2.33384711E+01 xc= -4.26180832E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.73186175E+00 enl0= -1.35571937E-02 enl1= -3.08630123E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.96893659E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 2.80812917E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.12796191E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.7905214497E+01 Ha. Also 2DEtotal= 0.215111826175E+03 eV
(2DErelax= -2.9689365911E+01 Ha. 2DEnonrelax= 3.7594580408E+01 Ha)
( non-var. 2DEtotal : 8.4127733384E+00 Ha)
--------------------------------------------------------------------------------
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.423E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.529E-02; max= 14.234E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.76324584E+00 eigvalue= 9.74494125E-01 local= -6.58374987E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.57267248E+01 Hartree= 1.17021354E+00 xc= -6.36387132E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.98729640E-01 enl0= -1.23718054E-01 enl1= -1.58125239E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.11977417E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 5.80133300E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.05175525E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.6271054234E+01 Ha. Also 2DEtotal= 0.170644063961E+03 eV
(2DErelax= -9.1197741722E+00 Ha. 2DEnonrelax= 1.5390828406E+01 Ha)
( non-var. 2DEtotal : 6.7368398307E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 3.781E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.191E-01; max= 37.811E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.12325996E+01 eigvalue= 2.89077712E+00 local= -5.76698731E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.37764353E+01 Hartree= 8.74592474E+00 xc= -3.30687176E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.82522054E+00 enl0= -6.28631298E-01 enl1= -5.23365055E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.58277656E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965461E+01 fr.nonlo= 7.74103793E-01 Ewald= 4.45958270E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.01717641E+00 frxc 2 = 1.12327287E+00
Resulting in :
2DEtotal= 0.3274480782E+02 Ha. Also 2DEtotal= 0.891031534890E+03 eV
(2DErelax= -3.5827765560E+01 Ha. 2DEnonrelax= 6.8572573375E+01 Ha)
( non-var. 2DEtotal : 3.4067530475E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.421E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.782E-01; max= 14.207E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.41254605E+01 eigvalue= 3.05624494E+00 local= -7.70478306E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.77267942E+01 Hartree= 2.25203251E+01 xc= -3.63425196E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.96889299E+00 enl0= 2.88809366E-01 enl1= -3.64585541E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.25646504E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 4.29178713E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1871266219E+02 Ha. Also 2DEtotal= 0.509197433825E+03 eV
(2DErelax= -5.2564650434E+01 Ha. 2DEnonrelax= 7.1277312621E+01 Ha)
( non-var. 2DEtotal : 1.9184638450E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 9.474E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.749E-01; max= 94.736E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.36395544E+01 eigvalue= 2.44881641E+00 local= -4.66875632E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.40139358E+01 Hartree= 2.48420615E+00 xc= -1.74116558E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.40243033E+00 enl0= 5.58083587E-01 enl1= -2.68222476E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.57130144E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 8.10543591E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1075186281E+02 Ha. Also 2DEtotal= 0.292573066173E+03 eV
(2DErelax= -2.5713014407E+01 Ha. 2DEnonrelax= 3.6464877219E+01 Ha)
