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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t47-t48-t49/t47.abi
- output file -> t47.abo
- root for input files -> t47i
- root for output files -> t47o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 4.647 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.192 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 6
mpw = 74 nfft = 1728 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 4.204 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.408 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 32
mpw = 74 nfft = 1728 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 6.584 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.170 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 4 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7
xclevel = 2
- mband = 30 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 74
nfft = 1728 nkpt = 32
================================================================================
P This job should need less than 9.621 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.170 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 5 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7
xclevel = 2
- mband = 30 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 74
nfft = 1728 nkpt = 32
================================================================================
P This job should need less than 9.621 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.170 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 6 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 7
xclevel = 2
- mband = 30 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 74
nfft = 1728 nkpt = 32
================================================================================
P This job should need less than 9.621 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.170 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
ecut 7.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 0
getden5 0
getden6 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 3
getwfk5 3
getwfk6 3
iscf1 17
iscf2 -2
iscf3 -2
iscf4 -3
iscf5 -3
iscf6 -3
ixc 11
jdtset 1 2 3 4 5 6
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt5 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt6 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptopt4 2
kptopt5 2
kptopt6 2
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.87754308E+01
P mkmem1 6
P mkmem2 6
P mkmem3 32
P mkmem4 32
P mkmem5 32
P mkmem6 32
P mkqmem1 6
P mkqmem2 6
P mkqmem3 32
P mkqmem4 32
P mkqmem5 32
P mkqmem6 32
P mk1mem1 6
P mk1mem2 6
P mk1mem3 32
P mk1mem4 32
P mk1mem5 32
P mk1mem6 32
natom 1
nband1 14
nband2 30
nband3 30
nband4 30
nband5 30
nband6 30
nbdbuf 2
ndtset 6
ngfft 12 12 12
ngfftdg 16 16 16
nkpt1 6
nkpt2 6
nkpt3 32
nkpt4 32
nkpt5 32
nkpt6 32
nline1 4
nline2 4
nline3 4
nline4 0
nline5 0
nline6 0
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 1
nqpt6 1
nspden 2
nsppol 2
nstep1 20
nstep2 20
nstep3 20
nstep4 1
nstep5 1
nstep6 1
nsym 48
ntypat 1
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 1
optdriver6 1
pawecutdg 1.20000000E+01 Hartree
pawxcdev 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 1
prtpot6 1
prtwf1 1
prtwf2 1
prtwf3 1
prtwf4 3
prtwf5 3
prtwf6 3
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 1 1
rfdir4 1 0 0
rfdir5 0 1 0
rfdir6 0 0 1
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 2
rfelfd5 2
rfelfd6 2
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 229
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-09
tolvrs5 1.00000000E-09
tolvrs6 1.00000000E-09
tolwfr1 1.00000000E-12
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tsmear 8.00000000E-03 Hartree
typat 1
useylm 1
wtk1 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375
wtk2 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk6 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
znucl 26.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 6, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 74, }
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 26.00000 16.00000 20070813 znucl, zion, pspdat
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.02984247
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.80402498E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 70.438 70.409
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -126.11560583281 -1.26E+02 8.03E+00 1.40E+02 1.546
ETOT 2 -124.66862561240 1.45E+00 8.32E-04 1.99E+00 1.883
ETOT 3 -124.34554426756 3.23E-01 1.69E-01 2.40E+01 2.188
