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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t14/t14.abi
- output file -> t14.abo
- root for input files -> t14i
- root for output files -> t14o
DATASET 1 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 11 mffmem = 1 mkmem = 2
mpw = 302 nfft = 6480 nkpt = 2
================================================================================
P This job should need less than 3.696 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 2 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 11 mffmem = 1 mkmem = 33
mpw = 306 nfft = 6480 nkpt = 33
================================================================================
P This job should need less than 3.940 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.697 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 3 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -3 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 11 mffmem = 1 mkmem = 50
mpw = 304 nfft = 6480 nkpt = 50
================================================================================
P This job should need less than 5.615 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.553 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.8316948461E+00 5.8316948461E+00 6.6575051662E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 -1
iscf1 7
iscf2 -2
iscf3 -3
istwfk2 2 0 0 0 0 0 0 3 0 0
0 0 0 0 0 0 0 0 0 0
5 0 0 0 0 0 0 4 0 0
0 0 2
istwfk3 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
4 0 0 0 5 0 0 0 0 0
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
7.14285714E-02 0.00000000E+00 0.00000000E+00
1.42857143E-01 0.00000000E+00 0.00000000E+00
2.14285714E-01 0.00000000E+00 0.00000000E+00
2.85714286E-01 0.00000000E+00 0.00000000E+00
3.57142857E-01 0.00000000E+00 0.00000000E+00
4.28571429E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.58333333E-01 8.33333333E-02 0.00000000E+00
4.16666667E-01 1.66666667E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 3.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 5.00000000E-01
3.75000000E-01 2.50000000E-01 5.00000000E-01
4.16666667E-01 1.66666667E-01 5.00000000E-01
4.58333333E-01 8.33333333E-02 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
4.28571429E-01 0.00000000E+00 5.00000000E-01
3.57142857E-01 0.00000000E+00 5.00000000E-01
2.85714286E-01 0.00000000E+00 5.00000000E-01
2.14285714E-01 0.00000000E+00 5.00000000E-01
1.42857143E-01 0.00000000E+00 5.00000000E-01
7.14285714E-02 0.00000000E+00 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 3.00000000E-01
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 1.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.75000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
3.75000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
1.25000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
3.75000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
2.50000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
3.75000000E-01 2.50000000E-01 3.75000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
3.75000000E-01 2.50000000E-01 5.00000000E-01
kptopt1 1
kptopt2 -6
kptopt3 1
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt3 8 0 0 0 8 0 0 0 8
kptrlen1 1.16633897E+01
kptrlen2 3.00000000E+01
kptrlen3 4.66535588E+01
P mkmem1 2
P mkmem2 33
P mkmem3 50
natom 3
nband1 11
nband2 11
nband3 11
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ndivsm1 0
ndivsm2 4
ndivsm3 0
ngfft 18 18 20
nkpt1 2
nkpt2 33
nkpt3 50
nstep 50
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 4
occopt2 1
occopt3 4
prtfsurf1 0
prtfsurf2 0
prtfsurf3 1
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk1 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 191
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
tolwfr3 1.00000000E-08
tsmear1 3.00000000E-02 Hartree
tsmear2 1.00000000E-02 Hartree
tsmear3 3.00000000E-02 Hartree
typat 1 2 2
wtk1 0.25000 0.75000
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000
wtk3 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172
0.02344 0.02344 0.01172 0.01172 0.00391 0.02344
0.02344 0.02344 0.01172 0.02344 0.04688 0.04688
0.02344 0.02344 0.00391 0.02344 0.02344 0.02344
0.01172 0.02344 0.04688 0.04688 0.02344 0.02344
0.00391 0.02344 0.02344 0.02344 0.01172 0.02344
0.04688 0.04688 0.02344 0.02344 0.00195 0.01172
0.01172 0.01172 0.00586 0.01172 0.02344 0.02344
0.01172 0.01172
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146536E-01 1.5430000000E+00 1.7615000000E+00
8.9085146536E-01 1.5430000000E+00 1.7615000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652946E+00 2.9158474230E+00 3.3287525831E+00