( non-var. 2DEtotal : 1.1046785528E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 2.001E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.479E-01; max= 20.008E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.30314191E+01 eigvalue= 5.83187505E+00 local= -1.36992107E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.47349254E+01 Hartree= 1.29078346E+01 xc= -6.48953715E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.28476465E+01 enl0= 7.86729730E-01 enl1= -8.58673501E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.53855183E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159248E+01 fr.nonlo= 4.60173174E+01 Ewald= 2.80330415E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4028076544E+02 Ha. Also 2DEtotal= 0.109609537063E+04 eV
(2DErelax= -8.5385518331E+01 Ha. 2DEnonrelax= 1.2566628377E+02 Ha)
( non-var. 2DEtotal : 4.0365146045E+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 1 1 8.4127733384 0.0000000000
1 1 2 1 -3.3684198966 0.0000001973
1 1 3 1 0.0000003284 0.0000029712
1 1 1 2 0.7452037806 -0.0000053122
1 1 2 2 1.7414906656 -0.0000016405
1 1 3 2 -0.0000020059 -0.0000000427
2 1 1 1 -3.3682005789 0.0000000056
2 1 2 1 6.7368398307 0.0000000000
2 1 3 1 0.0000000016 -0.0000000005
2 1 1 2 1.7219292581 -0.0000000025
2 1 2 2 -3.4829608448 0.0000000033
2 1 3 2 0.0000000056 0.0000000014
3 1 1 1 -0.0000000049 0.0000000016
3 1 2 1 0.0000000040 -0.0000000001
3 1 3 1 34.0675304747 0.0000000000
3 1 1 2 0.0000000046 -0.0000000010
3 1 2 2 0.0000000018 0.0000000001
3 1 3 2 -12.3373181095 -0.0000000066
1 2 1 1 0.7307458408 0.0000098757
1 2 2 1 1.8022978440 0.0000000585
1 2 3 1 -0.0000183353 -0.0000047484
1 2 1 2 19.1846384499 0.0000000000
1 2 2 2 -5.5233959285 -0.0000034810
1 2 3 2 0.0000024978 -0.0000002036
2 2 1 1 1.7966680073 -0.0000000303
2 2 2 1 -3.6045956665 -0.0000000007
2 2 3 1 -0.0000000163 -0.0000000005
2 2 1 2 -5.2667180957 0.0000000124
2 2 2 2 11.0467855275 0.0000000000
2 2 3 2 0.0000000097 0.0000000011
3 2 1 1 0.0000000189 0.0000000026
3 2 2 1 -0.0000000000 -0.0000000003
3 2 3 1 -12.7917761327 -0.0000000122
3 2 1 2 -0.0000000292 -0.0000000063
3 2 2 2 0.0000000014 -0.0000000021
3 2 3 2 40.3651460451 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 0.2705589474 0.0000000000
1 1 2 1 0.0311185161 0.0000000073
1 1 3 1 0.0000000067 0.0000000602
1 1 1 2 0.0239661218 -0.0000001708
1 1 2 2 0.0785083912 -0.0000001596
1 1 3 2 -0.0000000406 -0.0000000009
2 1 1 1 0.0311266606 0.0000000002
2 1 2 1 0.2346310840 0.0000000044
2 1 3 1 0.0000000039 0.0000000347
2 1 1 2 0.0777819639 -0.0000000987
2 1 2 2 -0.0671060843 -0.0000000920
2 1 3 2 -0.0000000233 -0.0000000005
3 1 1 1 -0.0000000001 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.4345412715 0.0000000000
3 1 1 2 0.0000000001 -0.0000000000
3 1 2 2 0.0000000001 -0.0000000000
3 1 3 2 -0.1573660850 -0.0000000001
1 2 1 1 0.0235011473 0.0000003176
1 2 2 1 0.0804980576 0.0000001855
1 2 3 1 -0.0000003714 -0.0000000962
1 2 1 2 0.6169874518 0.0000000000
1 2 2 2 0.1511024771 -0.0000001293
1 2 3 2 0.0000000506 -0.0000000041
2 2 1 1 0.0802889895 0.0000001822
2 2 2 1 -0.0695707078 0.0000001064
2 2 3 1 -0.0000002148 -0.0000000555
2 2 1 2 0.1606343983 0.0000000005
2 2 2 2 0.4480123261 -0.0000000744
2 2 3 2 0.0000000294 -0.0000000024
3 2 1 1 0.0000000004 0.0000000001
3 2 2 1 0.0000000002 0.0000000000
3 2 3 1 -0.1631628295 -0.0000000002
3 2 1 2 -0.0000000006 -0.0000000001
3 2 2 2 -0.0000000003 -0.0000000001
3 2 3 2 0.5148691919 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.154544E-03 1.540525E-03 1.739516E-03 1.801977E-03 2.114380E-03
2.376050E-03
Phonon frequencies in cm-1 :
- 2.533930E+02 3.381062E+02 3.817797E+02 3.954883E+02 4.640528E+02
- 5.214828E+02
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 1.95145
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.431E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.350E-02; max= 14.312E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.93966733E+00 eigvalue= 1.04656463E+00 local= -4.39169347E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.52577534E+01 Hartree= 1.03110012E+00 xc= -5.36775062E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.43454611E-01 enl0= -1.79829368E-01 enl1= -1.38686917E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.83960964E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 1.68715256E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285246E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.2475941112E+01 Ha. Also 2DEtotal= 0.673737840157E+02 eV