ETOT 4 -124.22671520836 1.19E-01 4.95E-03 1.06E+01 2.245
ETOT 5 -124.15026697191 7.64E-02 7.02E-03 1.33E+00 2.302
ETOT 6 -124.14254124406 7.73E-03 2.94E-03 9.21E-02 2.220
ETOT 7 -124.14220850451 3.33E-04 3.52E-05 2.73E-02 2.180
ETOT 8 -124.14213027092 7.82E-05 2.67E-06 1.56E-02 2.163
ETOT 9 -124.14204832237 8.19E-05 2.60E-05 9.48E-04 2.117
ETOT 10 -124.14206269287 -1.44E-05 6.04E-06 4.02E-05 2.062
ETOT 11 -124.14206429803 -1.61E-06 2.94E-07 2.29E-04 2.065
ETOT 12 -124.14206129138 3.01E-06 2.04E-06 5.25E-05 2.045
ETOT 13 -124.14206350499 -2.21E-06 7.44E-07 8.13E-06 2.066
ETOT 14 -124.14206372177 -2.17E-07 2.03E-07 3.30E-06 2.055
ETOT 15 -124.14206389326 -1.71E-07 2.28E-08 7.59E-08 2.059
ETOT 16 -124.14206389234 9.24E-10 3.09E-10 3.50E-10 2.059
ETOT 17 -124.14206389143 9.05E-10 1.48E-11 1.47E-09 2.059
ETOT 18 -124.14206389119 2.47E-10 9.08E-12 3.06E-11 2.059
ETOT 19 -124.14206389117 1.94E-11 6.60E-13 1.23E-11 2.059
At SCF step 19 max residual= 6.60E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77962940E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77962940E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.77962940E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 1.943E-11, res2: 1.234E-11, residm: 6.598E-13, diffor: null, }
etotal : -1.24142064E+02
entropy : 0.00000000E+00
fermie : 2.47031780E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.77962940E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.77962940E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.77962940E-02, ]
pressure_GPa: -5.2358E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.02984 8.255236 6.097433 14.352670 2.157803
---------------------------------------------------------------------
Sum: 8.255236 6.097433 14.352670 2.157803
Total magnetization (from the atomic spheres): 2.157803
Total magnetization (exact up - dn): 2.059214
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.481592664803776
Compensation charge over fine fft grid = 9.481594135999153
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.56867 0.26899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26899 0.06123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25141 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.51423 0.25627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.25627 0.06204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18720 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00068 -0.01423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01423 0.60629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.06099 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00106 -0.00918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00918 0.66872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.42514 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.012E-14; max= 65.979E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t47o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.24703 Average Vxc (hartree)= -0.50287
Magnetization (Bohr magneton)= 2.05921342E+00
Total spin up = 9.02960671E+00 Total spin down = 6.97039329E+00
Eigenvalues (hartree) for nkpt= 6 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-3.03223 -1.76361 -1.76071 -1.76071 0.08098 0.14801 0.14801 0.21087
0.21087 0.24845 0.84715 0.84715 0.92560 1.29083
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.40118 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 6 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.94134 -1.67551 -1.67180 -1.67180 0.08716 0.20805 0.20805 0.30349
0.30349 0.31507 0.85646 0.85646 0.94628 1.27714
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.89339562453702E+00
hartree : 2.32887768457045E+01
xc : -1.17147910202269E+01
Ewald energy : -8.59449965935601E+01
psp_core : 7.29056874017293E+00
local_psp : -5.91898730184647E+01
spherical_terms : -7.76365987526552E+00
internal : -1.24140579297103E+02
'-kT*entropy' : -1.48272345667364E-03
total_energy : -1.24142062020559E+02
total_energy_eV : -3.37807730281337E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.48941390114382E+01
Ewald energy : -8.59449965935601E+01
psp_core : 7.29056874017293E+00
xc_dc : -1.97093345539882E+01
spherical_terms : -1.08826797488954E+01
internal : -1.24140581167709E+02
'-kT*entropy' : -1.48272345667364E-03
total_energy_dc : -1.24142063891166E+02
total_energy_dc_eV : -3.37807735371515E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77962940E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77962940E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.77962940E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.2358E+02 GPa]