1.6834652946E+00 2.9158474230E+00 3.3287525831E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 2, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 3.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575052 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 10.000 => boxcut(ratio)= 2.11034
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/05b.soft_tm
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/05b.soft_tm
- Troullier-Martins-Fermi psp for element B dim jui 18 17:59:39 CEST 2004
- 5.00000 5.00000 40425 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 5.0
pspatm : epsatm= -0.27723898
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-2.51809972E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 296.250 296.078
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -28.653143613768 -2.865E+01 1.150E-02 6.316E+03
ETOT 2 -33.470991002841 -4.818E+00 3.205E-03 1.207E+02
ETOT 3 -33.551567882479 -8.058E-02 3.612E-03 1.133E+00
ETOT 4 -33.552250611425 -6.827E-04 3.678E-05 8.936E-01
ETOT 5 -33.552939957542 -6.893E-04 2.609E-05 7.798E-02
ETOT 6 -33.553015060760 -7.510E-05 1.321E-06 9.301E-05
ETOT 7 -33.553015133528 -7.277E-08 1.844E-09 2.816E-07
ETOT 8 -33.553015133760 -2.327E-10 1.174E-11 5.514E-10
ETOT 9 -33.553015133761 -5.826E-13 9.065E-13 6.285E-12
At SCF step 9 vres2 = 6.29E-12 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58803652E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.58803652E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64494408E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0503959, 2.9158474, 0.0000000, ]
- [ -5.0503959, 2.9158474, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6575052, ]
lattice_lengths: [ 5.83169, 5.83169, 6.65751, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9607929E+02
convergence: {deltae: -5.826E-13, res2: 6.285E-12, residm: 9.065E-13, diffor: null, }
etotal : -3.35530151E+01
entropy : 0.00000000E+00
fermie : 2.79417387E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.58803652E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.58803652E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64494408E-02, ]
pressure_GPa: -7.6701E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, B]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, B]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -2.08263781E-31, 3.60723449E-31, -0.00000000E+00, ]
- [ 2.08263781E-31, -3.60723449E-31, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 4.16527561E-31, mean: 2.77685041E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.42619597
2 2.00000 4.58274768
3 2.00000 4.58274768
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.232E-15; max= 90.647E-14
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
0.666666666667 0.333333333333 0.500000000000
rms dE/dt= 9.9166E-31; max dE/dt= 2.1036E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.89085146535959 1.54300000000000 1.76150000000000
3 0.89085146535959 1.54300000000000 1.76150000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
3 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.9635298E-31 3.6072345E-31 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
3 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0096875E-29 1.8549144E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.831694846085 5.831694846085 6.657505166156 bohr
= 3.086000000000 3.086000000000 3.523000000000 angstroms
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.27942 Average Vxc (hartree)= -0.40806
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 11, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-3.15532 -3.02510 0.00849 0.13478 0.27001 0.27001 0.49815 0.49815
0.52592 0.56347 0.79550
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.38718 1.38718 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 : 1.69494256118901E+01
hartree : 7.16574799395978E+00
xc : -6.02923501527706E+00
Ewald energy : -1.64813930349313E+01
psp_core : -1.28422523267110E-01
local_psp : -3.52161158390534E+01
non_local_psp : 1.88071975366178E-01
internal : -3.35519208313128E+01
'-kT*entropy' : -1.09430244812997E-03
total_energy : -3.35530151337609E+01
total_energy_eV : -9.13023974465158E+02
band_energy : -1.13561797336113E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58803652E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.58803652E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64494408E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6701E+02 GPa]