(2DErelax= -8.8396096413E+00 Ha. 2DEnonrelax= 1.1315550753E+01 Ha)
( non-var. 2DEtotal : 2.9932394757E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.431E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.350E-02; max= 14.312E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.93966731E+00 eigvalue= 1.04656463E+00 local= -4.39169346E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.52577536E+01 Hartree= 1.03110017E+00 xc= -5.36775074E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.43454599E-01 enl0= -1.79829367E-01 enl1= -1.38686917E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.83960985E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 1.68715256E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.01285246E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.2475940905E+01 Ha. Also 2DEtotal= 0.673737783820E+02 eV
(2DErelax= -8.8396098483E+00 Ha. 2DEnonrelax= 1.1315550753E+01 Ha)
( non-var. 2DEtotal : 2.9932393732E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 4.581E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.176E-01; max= 45.813E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.38568407E+01 eigvalue= 3.40457934E+00 local= -4.01610963E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.41154879E+02 Hartree= 9.01710109E+01 xc= -1.03007784E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.01518473E+01 enl0= -6.24074346E-01 enl1= -1.29532038E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.31464767E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965461E+01 fr.nonlo= 7.74103793E-01 Ewald= 1.40242993E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.04547509E+00 frxc 2 = 1.12327287E+00
Resulting in :
2DEtotal= 0.3272667360E+02 Ha. Also 2DEtotal= 0.890538077879E+03 eV
(2DErelax= -1.3146476733E+02 Ha. 2DEnonrelax= 1.6419144094E+02 Ha)
( non-var. 2DEtotal : 3.7137399340E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.900E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.084E-01; max= 78.999E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.85827615E+01 eigvalue= 2.29970570E+00 local= -3.95808888E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.88644493E+01 Hartree= 2.39626675E+01 xc= -1.72935285E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.04990173E+01 enl0= 2.63257032E-01 enl1= -6.02141553E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.47228130E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 1.67702897E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2468634272E+02 Ha. Also 2DEtotal= -0.671749547948E+03 eV
(2DErelax= -5.4722813000E+01 Ha. 2DEnonrelax= 3.0036470276E+01 Ha)
( non-var. 2DEtotal : -2.4502832009E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.460E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.084E-01; max= 74.596E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.85827615E+01 eigvalue= 2.29970570E+00 local= -3.95808890E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.88644491E+01 Hartree= 2.39626675E+01 xc= -1.72935285E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.04990172E+01 enl0= 2.63257034E-01 enl1= -6.02141553E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.47228128E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 1.67702897E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2468634256E+02 Ha. Also 2DEtotal= -0.671749543459E+03 eV
(2DErelax= -5.4722812835E+01 Ha. 2DEnonrelax= 3.0036470276E+01 Ha)
( non-var. 2DEtotal : -2.4502831929E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.783E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.782E-01; max= 17.827E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.74389852E+01 eigvalue= 8.14438623E+00 local= -2.61157984E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.59978859E+02 Hartree= 1.40657527E+02 xc= -8.26657546E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.50791200E+00 enl0= 4.32386535E-01 enl1= -8.44508592E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.23630895E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159248E+01 fr.nonlo= 4.60173174E+01 Ewald= 1.77481739E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.5148408636E+02 Ha. Also 2DEtotal= 0.140095323664E+04 eV