- sigma(1 1)= 5.23584959E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.23584959E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.23584959E+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: 1, nkpt: 6, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 74, }
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t47o_DS1_WFK
================================================================================
prteigrs : about to open file t47o_DS2_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
5.00E-13 1.54E-13 1.81E-13 7.85E-13 8.65E-13 3.79E-13 4.44E-13 5.17E-13
6.06E-14 1.95E-13 8.00E-14 2.04E-14 9.69E-15 3.16E-14 7.67E-14 3.84E-13
9.36E-14 7.49E-14 8.41E-14 6.56E-13 1.03E-13 1.28E-13 2.93E-13 4.19E-13
2.74E-13 8.50E-13 5.38E-13 4.28E-13 3.89E-09 4.55E-13
-3.0322E+00 -1.7636E+00 -1.7607E+00 -1.7607E+00 8.0976E-02 1.4801E-01
1.4801E-01 2.1087E-01 2.1087E-01 2.4845E-01 8.4715E-01 8.4715E-01
9.2560E-01 1.2908E+00 1.4747E+00 1.4747E+00 1.5547E+00 1.5547E+00
1.6523E+00 2.0639E+00 2.0639E+00 2.2404E+00 2.2413E+00 2.2413E+00
2.6300E+00 2.6300E+00 2.6314E+00 3.0243E+00 3.1399E+00 3.2276E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
1.36E-13 3.32E-14 1.14E-13 1.17E-13 2.44E-13 6.13E-14 1.07E-13 7.62E-14
9.16E-15 2.13E-14 1.41E-14 1.67E-14 6.40E-13 4.90E-15 1.44E-13 1.69E-13
6.63E-14 8.99E-14 1.29E-14 1.09E-13 4.58E-13 4.36E-13 4.42E-13 1.13E-13
4.24E-13 5.63E-13 5.46E-13 7.57E-13 2.03E-08 9.96E-13
-2.9413E+00 -1.6755E+00 -1.6718E+00 -1.6718E+00 8.7157E-02 2.0805E-01
2.0805E-01 3.0349E-01 3.0349E-01 3.1507E-01 8.5646E-01 8.5646E-01
9.4628E-01 1.2771E+00 1.4755E+00 1.4755E+00 1.5670E+00 1.5670E+00
1.6594E+00 2.0707E+00 2.0707E+00 2.2480E+00 2.2480E+00 2.2567E+00
2.6386E+00 2.6386E+00 2.6465E+00 3.0497E+00 3.1499E+00 3.2406E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.863E-13, diffor: 0.000E+00, }
etotal : -1.24142064E+02
entropy : 0.00000000E+00
fermie : 2.47031780E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.02984 8.255236 6.097433 14.352670 2.157803
---------------------------------------------------------------------
Sum: 8.255236 6.097433 14.352670 2.157803
Total magnetization (from the atomic spheres): 2.157803
Total magnetization (exact up - dn): 2.059214
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 9.481592481208917
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.56867 0.26899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26899 0.06123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25141 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.51423 0.25627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.25627 0.06204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18720 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00068 -0.01423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01423 0.60629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.06099 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00106 -0.00918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00918 0.66872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.42514 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.344E-14; max= 98.628E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t47o_DS2_EIG
Eigenvalues (hartree) for nkpt= 6 k points, SPIN UP:
kpt# 1, nband= 30, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-3.03223 -1.76361 -1.76071 -1.76071 0.08098 0.14801 0.14801 0.21087
0.21087 0.24845 0.84715 0.84715 0.92560 1.29083 1.47470 1.47470
1.55475 1.55475 1.65230 2.06390 2.06390 2.24036 2.24125 2.24125
2.62995 2.62995 2.63139 3.02435 3.13992 3.22755
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 6 k points, SPIN DOWN:
kpt# 1, nband= 30, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.94134 -1.67551 -1.67180 -1.67180 0.08716 0.20805 0.20805 0.30349
0.30349 0.31507 0.85646 0.85646 0.94628 1.27714 1.47548 1.47548
1.56703 1.56703 1.65936 2.07072 2.07072 2.24802 2.24802 2.25669
2.63859 2.63859 2.64651 3.04968 3.14987 3.24056
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 32, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 74, }
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t47o_DS2_WFK
================================================================================
prteigrs : about to open file t47o_DS3_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
5.00E-13 1.54E-13 1.81E-13 7.85E-13 8.65E-13 3.79E-13 4.44E-13 5.17E-13
6.06E-14 1.95E-13 8.00E-14 2.04E-14 9.69E-15 3.16E-14 7.67E-14 3.84E-13