- sigma(1 1)= 7.61426503E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.61426503E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.78169282E+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: 3, nkpt: 33, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 306, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575052 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 10.000 => boxcut(ratio)= 2.11034
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t14o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.87E-09 7.80E-09 2.02E-09 9.91E-10 2.23E-09 3.53E-09 2.91E-09 6.14E-10
1.64E-09 2.07E-09 5.54E-05
-3.2174E+00 -3.0579E+00 -9.6119E-04 1.6127E-01 2.6297E-01 2.6297E-01
4.4712E-01 4.9213E-01 4.9213E-01 5.9431E-01 8.1848E-01
Non-SCF case, kpt 2 ( 0.07143 0.00000 0.00000), residuals and eigenvalues=
8.28E-10 1.03E-09 8.67E-10 2.40E-09 5.37E-09 2.26E-09 2.51E-09 1.48E-09
3.59E-09 4.53E-09 1.11E-06
-3.1978E+00 -3.0920E+00 2.1968E-03 1.6446E-01 2.5399E-01 2.5403E-01
4.3226E-01 5.0528E-01 5.2563E-01 5.8520E-01 7.7682E-01
Non-SCF case, kpt 3 ( 0.14286 0.00000 0.00000), residuals and eigenvalues=
1.58E-09 7.79E-09 1.74E-09 1.23E-09 2.09E-09 8.66E-10 2.89E-09 1.52E-09
5.42E-09 5.88E-09 3.50E-09
-3.2180E+00 -3.1531E+00 7.4051E-03 1.7333E-01 2.3271E-01 2.3610E-01
4.2089E-01 5.3905E-01 5.5711E-01 5.7519E-01 7.1460E-01
Non-SCF case, kpt 4 ( 0.21429 0.00000 0.00000), residuals and eigenvalues=
8.60E-10 2.10E-09 9.52E-10 4.90E-09 1.37E-09 5.84E-09 5.88E-09 3.56E-09
2.16E-09 5.64E-09 4.35E-09
-3.1957E+00 -3.1314E+00 1.8313E-02 1.8847E-01 2.1186E-01 2.1685E-01
4.2591E-01 5.1915E-01 5.8856E-01 6.2862E-01 6.5887E-01
Non-SCF case, kpt 5 ( 0.28571 0.00000 0.00000), residuals and eigenvalues=
7.35E-10 9.21E-09 8.65E-10 3.33E-09 1.93E-09 8.53E-09 2.53E-09 5.14E-09
1.49E-09 4.51E-07 5.02E-09
-3.2004E+00 -3.1338E+00 2.7276E-02 1.8668E-01 1.9886E-01 2.1006E-01
4.3765E-01 4.7524E-01 6.1202E-01 6.4411E-01 6.5668E-01
Non-SCF case, kpt 6 ( 0.35714 0.00000 0.00000), residuals and eigenvalues=
7.10E-10 7.57E-10 8.87E-10 1.62E-09 1.59E-09 8.51E-09 2.92E-09 2.66E-09
1.04E-09 1.29E-08 1.10E-04
-3.2021E+00 -3.1344E+00 4.0428E-02 1.6414E-01 1.8506E-01 2.3429E-01
4.3110E-01 4.5628E-01 5.7509E-01 6.5605E-01 7.0165E-01
Non-SCF case, kpt 7 ( 0.42857 0.00000 0.00000), residuals and eigenvalues=
1.14E-09 1.64E-09 6.01E-09 8.37E-09 3.10E-09 4.88E-09 1.53E-09 3.92E-09
4.40E-09 2.02E-08 7.59E-07
-3.2250E+00 -3.1865E+00 4.9963E-02 1.4681E-01 1.7517E-01 2.5863E-01
3.9275E-01 4.7342E-01 5.4724E-01 6.4476E-01 7.3933E-01
Non-SCF case, kpt 8 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
9.80E-10 1.48E-09 2.30E-09 7.94E-10 3.52E-09 2.07E-09 2.33E-09 9.10E-09
7.47E-09 7.67E-08 2.04E-02
-3.1856E+00 -3.1760E+00 5.4160E-02 1.4415E-01 1.7326E-01 2.7246E-01
3.7630E-01 4.8160E-01 5.3824E-01 6.3972E-01 7.5367E-01
Non-SCF case, kpt 9 ( 0.45833 0.08333 0.00000), residuals and eigenvalues=
2.09E-09 2.77E-09 4.60E-09 8.31E-09 2.86E-09 3.66E-09 4.66E-09 3.62E-09
2.69E-09 2.61E-08 2.06E-06
-3.2136E+00 -3.1845E+00 5.3555E-02 1.4266E-01 1.7177E-01 2.7458E-01
3.7356E-01 4.8573E-01 5.3226E-01 6.3171E-01 7.0194E-01
Non-SCF case, kpt 10 ( 0.41667 0.16667 0.00000), residuals and eigenvalues=
8.07E-10 1.45E-09 3.86E-09 6.27E-09 3.54E-09 7.13E-09 3.52E-09 4.51E-09
6.05E-09 2.95E-09 6.60E-08
-3.1805E+00 -3.1714E+00 5.3998E-02 1.4639E-01 1.6768E-01 2.8689E-01
3.6655E-01 4.9747E-01 5.2277E-01 6.1650E-01 6.5850E-01
Non-SCF case, kpt 11 ( 0.37500 0.25000 0.00000), residuals and eigenvalues=
1.08E-09 1.77E-09 1.02E-09 1.76E-09 3.18E-09 9.05E-09 7.80E-09 3.98E-09
8.15E-09 5.45E-09 5.02E-09
-3.1817E+00 -3.1692E+00 5.3970E-02 1.5088E-01 1.6230E-01 3.0420E-01
3.5186E-01 5.0974E-01 5.1512E-01 6.0295E-01 6.2986E-01
Non-SCF case, kpt 12 ( 0.33333 0.33333 0.00000), residuals and eigenvalues=
1.38E-09 7.12E-09 9.22E-09 3.34E-10 1.39E-09 2.04E-09 5.17E-09 3.28E-09
6.85E-09 3.76E-09 8.42E-09
-3.2075E+00 -3.2075E+00 5.3211E-02 1.5426E-01 1.5426E-01 3.2774E-01
3.2774E-01 5.1253E-01 5.1253E-01 5.9664E-01 6.2037E-01
Non-SCF case, kpt 13 ( 0.33333 0.33333 0.10000), residuals and eigenvalues=
5.98E-10 3.04E-09 1.22E-09 2.26E-09 3.28E-09 8.30E-10 5.32E-09 3.47E-09
9.33E-09 8.81E-09 4.35E-09
-3.1825E+00 -3.1825E+00 5.6362E-02 1.5684E-01 1.5684E-01 3.1465E-01
3.1465E-01 5.3275E-01 5.3275E-01 5.5628E-01 6.5136E-01
Non-SCF case, kpt 14 ( 0.33333 0.33333 0.20000), residuals and eigenvalues=
1.52E-09 9.50E-09 1.07E-09 3.40E-09 2.78E-09 3.22E-09 9.89E-09 2.96E-09
6.74E-09 2.58E-09 4.70E-09
-3.1927E+00 -3.1927E+00 6.0301E-02 1.6293E-01 1.6293E-01 2.8622E-01
2.8622E-01 5.0684E-01 5.7952E-01 5.7952E-01 6.7270E-01
Non-SCF case, kpt 15 ( 0.33333 0.33333 0.30000), residuals and eigenvalues=
4.16E-09 7.78E-09 5.88E-09 2.84E-09 2.53E-09 5.10E-09 5.88E-09 4.44E-09
4.42E-09 1.89E-08 3.65E-08
-3.1664E+00 -3.1664E+00 6.6586E-02 1.7463E-01 1.7463E-01 2.5793E-01