(2DErelax= -2.2363089467E+02 Ha. 2DEnonrelax= 2.7511498103E+02 Ha)
( non-var. 2DEtotal : 5.2900122055E+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 1 1 2.9926529666 0.0000000000
1 1 2 1 -1.4963264828 0.0000000010
1 1 3 1 -0.0000000039 -0.0000000008
1 1 1 2 0.0000000029 0.0000000020
1 1 2 2 -0.0000000457 -0.0000000143
1 1 3 2 -0.0000000040 -0.0000000004
2 1 1 1 -1.4963265334 0.0000000010
2 1 2 1 2.9926528642 0.0000000000
2 1 3 1 -0.0000000018 -0.0000000008
2 1 1 2 0.0000000492 0.0000000140
2 1 2 2 -0.0000000074 -0.0000000021
2 1 3 2 0.0000000019 0.0000000004
3 1 1 1 0.0000010399 0.0000010354
3 1 2 1 0.0000033385 0.0000010371
3 1 3 1 37.1371470264 0.0000000000
3 1 1 2 0.0000192629 -0.0000070891
3 1 2 2 -0.0000020531 0.0000071174
3 1 3 2 -0.0000002108 -0.0029779493
1 2 1 1 -0.0000000015 -0.0000000012
1 2 2 1 -0.0000000146 0.0000000192
1 2 3 1 0.0000000004 -0.0000000006
1 2 1 2 -24.4958563758 0.0000000000
1 2 2 2 12.2479281456 0.0000000125
1 2 3 2 0.0000000002 0.0000000044
2 2 1 1 0.0000000133 -0.0000000191
2 2 2 1 -0.0000000005 0.0000000012
2 2 3 1 -0.0000000012 0.0000000006
2 2 1 2 12.2479281988 0.0000000124
2 2 2 2 -24.4958562949 0.0000000000
2 2 3 2 -0.0000000018 0.0000000044
3 2 1 1 0.0000000998 0.0000000709
3 2 2 1 -0.0000001044 -0.0000000707
3 2 3 1 -0.0000000399 0.0018158697
3 2 1 2 -0.0000008158 -0.0000012747
3 2 2 2 -0.0000013273 -0.0000012817
3 2 3 2 52.8980967863 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 0.0962451981 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000001 -0.0000000000
1 1 1 2 0.0000000001 0.0000000001
1 1 2 2 -0.0000000016 -0.0000000005
1 1 3 2 -0.0000000001 -0.0000000000
2 1 1 1 -0.0000000019 0.0000000000
2 1 2 1 0.0962451926 0.0000000000
2 1 3 1 -0.0000000001 -0.0000000000
2 1 1 2 0.0000000019 0.0000000006
2 1 2 2 -0.0000000002 -0.0000000001
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000211 0.0000000210
3 1 2 1 0.0000000902 0.0000000364
3 1 3 1 0.4736951244 0.0000000000
3 1 1 2 0.0000003901 -0.0000001436
3 1 2 2 0.0000001772 0.0000000836
3 1 3 2 -0.0000000027 -0.0000379846
1 2 1 1 -0.0000000000 -0.0000000000
1 2 2 1 -0.0000000006 0.0000000007
1 2 3 1 0.0000000000 -0.0000000000
1 2 1 2 -0.7877988446 0.0000000000
1 2 2 2 -0.0000000016 0.0000000005
1 2 3 2 0.0000000000 0.0000000001
2 2 1 1 0.0000000005 -0.0000000007
2 2 2 1 -0.0000000001 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000004 0.0000000005
2 2 2 2 -0.7877988419 0.0000000005
2 2 3 2 -0.0000000000 0.0000000002
3 2 1 1 0.0000000020 0.0000000014
3 2 2 1 -0.0000000013 -0.0000000008
3 2 3 1 -0.0000000005 0.0000231619
3 2 1 2 -0.0000000165 -0.0000000258
3 2 2 2 -0.0000000406 -0.0000000449
3 2 3 2 0.6747306281 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
Phonon energies in Hartree :
-2.156775E-03 -2.156775E-03 1.050104E-03 1.050104E-03 1.996009E-03
2.329659E-03
Phonon frequencies in cm-1 :
- -4.733574E+02 -4.733574E+02 2.304712E+02 2.304712E+02 4.380732E+02
- 5.113010E+02
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
mkfilename : get1den/=0, take file _DEN from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 1.97837
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 3.583E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.100E-02; max= 35.831E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.06673420E+01 eigvalue= 1.13575878E+00 local= -1.70731769E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.01277732E+01 Hartree= 1.00336410E+01 xc= -1.74399611E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.19670763E+00 enl0= 9.51744488E-03 enl1= -2.76288063E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.22990007E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 2.66411205E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.12796121E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.1385540925E+02 Ha. Also 2DEtotal= 0.377024859658E+03 eV
(2DErelax= -2.2299000730E+01 Ha. 2DEnonrelax= 3.6154409980E+01 Ha)