9.36E-14 7.49E-14 8.41E-14 6.56E-13 1.03E-13 1.28E-13 2.93E-13 4.19E-13
2.74E-13 8.50E-13 5.38E-13 4.28E-13 1.16E-09 4.55E-13
-3.0322E+00 -1.7636E+00 -1.7607E+00 -1.7607E+00 8.0976E-02 1.4801E-01
1.4801E-01 2.1087E-01 2.1087E-01 2.4845E-01 8.4715E-01 8.4715E-01
9.2560E-01 1.2908E+00 1.4747E+00 1.4747E+00 1.5547E+00 1.5547E+00
1.6523E+00 2.0639E+00 2.0639E+00 2.2404E+00 2.2413E+00 2.2413E+00
2.6300E+00 2.6300E+00 2.6314E+00 3.0243E+00 3.1399E+00 3.2276E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
1.36E-13 3.32E-14 1.14E-13 1.17E-13 2.44E-13 6.13E-14 1.07E-13 7.62E-14
9.16E-15 2.13E-14 1.41E-14 1.67E-14 6.40E-13 4.90E-15 1.44E-13 1.69E-13
6.63E-14 8.99E-14 1.29E-14 1.09E-13 4.58E-13 4.36E-13 4.42E-13 1.13E-13
4.24E-13 5.63E-13 5.46E-13 7.57E-13 2.18E-09 9.96E-13
-2.9413E+00 -1.6755E+00 -1.6718E+00 -1.6718E+00 8.7157E-02 2.0805E-01
2.0805E-01 3.0349E-01 3.0349E-01 3.1507E-01 8.5646E-01 8.5646E-01
9.4628E-01 1.2771E+00 1.4755E+00 1.4755E+00 1.5670E+00 1.5670E+00
1.6594E+00 2.0707E+00 2.0707E+00 2.2480E+00 2.2480E+00 2.2567E+00
2.6386E+00 2.6386E+00 2.6465E+00 3.0497E+00 3.1499E+00 3.2406E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.865E-13, diffor: 0.000E+00, }
etotal : -1.24142064E+02
entropy : 0.00000000E+00
fermie : 2.47031780E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.02984 8.255236 6.097433 14.352670 2.157803
---------------------------------------------------------------------
Sum: 8.255236 6.097433 14.352670 2.157803
Total magnetization (from the atomic spheres): 2.157803
Total magnetization (exact up - dn): 2.059214
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 9.481592481208917
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.56867 0.26899 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26899 0.06123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.84813 0.00000 0.00000 0.08291 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08291 0.00000 0.00000 0.01636 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25141 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24414 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.51423 0.25627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.25627 0.06204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.77827 0.00000 0.00000 0.07452 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07452 0.00000 0.00000 0.01694 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18720 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19624 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00068 -0.01423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01423 0.60629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.01437 0.00000 0.00000 0.10915 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.10915 0.00000 0.00000 0.68301 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.06099 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.05026 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00106 -0.00918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00918 0.66872 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.01519 0.00000 0.00000 0.12563 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.12563 0.00000 0.00000 0.93635 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.42514 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72332 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.699E-14; max= 98.646E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t47o_DS3_EIG
Eigenvalues (hartree) for nkpt= 32 k points, SPIN UP:
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-3.03223 -1.76361 -1.76071 -1.76071 0.08098 0.14801 0.14801 0.21087
0.21087 0.24845 0.84715 0.84715 0.92560 1.29083 1.47470 1.47470
1.55475 1.55475 1.65230 2.06390 2.06390 2.24036 2.24125 2.24125
2.62995 2.62995 2.63139 3.02435 3.13992 3.22755
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 32 k points, SPIN DOWN:
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.94134 -1.67551 -1.67180 -1.67180 0.08716 0.20805 0.20805 0.30349
0.30349 0.31507 0.85646 0.85646 0.94628 1.27714 1.47548 1.47548
1.56703 1.56703 1.65936 2.07072 2.07072 2.24802 2.24802 2.25669
2.63859 2.63859 2.64651 3.04968 3.14987 3.24056
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 32, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 74, }
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
================================================================================
--------------------------------------------------------------------------------