2.5793E-01 4.6653E-01 6.4206E-01 6.4206E-01 6.8447E-01
Non-SCF case, kpt 16 ( 0.33333 0.33333 0.40000), residuals and eigenvalues=
2.16E-09 4.81E-09 3.08E-09 3.60E-09 2.79E-09 2.07E-09 4.39E-09 1.97E-09
6.23E-09 2.24E-08 6.05E-07
-3.1655E+00 -3.1655E+00 7.2277E-02 1.8971E-01 1.8971E-01 2.3158E-01
2.3158E-01 4.3993E-01 6.9160E-01 7.0833E-01 7.0834E-01
Non-SCF case, kpt 17 ( 0.33333 0.33333 0.50000), residuals and eigenvalues=
1.33E-09 7.63E-09 1.72E-09 2.24E-09 5.97E-09 2.79E-09 5.20E-09 3.99E-09
8.38E-09 2.30E-06 1.42E-04
-3.1289E+00 -3.1289E+00 7.4608E-02 2.1015E-01 2.1015E-01 2.1037E-01
2.1037E-01 4.3064E-01 6.9418E-01 7.6451E-01 7.6469E-01
Non-SCF case, kpt 18 ( 0.37500 0.25000 0.50000), residuals and eigenvalues=
9.87E-09 7.21E-10 3.80E-09 2.09E-09 6.25E-09 1.18E-09 6.91E-09 5.98E-09
9.98E-09 8.82E-06 8.58E-06
-3.1536E+00 -3.1211E+00 7.7705E-02 1.8525E-01 2.0268E-01 2.1350E-01
2.3041E-01 4.4395E-01 6.9461E-01 7.5247E-01 7.6458E-01
Non-SCF case, kpt 19 ( 0.41667 0.16667 0.50000), residuals and eigenvalues=
1.47E-09 1.07E-09 7.26E-09 9.26E-09 9.32E-09 6.19E-09 5.86E-09 8.05E-09
3.65E-09 4.37E-07 2.84E-06
-3.1769E+00 -3.1462E+00 8.2070E-02 1.6755E-01 1.9206E-01 2.1727E-01
2.3802E-01 4.8304E-01 6.9501E-01 7.3974E-01 7.4265E-01
Non-SCF case, kpt 20 ( 0.45833 0.08333 0.50000), residuals and eigenvalues=
2.22E-09 1.80E-09 7.02E-09 3.60E-09 1.08E-09 7.31E-09 2.61E-09 9.41E-09
9.20E-09 4.56E-08 6.82E-07
-3.1749E+00 -3.1475E+00 8.7087E-02 1.5711E-01 1.8476E-01 2.2287E-01
2.3909E-01 5.4040E-01 6.8369E-01 6.9566E-01 7.3677E-01
Non-SCF case, kpt 21 ( 0.50000 0.00000 0.50000), residuals and eigenvalues=
7.50E-10 7.89E-10 4.86E-09 7.49E-09 2.24E-09 5.19E-09 1.29E-09 8.13E-09
6.10E-09 1.84E-08 9.24E-07
-3.2000E+00 -3.1562E+00 8.7666E-02 1.5324E-01 1.8153E-01 2.2075E-01
2.3873E-01 5.9498E-01 6.2676E-01 6.9476E-01 7.3357E-01
Non-SCF case, kpt 22 ( 0.42857 0.00000 0.50000), residuals and eigenvalues=
1.95E-09 1.55E-09 1.25E-09 6.08E-09 2.23E-09 5.36E-09 7.74E-09 6.91E-09
9.28E-09 1.45E-07 5.32E-06
-3.1810E+00 -3.1421E+00 9.1145E-02 1.3503E-01 1.8473E-01 2.2387E-01
2.6259E-01 5.9894E-01 6.2978E-01 6.8335E-01 7.2685E-01
Non-SCF case, kpt 23 ( 0.35714 0.00000 0.50000), residuals and eigenvalues=
1.58E-09 1.10E-09 5.13E-09 4.45E-09 2.26E-09 2.57E-09 6.55E-09 7.28E-09
7.77E-09 3.07E-08 1.16E-05
-3.1932E+00 -3.1800E+00 9.4117E-02 1.0274E-01 1.9322E-01 2.2146E-01
3.0936E-01 6.0854E-01 6.3880E-01 6.4683E-01 7.0939E-01
Non-SCF case, kpt 24 ( 0.28571 0.00000 0.50000), residuals and eigenvalues=
8.66E-09 9.76E-10 1.59E-09 6.05E-09 6.43E-09 3.99E-09 5.78E-09 8.68E-09
4.84E-09 4.34E-08 1.15E-07
-3.1664E+00 -3.1407E+00 7.3140E-02 9.9464E-02 2.0889E-01 2.2686E-01
3.6527E-01 6.1195E-01 6.2462E-01 6.5380E-01 6.5892E-01
Non-SCF case, kpt 25 ( 0.21429 0.00000 0.50000), residuals and eigenvalues=
6.76E-09 1.20E-09 4.66E-10 1.59E-09 1.73E-09 1.12E-09 1.33E-09 3.11E-09
1.41E-09 4.60E-09 4.80E-06
-3.1655E+00 -3.1404E+00 4.8679E-02 1.0302E-01 2.2695E-01 2.3567E-01
4.2172E-01 5.7652E-01 6.0139E-01 6.3443E-01 6.7451E-01
Non-SCF case, kpt 26 ( 0.14286 0.00000 0.50000), residuals and eigenvalues=
8.99E-09 1.18E-09 3.08E-10 9.37E-10 3.50E-09 1.11E-09 5.31E-09 5.70E-09
9.82E-09 2.75E-07 2.97E-06
-3.1624E+00 -3.1091E+00 3.0850E-02 1.0528E-01 2.4697E-01 2.5170E-01
4.7630E-01 5.4408E-01 5.5213E-01 6.3240E-01 7.0031E-01
Non-SCF case, kpt 27 ( 0.07143 0.00000 0.50000), residuals and eigenvalues=
7.48E-10 9.48E-09 9.87E-10 1.47E-09 9.33E-10 9.40E-09 3.81E-09 5.04E-09
1.55E-09 4.56E-09 1.21E-05
-3.2097E+00 -3.1064E+00 1.9436E-02 1.0241E-01 2.6505E-01 2.6610E-01
5.1241E-01 5.1585E-01 5.1812E-01 6.2555E-01 7.2851E-01
Non-SCF case, kpt 28 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
7.08E-09 1.79E-09 1.87E-09 1.44E-09 6.61E-10 6.89E-09 2.63E-09 5.26E-09
3.09E-09 2.69E-08 7.23E-09
-3.1761E+00 -3.0604E+00 1.5684E-02 1.0638E-01 2.7502E-01 2.7502E-01
5.0384E-01 5.0384E-01 5.3589E-01 6.2343E-01 7.4495E-01
Non-SCF case, kpt 29 ( 0.00000 0.00000 0.40000), residuals and eigenvalues=
1.12E-09 8.71E-10 1.37E-09 5.92E-09 6.76E-10 6.23E-09 1.13E-09 4.44E-09
3.24E-09 5.32E-09 7.62E-09
-3.1634E+00 -3.0257E+00 1.3881E-02 1.1302E-01 2.7421E-01 2.7421E-01
5.0299E-01 5.0299E-01 5.4553E-01 6.0141E-01 7.5341E-01
Non-SCF case, kpt 30 ( 0.00000 0.00000 0.30000), residuals and eigenvalues=
1.94E-09 1.18E-09 2.95E-09 6.88E-10 4.03E-09 9.05E-09 2.95E-09 5.91E-09
7.87E-09 2.26E-09 4.46E-09
-3.1162E+00 -3.0257E+00 1.1412E-02 1.2926E-01 2.7159E-01 2.7159E-01
5.0242E-01 5.0242E-01 5.5258E-01 5.5610E-01 7.7792E-01
Non-SCF case, kpt 31 ( 0.00000 0.00000 0.20000), residuals and eigenvalues=