( non-var. 2DEtotal : 1.4709083084E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.694E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.413E-02; max= 16.944E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.62424572E+00 eigvalue= 9.71184376E-01 local= -6.06513324E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.54374899E+01 Hartree= 1.03978476E+00 xc= -6.18034594E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.82775322E-01 enl0= -1.04234892E-01 enl1= -1.58666518E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.93494770E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.00430602E+01 fr.nonlo= 6.55188949E-01 Ewald= 5.75238295E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.05175498E+00 frxc 2 = 9.43001555E-01
Resulting in :
2DEtotal= 0.6406930933E+01 Ha. Also 2DEtotal= 0.174341456973E+03 eV
(2DErelax= -8.9349477021E+00 Ha. 2DEnonrelax= 1.5341878635E+01 Ha)
( non-var. 2DEtotal : 6.8298010993E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 3.513E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.058E-01; max= 35.133E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.11829160E+01 eigvalue= 2.75277926E+00 local= -4.43228206E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.27730382E+01 Hartree= 1.33217570E+01 xc= -3.14025718E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.00908492E+00 enl0= -6.46721543E-01 enl1= -4.45316441E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01898724E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.70965461E+01 fr.nonlo= 7.74103793E-01 Ewald= 4.95196653E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.01719126E+00 frxc 2 = 1.12327287E+00
Resulting in :
2DEtotal= 0.3330652451E+02 Ha. Also 2DEtotal= 0.906316623484E+03 eV
(2DErelax= -4.0189872350E+01 Ha. 2DEnonrelax= 7.3496396860E+01 Ha)
( non-var. 2DEtotal : 3.4883295534E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.317E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.037E-01; max= 13.169E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.93119989E+01 eigvalue= 2.72109790E+00 local= -5.81438312E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.24681745E+01 Hartree= 2.93600929E+01 xc= -6.32934543E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.05129164E+00 enl0= 2.81829001E-01 enl1= -3.46065672E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.34921599E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 4.06676039E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1553488537E+02 Ha. Also 2DEtotal= 0.422725729063E+03 eV
(2DErelax= -5.3492159869E+01 Ha. 2DEnonrelax= 6.9027045241E+01 Ha)
( non-var. 2DEtotal : 1.5489674398E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 2 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 9.401E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.464E-01; max= 94.006E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.25646996E+01 eigvalue= 2.49638565E+00 local= -4.18579207E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18204044E+01 Hartree= 8.23911568E+00 xc= -6.22077557E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.68207732E+00 enl0= 6.21178221E-01 enl1= -2.89157171E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.05392326E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.45242480E+01 fr.nonlo= 1.38351933E+01 Ewald= 8.02895146E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.5849160178E+01 Ha. Also 2DEtotal= 0.159163742875E+03 eV
(2DErelax= -3.0539232589E+01 Ha. 2DEnonrelax= 3.6388392767E+01 Ha)
( non-var. 2DEtotal : 6.0203320357E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000
Perturbation : displacement of atom 2 along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 2.190E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.931E-01; max= 21.896E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.23935867E+01 eigvalue= 5.37554468E+00 local= -1.34940277E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.79419841E+01 Hartree= 2.08741905E+01 xc= -5.51317892E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01214820E+00 enl0= 2.28437982E-01 enl1= -7.52996184E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.63649010E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.16159248E+01 fr.nonlo= 4.60173174E+01 Ewald= 3.57265389E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4699488014E+02 Ha. Also 2DEtotal= 0.127879572291E+04 eV