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 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -49.359961878562 -4.936E+01 0.000E+00 0.000E+00
At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-09 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
dfpt_looppert : ek2= 8.6008453271E+01
f-sum rule ratio= 4.1506609081E-01
prteigrs : about to open file t47t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.00797 0.01346 -0.00949 -0.00949 0.49314 -0.07291 -0.07291 0.00161
0.00161 0.48308 -0.92354 -0.92354 -1.21521 0.66687 0.38517 0.38517
0.97654 0.97654 -0.00290 1.50637 1.50637 -0.08806 -0.54865 -0.54865
-2.16191 -2.16191 1.42941 -0.99202 -1.10329 0.39084
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.00846 0.01017 -0.01020 -0.01020 0.55345 -0.10491 -0.10491 0.00770
0.00770 0.44207 -0.88230 -0.88230 -1.22486 0.66841 0.37570 0.37570
0.98608 0.98608 -0.03603 1.49145 1.49145 -0.55940 -0.55940 -0.04278
-2.18902 -2.18902 1.44186 -1.06430 -1.10500 0.15308
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.67679955E+00 eigvalue= 6.46509954E+00 local= -1.92767262E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.56991925E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66644541E+01 enl0= -5.94603348E+00 enl1= -4.25934165E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.93599619E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.02136572E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4935996188E+02 Ha. Also 2DEtotal= -0.134315286999E+04 eV
( non-var. 2DEtotal : -4.9359961696E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 32, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 74, }
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 2 ipert= 2
================================================================================
--------------------------------------------------------------------------------
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 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -49.362038555594 -4.936E+01 0.000E+00 0.000E+00
At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-09 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
dfpt_looppert : ek2= 8.6008453271E+01
f-sum rule ratio= 4.1511630655E-01
prteigrs : about to open file t47t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.00797 0.01346 -0.00949 -0.00949 0.49314 -0.07291 -0.07291 0.00161
0.00161 0.48308 -0.92354 -0.92354 -1.21521 0.66687 0.38517 0.38517
0.97654 0.97654 -0.00290 1.50637 1.50637 -0.08806 -0.54865 -0.54865
-2.16191 -2.16191 1.42941 -0.99202 -1.10308 0.19658
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.00846 0.01017 -0.01020 -0.01020 0.55345 -0.10491 -0.10491 0.00770
0.00770 0.44207 -0.88230 -0.88230 -1.22486 0.66841 0.37570 0.37570
0.98608 0.98608 -0.03603 1.49145 1.49145 -0.55940 -0.55940 -0.04278
-2.18902 -2.18902 1.44186 -1.06430 -1.10465 0.21580
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.67685780E+00 eigvalue= 6.46507953E+00 local= -1.92774880E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.57035115E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66665395E+01 enl0= -5.94600427E+00 enl1= -4.25932508E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.93620386E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.02136572E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4936203856E+02 Ha. Also 2DEtotal= -0.134320937925E+04 eV
( non-var. 2DEtotal : -4.9362038373E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 32, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 74, }
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
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 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -49.363227569127 -4.936E+01 0.000E+00 0.000E+00
At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-09 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
dfpt_looppert : ek2= 8.6008453271E+01
f-sum rule ratio= 4.1515275268E-01
prteigrs : about to open file t47t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.00797 0.01346 -0.00949 -0.00949 0.49314 -0.07291 -0.07291 0.00161
0.00161 0.48308 -0.92354 -0.92354 -1.21521 0.66687 0.38517 0.38517
0.97654 0.97654 -0.00290 1.50637 1.50637 -0.08806 -0.54865 -0.54865
-2.16191 -2.16191 1.42941 -0.99202 -1.10312 -0.00081
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.00846 0.01017 -0.01020 -0.01020 0.55345 -0.10491 -0.10491 0.00770
0.00770 0.44207 -0.88230 -0.88230 -1.22486 0.66841 0.37570 0.37570
0.98608 0.98608 -0.03603 1.49145 1.49145 -0.55940 -0.55940 -0.04278
-2.18902 -2.18902 1.44186 -1.06430 -1.10509 0.20363