1.37E-09 5.60E-10 3.18E-09 1.66E-09 8.63E-10 7.74E-09 1.74E-09 3.58E-09
4.41E-09 3.53E-09 9.89E-08
-3.1788E+00 -3.0936E+00 5.4404E-03 1.4199E-01 2.6569E-01 2.6569E-01
4.9580E-01 4.9580E-01 5.0045E-01 5.6589E-01 8.1589E-01
Non-SCF case, kpt 32 ( 0.00000 0.00000 0.10000), residuals and eigenvalues=
1.57E-09 1.87E-09 3.69E-09 2.06E-09 1.16E-09 4.80E-09 6.32E-10 5.15E-09
9.01E-09 8.17E-09 4.02E-05
-3.2285E+00 -3.0938E+00 -1.2270E-04 1.5335E-01 2.6315E-01 2.6315E-01
4.6143E-01 4.9285E-01 4.9285E-01 5.8114E-01 8.3370E-01
Non-SCF case, kpt 33 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.87E-09 7.80E-09 2.02E-09 9.91E-10 2.23E-09 3.53E-09 2.91E-09 6.14E-10
1.64E-09 2.07E-09 5.54E-05
-3.2174E+00 -3.0579E+00 -9.6119E-04 1.6127E-01 2.6297E-01 2.6297E-01
4.4712E-01 4.9213E-01 4.9213E-01 5.9431E-01 8.1848E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0503959, 2.9158474, 0.0000000, ]
- [ -5.0503959, 2.9158474, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6575052, ]
lattice_lengths: [ 5.83169, 5.83169, 6.65751, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9607929E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.975E-09, diffor: 0.000E+00, }
etotal : -3.35530151E+01
entropy : 0.00000000E+00
fermie : 2.79417387E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, B]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, B]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.42619597
2 2.00000 4.58274768
3 2.00000 4.58274768
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.081E-10; max= 99.751E-10
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
0.666666666667 0.333333333333 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.89085146535959 1.54300000000000 1.76150000000000
3 0.89085146535959 1.54300000000000 1.76150000000000
length scales= 5.831694846085 5.831694846085 6.657505166156 bohr
= 3.086000000000 3.086000000000 3.523000000000 angstroms
prteigrs : about to open file t14o_DS2_EIG
Eigenvalues (hartree) for nkpt= 33 k points:
kpt# 1, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.21740 -3.05792 -0.00096 0.16127 0.26297 0.26297 0.44712 0.49213
0.49213 0.59431 0.81848
kpt# 2, nband= 11, wtk= 1.00000, kpt= 0.0714 0.0000 0.0000 (reduced coord)
-3.19777 -3.09198 0.00220 0.16446 0.25399 0.25403 0.43226 0.50528
0.52563 0.58520 0.77682
kpt# 3, nband= 11, wtk= 1.00000, kpt= 0.1429 0.0000 0.0000 (reduced coord)
-3.21799 -3.15314 0.00741 0.17333 0.23271 0.23610 0.42089 0.53905
0.55711 0.57519 0.71460
kpt# 4, nband= 11, wtk= 1.00000, kpt= 0.2143 0.0000 0.0000 (reduced coord)
-3.19567 -3.13140 0.01831 0.18847 0.21186 0.21685 0.42591 0.51915
0.58856 0.62862 0.65887
kpt# 5, nband= 11, wtk= 1.00000, kpt= 0.2857 0.0000 0.0000 (reduced coord)
-3.20042 -3.13380 0.02728 0.18668 0.19886 0.21006 0.43765 0.47524
0.61202 0.64411 0.65668
kpt# 6, nband= 11, wtk= 1.00000, kpt= 0.3571 0.0000 0.0000 (reduced coord)
-3.20209 -3.13443 0.04043 0.16414 0.18506 0.23429 0.43110 0.45628
0.57509 0.65605 0.70165
kpt# 7, nband= 11, wtk= 1.00000, kpt= 0.4286 0.0000 0.0000 (reduced coord)
-3.22504 -3.18654 0.04996 0.14681 0.17517 0.25863 0.39275 0.47342
0.54724 0.64476 0.73933
kpt# 8, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-3.18559 -3.17603 0.05416 0.14415 0.17326 0.27246 0.37630 0.48160
0.53824 0.63972 0.75367
kpt# 9, nband= 11, wtk= 1.00000, kpt= 0.4583 0.0833 0.0000 (reduced coord)
-3.21357 -3.18453 0.05356 0.14266 0.17177 0.27458 0.37356 0.48573
0.53226 0.63171 0.70194
kpt# 10, nband= 11, wtk= 1.00000, kpt= 0.4167 0.1667 0.0000 (reduced coord)
-3.18050 -3.17142 0.05400 0.14639 0.16768 0.28689 0.36655 0.49747
0.52277 0.61650 0.65850
kpt# 11, nband= 11, wtk= 1.00000, kpt= 0.3750 0.2500 0.0000 (reduced coord)
-3.18168 -3.16924 0.05397 0.15088 0.16230 0.30420 0.35186 0.50974
0.51512 0.60295 0.62986
kpt# 12, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-3.20751 -3.20751 0.05321 0.15426 0.15426 0.32774 0.32774 0.51253
0.51253 0.59664 0.62037
kpt# 13, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.1000 (reduced coord)
-3.18251 -3.18251 0.05636 0.15684 0.15684 0.31465 0.31465 0.53275
0.53275 0.55628 0.65136
kpt# 14, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.2000 (reduced coord)
-3.19272 -3.19272 0.06030 0.16293 0.16293 0.28622 0.28622 0.50684
0.57952 0.57952 0.67270
kpt# 15, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.3000 (reduced coord)
-3.16642 -3.16642 0.06659 0.17463 0.17463 0.25793 0.25793 0.46653
0.64206 0.64206 0.68447
kpt# 16, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.4000 (reduced coord)
-3.16548 -3.16548 0.07228 0.18971 0.18971 0.23158 0.23158 0.43993
0.69160 0.70833 0.70834
kpt# 17, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.5000 (reduced coord)