(2DErelax= -8.6364901032E+01 Ha. 2DEnonrelax= 1.3335978117E+02 Ha)
( non-var. 2DEtotal : 4.6738979931E+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 1 1 14.7090830838 0.0000000000
1 1 2 1 -3.4149008949 0.0000002725
1 1 3 1 -0.0000000777 -0.0000000029
1 1 1 2 0.0000001463 -0.0000000053
1 1 2 2 0.0000000043 -0.0000000024
1 1 3 2 -9.8539433252 0.0000000032
2 1 1 1 -3.3778087830 0.0000000003
2 1 2 1 6.8298010993 0.0000000000
2 1 3 1 0.0000000055 -0.0000000002
2 1 1 2 0.0000000162 -0.0000000013
2 1 2 2 -0.0000000063 0.0000000003
2 1 3 2 -0.0000000070 -0.0000000002
3 1 1 1 0.0000003510 0.0000001091
3 1 2 1 0.0000069470 0.0000112801
3 1 3 1 34.8832955338 0.0000000000
3 1 1 2 -9.4863892263 0.0000009114
3 1 2 2 -0.0000002018 0.0000004705
3 1 3 2 -0.0000002158 -0.0000000195
1 2 1 1 -0.0000002222 -0.0000000795
1 2 2 1 -0.0000049060 -0.0000090260
1 2 3 1 -10.1699568627 -0.0000017727
1 2 1 2 15.4896743985 0.0000000000
1 2 2 2 -3.0101658426 -0.0000003537
1 2 3 2 0.0000000323 -0.0000000018
2 2 1 1 0.0000000099 0.0000000010
2 2 2 1 -0.0000000172 0.0000000677
2 2 3 1 -0.0000000137 -0.0000000009
2 2 1 2 -2.8155698778 0.0000000025
2 2 2 2 6.0203320357 0.0000000000
2 2 3 2 -0.0000000008 0.0000000058
3 2 1 1 -10.2147671801 -0.0000000012
3 2 2 1 0.0000002151 -0.0000003217
3 2 3 1 -0.0000000799 -0.0000000043
3 2 1 2 -0.0000001369 0.0000000033
3 2 2 2 -0.0000000074 0.0000000011
3 2 3 2 46.7389799311 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 0.4730513799 0.0000000000
1 1 2 1 0.1463014702 0.0000000101
1 1 3 1 -0.0000000016 -0.0000000001
1 1 1 2 0.0000000047 -0.0000000002
1 1 2 2 0.0000000029 -0.0000000002
1 1 3 2 -0.1995798102 0.0000000001
2 1 1 1 0.1476789132 0.0000000000
2 1 2 1 0.3049122309 0.0000000058
2 1 3 1 -0.0000000008 -0.0000000000
2 1 1 2 0.0000000033 -0.0000000001
2 1 2 2 0.0000000017 -0.0000000001
2 1 3 2 -0.1152274573 0.0000000000
3 1 1 1 0.0000000071 0.0000000022
3 1 2 1 0.0000001666 0.0000002651
3 1 3 1 0.4449465923 0.0000000000
3 1 1 2 -0.1921354425 0.0000000185
3 1 2 2 -0.1109294542 0.0000000217
3 1 3 2 -0.0000000028 -0.0000000002
1 2 1 1 -0.0000000071 -0.0000000026
1 2 2 1 -0.0000001863 -0.0000003367
1 2 3 1 -0.2059802856 -0.0000000359
1 2 1 2 0.4981555822 0.0000000000
1 2 2 2 0.1758255238 -0.0000000131
1 2 3 2 0.0000000007 -0.0000000000
2 2 1 1 -0.0000000038 -0.0000000014
2 2 2 1 -0.0000001081 -0.0000001914
2 2 3 1 -0.1189227736 -0.0000000208
2 2 1 2 0.1830519890 0.0000000001
2 2 2 2 0.2993019718 -0.0000000075
2 2 3 2 0.0000000004 0.0000000001
3 2 1 1 -0.2068878648 -0.0000000000
3 2 2 1 -0.1194467594 -0.0000000075
3 2 3 1 -0.0000000010 -0.0000000001
3 2 1 2 -0.0000000028 0.0000000001
3 2 2 2 -0.0000000018 0.0000000001
3 2 3 2 0.5961692991 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon energies in Hartree :
1.069084E-03 1.513950E-03 1.586268E-03 1.597397E-03 2.524213E-03
2.713979E-03
Phonon frequencies in cm-1 :
- 2.346368E+02 3.322737E+02 3.481456E+02 3.505881E+02 5.540007E+02
- 5.956496E+02
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 35, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
mkfilename : get1den/=0, take file _DEN from output of DATASET 6.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.12886
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/41nb.pspfhi
- Niobium, fhi98PP : TM-type, LDA, l=0 local
- 41.00000 5.00000 10122 znucl, zion, pspdat
6 7 2 0 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 80.47945735
--- l ekb(1:nproj) -->
1 0.532418
2 -3.945072
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= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: -3, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -9.5427085220929 -9.543E+00 1.406E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.406E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.438E-02; max= 14.056E-01
dfpt_looppert : ek2= 3.0471490002E+01
f-sum rule ratio= 6.1030622715E-01