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.67736878E+00 eigvalue= 6.46536514E+00 local= -1.92788475E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.57066461E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66673808E+01 enl0= -5.94631719E+00 enl1= -4.25924942E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.93632276E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.02136572E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4936322757E+02 Ha. Also 2DEtotal= -0.134324173395E+04 eV
( non-var. 2DEtotal : -4.9363227386E+01 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 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
ecut 7.00000000E+00 Hartree
etotal1 -1.2414206389E+02
etotal4 -4.9359961879E+01
etotal5 -4.9362038556E+01
etotal6 -4.9363227569E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 0
getden5 0
getden6 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 3
getwfk5 3
getwfk6 3
iscf1 17
iscf2 -2
iscf3 -2
iscf4 -3
iscf5 -3
iscf6 -3
ixc 11
jdtset 1 2 3 4 5 6
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt5 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt6 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptopt4 2
kptopt5 2
kptopt6 2
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.87754308E+01
P mkmem1 6
P mkmem2 6
P mkmem3 32
P mkmem4 32
P mkmem5 32
P mkmem6 32
P mkqmem1 6
P mkqmem2 6
P mkqmem3 32
P mkqmem4 32
P mkqmem5 32
P mkqmem6 32
P mk1mem1 6
P mk1mem2 6
P mk1mem3 32
P mk1mem4 32
P mk1mem5 32
P mk1mem6 32
natom 1
nband1 14
nband2 30
nband3 30
nband4 30
nband5 30
nband6 30
nbdbuf 2
ndtset 6
ngfft 12 12 12
ngfftdg 16 16 16
nkpt1 6
nkpt2 6
nkpt3 32
nkpt4 32
nkpt5 32
nkpt6 32
nline1 4
nline2 4
nline3 4
nline4 0
nline5 0
nline6 0
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 1
nqpt6 1
nspden 2
nsppol 2
nstep1 20
nstep2 20
nstep3 20
nstep4 1
nstep5 1
nstep6 1
nsym 48
ntypat 1
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1.000000 1.000000 1.000000 0.401185 0.000000 0.000000
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1.000000 1.000000 0.765021 0.000173 0.000000 0.000000
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1.000000 0.919743 0.919743 0.000000 0.000000 0.000000
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0.934622 0.815380 0.000002 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 0.401187 0.000000 0.000000
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occopt 7
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 1
optdriver6 1
pawecutdg 1.20000000E+01 Hartree
pawxcdev 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 1
prtpot6 1
prtwf1 1
prtwf2 1
prtwf3 1
prtwf4 3
prtwf5 3
prtwf6 3
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 1 1
rfdir4 1 0 0
rfdir5 0 1 0
rfdir6 0 0 1
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 2
rfelfd5 2
rfelfd6 2
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 229
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
strten1 1.7796294038E-02 1.7796294038E-02 1.7796294038E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-09
tolvrs5 1.00000000E-09
tolvrs6 1.00000000E-09
tolwfr1 1.00000000E-12
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tsmear 8.00000000E-03 Hartree
typat 1
useylm 1
wtk1 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375
wtk2 0.12500 0.18750 0.09375 0.37500 0.12500 0.09375
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk6 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
znucl 26.00000
================================================================================
- 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] Projector augmented-wave formulation of response to strain and electric-field perturbation
- within density functional perturbation theory
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
- are computed within the Projector Augmented-Wave (PAW) approach.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
-
- [2] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [3] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [4] 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
-
- [5] 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
-
- [6] 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
-
- [7] 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
-
- [8] 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= 6.9 wall= 7.0
================================================================================
Calculation completed.
.Delivered 9 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.9 wall= 7.0
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