-3.12888 -3.12888 0.07461 0.21015 0.21015 0.21037 0.21037 0.43064
0.69418 0.76451 0.76469
kpt# 18, nband= 11, wtk= 1.00000, kpt= 0.3750 0.2500 0.5000 (reduced coord)
-3.15357 -3.12109 0.07770 0.18525 0.20268 0.21350 0.23041 0.44395
0.69461 0.75247 0.76458
kpt# 19, nband= 11, wtk= 1.00000, kpt= 0.4167 0.1667 0.5000 (reduced coord)
-3.17689 -3.14618 0.08207 0.16755 0.19206 0.21727 0.23802 0.48304
0.69501 0.73974 0.74265
kpt# 20, nband= 11, wtk= 1.00000, kpt= 0.4583 0.0833 0.5000 (reduced coord)
-3.17492 -3.14746 0.08709 0.15711 0.18476 0.22287 0.23909 0.54040
0.68369 0.69566 0.73677
kpt# 21, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-3.20004 -3.15623 0.08767 0.15324 0.18153 0.22075 0.23873 0.59498
0.62676 0.69476 0.73357
kpt# 22, nband= 11, wtk= 1.00000, kpt= 0.4286 0.0000 0.5000 (reduced coord)
-3.18096 -3.14207 0.09114 0.13503 0.18473 0.22387 0.26259 0.59894
0.62978 0.68335 0.72685
kpt# 23, nband= 11, wtk= 1.00000, kpt= 0.3571 0.0000 0.5000 (reduced coord)
-3.19317 -3.17996 0.09412 0.10274 0.19322 0.22146 0.30936 0.60854
0.63880 0.64683 0.70939
kpt# 24, nband= 11, wtk= 1.00000, kpt= 0.2857 0.0000 0.5000 (reduced coord)
-3.16639 -3.14074 0.07314 0.09946 0.20889 0.22686 0.36527 0.61195
0.62462 0.65380 0.65892
kpt# 25, nband= 11, wtk= 1.00000, kpt= 0.2143 0.0000 0.5000 (reduced coord)
-3.16546 -3.14040 0.04868 0.10302 0.22695 0.23567 0.42172 0.57652
0.60139 0.63443 0.67451
kpt# 26, nband= 11, wtk= 1.00000, kpt= 0.1429 0.0000 0.5000 (reduced coord)
-3.16236 -3.10907 0.03085 0.10528 0.24697 0.25170 0.47630 0.54408
0.55213 0.63240 0.70031
kpt# 27, nband= 11, wtk= 1.00000, kpt= 0.0714 0.0000 0.5000 (reduced coord)
-3.20966 -3.10636 0.01944 0.10241 0.26505 0.26610 0.51241 0.51585
0.51812 0.62555 0.72851
kpt# 28, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-3.17610 -3.06040 0.01568 0.10638 0.27502 0.27502 0.50384 0.50384
0.53589 0.62343 0.74495
kpt# 29, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.4000 (reduced coord)
-3.16343 -3.02567 0.01388 0.11302 0.27421 0.27421 0.50299 0.50299
0.54553 0.60141 0.75341
kpt# 30, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.3000 (reduced coord)
-3.11616 -3.02572 0.01141 0.12926 0.27159 0.27159 0.50242 0.50242
0.55258 0.55610 0.77792
kpt# 31, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.2000 (reduced coord)
-3.17877 -3.09358 0.00544 0.14199 0.26569 0.26569 0.49580 0.49580
0.50045 0.56589 0.81589
kpt# 32, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.1000 (reduced coord)
-3.22853 -3.09380 -0.00012 0.15335 0.26315 0.26315 0.46143 0.49285
0.49285 0.58114 0.83370
kpt# 33, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.21740 -3.05792 -0.00096 0.16127 0.26297 0.26297 0.44712 0.49213
0.49213 0.59431 0.81848
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 3, nkpt: 50, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 304, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 3.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -3, 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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575052 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20
ecut(hartree)= 10.000 => boxcut(ratio)= 2.11034
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t14o_DS2_WFK
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
prteigrs : about to open file t14o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.86E-09 7.80E-09 2.02E-09 9.90E-10 2.23E-09 3.53E-09 2.91E-09 4.83E-10
1.77E-09 2.07E-09 3.78E-06
-3.2174E+00 -3.0579E+00 -9.6119E-04 1.6127E-01 2.6297E-01 2.6297E-01
4.4712E-01 4.9213E-01 4.9213E-01 5.9431E-01 8.1842E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0503959, 2.9158474, 0.0000000, ]
- [ -5.0503959, 2.9158474, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.6575052, ]
lattice_lengths: [ 5.83169, 5.83169, 6.65751, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9607929E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.976E-09, diffor: 0.000E+00, }
etotal : -3.35530151E+01
entropy : 0.00000000E+00
fermie : 2.66851670E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 3.3333E-01, 6.6667E-01, 5.0000E-01, B]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, B]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.43207281
2 2.00000 4.59398793
3 2.00000 4.59398793
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.023E-10; max= 99.758E-10
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.500000000000
0.666666666667 0.333333333333 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.89085146535959 1.54300000000000 1.76150000000000
3 0.89085146535959 1.54300000000000 1.76150000000000