prteigrs : about to open file t72t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.66523302E+00 eigvalue= 3.93102259E-01 local= -1.56182963E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.85969401E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.48326694E+00 enl0= -4.37064060E-01 enl1= -4.88476945E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.54270852E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.9542708522E+01 Ha. Also 2DEtotal= -0.259670304659E+03 eV
( non-var. 2DEtotal : -9.5427085221E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k 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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: -3, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -9.5427085101510 -9.543E+00 1.825E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.825E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.438E-02; max= 18.252E-01
dfpt_looppert : ek2= 3.0471490002E+01
f-sum rule ratio= 6.1030622645E-01
prteigrs : about to open file t72t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.66523310E+00 eigvalue= 3.93102256E-01 local= -1.56182968E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.85969401E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.48326690E+00 enl0= -4.37064060E-01 enl1= -4.88476943E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.54270851E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.9542708510E+01 Ha. Also 2DEtotal= -0.259670304334E+03 eV
( non-var. 2DEtotal : -9.5427085102E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
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 9.000000E+00 and 9.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: -3, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -4.1273519655380 -4.127E+00 4.085E-01 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.085E-01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.077E-03; max= 40.853E-02
dfpt_looppert : ek2= 9.0640568238E+00
f-sum rule ratio= 9.1545688254E-01
prteigrs : about to open file t72t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.32119925E+00 eigvalue= 1.17865566E-01 local= -1.37849062E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -8.29775320E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.15847976E+00 enl0= -9.17019910E-02 enl1= 4.30492720E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.12735197E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4127351966E+01 Ha. Also 2DEtotal= -0.112310958660E+03 eV
( non-var. 2DEtotal : -4.1273519655E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.5762038729E+00 5.5762038729E+00 8.8543117956E+00 Bohr
amu 4.78800000E+01 9.29063800E+01
ecut 2.00000000E+00 Hartree
etotal1 -7.7873915388E+00
etotal2 3.8740346297E+01
etotal3 3.5963624610E+01
etotal4 4.6629802763E+01
etotal5 4.2055036777E+01
etotal6 -4.5422839368E+00
etotal7 -7.7873915388E+00
etotal12 -4.1273519655E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 7
getwfk9 7
getwfk10 7
getwfk11 7
getwfk12 7
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 0
get1den6 0
get1den7 0
get1den8 2
get1den9 3
get1den10 4
get1den11 5
get1den12 6
iscf1 7
iscf2 7
iscf3 7
iscf4 7
iscf5 7
iscf6 -3
iscf7 7
iscf8 -2
iscf9 -2
iscf10 -2
iscf11 -2
iscf12 -3
istwfk1 2 3 0 0 4 5
istwfk2 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk3 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk4 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk5 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk6 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk7 2 3 6 7 0 0 0 0 4 5
8 9 0 0 0 0
istwfk8 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk9 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk10 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk11 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
istwfk12 1 1 1 1 0 0 0 0 1 1
1 1 0 0 0 0
jdtset 1 2 3 4 5 6 7 8 9 10
11 12
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 3
kptopt8 3
kptopt9 3
kptopt10 3
kptopt11 3
kptopt12 3
kptrlatt 2 0 0 0 2 0 0 0 4
kptrlen 1.11524077E+01
P mkmem1 6
P mkmem2 16
P mkmem3 16
P mkmem4 16
P mkmem5 16
P mkmem6 16
P mkmem7 16
P mkmem8 16
P mkmem9 16
P mkmem10 16
P mkmem11 16
P mkmem12 16
P mkqmem1 6
P mkqmem2 16
P mkqmem3 16
P mkqmem4 16
P mkqmem5 16
P mkqmem6 16
P mkqmem7 16
P mkqmem8 16
P mkqmem9 16
P mkqmem10 16
P mkqmem11 16
P mkqmem12 16
P mk1mem1 6
P mk1mem2 16
P mk1mem3 16
P mk1mem4 16
P mk1mem5 16
P mk1mem6 16
P mk1mem7 16
P mk1mem8 16
P mk1mem9 16
P mk1mem10 16
P mk1mem11 16
P mk1mem12 16
natom 2
nband1 8
nband2 8
nband3 8
nband4 8
nband5 8
nband6 8
nband7 8
nband8 8
nband9 8
nband10 8
nband11 8
nband12 8
nbdbuf 2
ndtset 12
ngfft 8 8 12
nkpt1 6
nkpt2 16
nkpt3 16
nkpt4 16
nkpt5 16
nkpt6 16
nkpt7 16
nkpt8 16
nkpt9 16
nkpt10 16
nkpt11 16
nkpt12 16
nline1 8
nline2 8
nline3 8
nline4 8
nline5 8
nline6 8
nline7 1
nline8 1
nline9 1
nline10 1
nline11 1
nline12 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 0
nqpt8 1
nqpt9 1
nqpt10 1
nqpt11 1
nqpt12 1
nstep1 100
nstep2 100
nstep3 100
nstep4 100
nstep5 100
nstep6 100
nstep7 1
nstep8 1
nstep9 1
nstep10 1
nstep11 1
nstep12 1
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.561602
0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.438398 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.561602
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.561602
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.561602
0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.438398 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.438398 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.438398 0.000000
0.000000 0.000000
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occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 0
optdriver8 1
optdriver9 1
optdriver10 1
optdriver11 1
optdriver12 1
prepgkk 1
prtgkk1 0
prtgkk2 0
prtgkk3 0
prtgkk4 0
prtgkk5 0
prtgkk6 0
prtgkk7 0
prtgkk8 1
prtgkk9 1
prtgkk10 1
prtgkk11 1
prtgkk12 1
prtnest 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
prtpot7 0
prtpot8 1
prtpot9 1
prtpot10 1
prtpot11 1
prtpot12 1
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf7 1
prtwf8 0
prtwf9 0
prtwf10 0
prtwf11 0
prtwf12 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt5 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt10 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 0
rfelfd5 0
rfelfd6 2
rfelfd7 0
rfelfd8 0
rfelfd9 0
rfelfd10 0
rfelfd11 0
rfelfd12 2
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 1
rfphon6 0
rfphon7 0
rfphon8 1
rfphon9 1
rfphon10 1
rfphon11 1
rfphon12 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
spgroup 187
strten1 -2.8028771264E-03 -2.8028771264E-03 -4.9670680321E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
strten7 -2.8028784334E-03 -2.8028784334E-03 -4.9670713883E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tolvrs5 1.00000000E-08
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolvrs11 0.00000000E+00
tolvrs12 0.00000000E+00
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 1.00000000E-14
tolwfr7 1.00000000E-14
tolwfr8 1.00000000E-14
tolwfr9 1.00000000E-14
tolwfr10 1.00000000E-14
tolwfr11 1.00000000E-14
tolwfr12 1.00000000E-14
tsmear 1.00000000E-03 Hartree
typat 1 2
wtk1 0.06250 0.18750 0.12500 0.37500 0.06250 0.18750
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk6 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk7 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk8 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk9 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk10 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk11 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk12 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9505276790E-16 1.7036451743E+00 2.3427500000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4654153936E-16 3.2194228071E+00 4.4271558978E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
znucl 22.00000 41.00000
================================================================================
- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [5] 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
-
- [6] 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
-
- Proc. 0 individual time (sec): cpu= 8.1 wall= 8.2
================================================================================
Calculation completed.
.Delivered 497 WARNINGs and 20 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.1 wall= 8.2
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