length scales= 5.831694846085 5.831694846085 6.657505166156 bohr
= 3.086000000000 3.086000000000 3.523000000000 angstroms
prteigrs : about to open file t14o_DS3_EIG
Eigenvalues (hartree) for nkpt= 50 k points:
kpt# 1, nband= 11, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.21740 -3.05792 -0.00096 0.16127 0.26297 0.26297 0.44712 0.49213
0.49213 0.59431 0.81842
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00002 1.06575 1.06575 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: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.69144664209496E+01
hartree : 7.16574799395977E+00
xc : -6.02923501527706E+00
Ewald energy : -1.64813930349313E+01
psp_core : -1.28422523267110E-01
local_psp : -3.52161158390534E+01
non_local_psp : 1.97938265416035E-01
internal : -3.35770137322034E+01
'-kT*entropy' : 3.78341181489021E-03
total_energy : -3.35732303203885E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.14004956537682E+01
Ewald energy : -1.64813930349313E+01
psp_core : -1.28422523267110E-01
xc_dc : -5.58592562713353E+00
internal : -3.35962368391001E+01
'-kT*entropy' : 3.78341181489021E-03
total_energy_dc : -3.35924534272852E+01
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.8316948461E+00 5.8316948461E+00 6.6575051662E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 1.00000000E+01 Hartree
etotal1 -3.3553015134E+01
etotal3 -3.3553015134E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-2.0826378060E-31 3.6072344938E-31 -0.0000000000E+00
2.0826378060E-31 -3.6072344938E-31 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 -1
iscf1 7
iscf2 -2
iscf3 -3
istwfk2 2 0 0 0 0 0 0 3 0 0
0 0 0 0 0 0 0 0 0 0
5 0 0 0 0 0 0 4 0 0
0 0 2
istwfk3 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
4 0 0 0 5 0 0 0 0 0
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
7.14285714E-02 0.00000000E+00 0.00000000E+00
1.42857143E-01 0.00000000E+00 0.00000000E+00
2.14285714E-01 0.00000000E+00 0.00000000E+00
2.85714286E-01 0.00000000E+00 0.00000000E+00
3.57142857E-01 0.00000000E+00 0.00000000E+00
4.28571429E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.58333333E-01 8.33333333E-02 0.00000000E+00
4.16666667E-01 1.66666667E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 3.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 5.00000000E-01
3.75000000E-01 2.50000000E-01 5.00000000E-01
4.16666667E-01 1.66666667E-01 5.00000000E-01
4.58333333E-01 8.33333333E-02 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
4.28571429E-01 0.00000000E+00 5.00000000E-01
3.57142857E-01 0.00000000E+00 5.00000000E-01
2.85714286E-01 0.00000000E+00 5.00000000E-01
2.14285714E-01 0.00000000E+00 5.00000000E-01
1.42857143E-01 0.00000000E+00 5.00000000E-01
7.14285714E-02 0.00000000E+00 5.00000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 3.00000000E-01
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 1.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.75000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
3.75000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
1.25000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
3.75000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
2.50000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
3.75000000E-01 2.50000000E-01 3.75000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
3.75000000E-01 2.50000000E-01 5.00000000E-01
kptopt1 1
kptopt2 -6
kptopt3 1
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt3 8 0 0 0 8 0 0 0 8
kptrlen1 1.16633897E+01
kptrlen2 3.00000000E+01
kptrlen3 4.66535588E+01
P mkmem1 2
P mkmem2 33
P mkmem3 50
natom 3
nband1 11
nband2 11
nband3 11
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ndivsm1 0
ndivsm2 4
ndivsm3 0
ngfft 18 18 20
nkpt1 2
nkpt2 33
nkpt3 50
nstep 50
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 1.387176 1.387176
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000050 2.140839
0.267661 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000023 1.065746 1.065746
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000158 2.080171 2.027877
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.015033 2.015280 2.038332
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000015 2.001305 2.053235
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000268 0.547093
0.000004 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.004590 2.036342 2.104107
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000194 2.005637 2.131675
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.000238 0.749775
0.000001 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000006 2.000337 0.769367
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000002 2.000029 0.000047
0.000320 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000002 1.025627 1.025627
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000016 2.017385 2.009450
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000355 2.045348 2.061023
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000009 2.001553 2.133486
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000342 0.922409
0.001085 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000252 2.074615 2.114716
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000054 2.007640 2.102114
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000002 2.000452 1.356321
0.000164 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000003 2.000405 1.609172
0.000016 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000003 2.000041 0.086624
0.004092 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.669180 0.669180
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.862842 1.847173
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.054486 2.106597
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.002711 2.118675
0.000648 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.000568 1.974583
0.033368 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.116434 2.127267
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.015260 2.071161
0.000001 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000002 2.001032 2.120921
0.002525 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000002 2.001955 2.141748
0.004103 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000019 2.000342 1.450757
0.098938 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.490808 0.490808
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.699112 1.604285
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.076658 2.137266
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.004430 2.103018
0.002815 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000002 2.001013 2.131221
1.567435 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.139430 2.141829
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.023142 2.072841
0.000473 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.003406 2.110543
0.532462 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.011786 2.069927
0.026638 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000260 2.003604 2.136454
1.772111 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.431707 0.431707
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.686428 1.525330
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.088978 2.141007
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.004825 2.108494
0.009123 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000004 2.001175 2.107741
2.084744 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.141712 2.137792
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.031500 2.089356
0.002088 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000001 2.004776 2.098541
1.385138 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.025412 2.035889
0.363752 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.002160 2.023287 2.066346
2.141789 0.000000 0.000000 0.000000 0.000000
occopt1 4
occopt2 1
occopt3 4
prtfsurf1 0
prtfsurf2 0
prtfsurf3 1
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk1 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 191
strten1 2.5880365176E-02 2.5880365176E-02 2.6449440755E-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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
tolwfr3 1.00000000E-08
tsmear1 3.00000000E-02 Hartree
tsmear2 1.00000000E-02 Hartree
tsmear3 3.00000000E-02 Hartree
typat 1 2 2
wtk1 0.25000 0.75000
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000
wtk3 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172
0.02344 0.02344 0.01172 0.01172 0.00391 0.02344
0.02344 0.02344 0.01172 0.02344 0.04688 0.04688
0.02344 0.02344 0.00391 0.02344 0.02344 0.02344
0.01172 0.02344 0.04688 0.04688 0.02344 0.02344
0.00391 0.02344 0.02344 0.02344 0.01172 0.02344
0.04688 0.04688 0.02344 0.02344 0.00195 0.01172
0.01172 0.01172 0.00586 0.01172 0.02344 0.02344
0.01172 0.01172
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146536E-01 1.5430000000E+00 1.7615000000E+00
8.9085146536E-01 1.5430000000E+00 1.7615000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652946E+00 2.9158474230E+00 3.3287525831E+00
1.6834652946E+00 2.9158474230E+00 3.3287525831E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.5 wall= 3.0
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.5 wall= 3.0
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