mirror of https://github.com/abinit/abinit.git
1489 lines
75 KiB
Plaintext
1489 lines
75 KiB
Plaintext
|
|
.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 19h10 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t70/t70.abi
|
|
- output file -> t70.abo
|
|
- root for input files -> t70i
|
|
- root for output files -> t70o
|
|
|
|
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 45 mffmem = 1 mkmem = 2
|
|
mpw = 188 nfft = 4096 nkpt = 2
|
|
================================================================================
|
|
P This job should need less than 2.162 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.260 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 35 mffmem = 1 mkmem = 2
|
|
mpw = 274 nfft = 5832 nkpt = 2
|
|
================================================================================
|
|
P This job should need less than 2.722 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 3.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 30 mffmem = 1 mkmem = 2
|
|
mpw = 274 nfft = 5832 nkpt = 2
|
|
================================================================================
|
|
P This job should need less than 2.670 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.253 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 4.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 30 mffmem = 1 mkmem = 2
|
|
mpw = 274 nfft = 5832 nkpt = 2
|
|
================================================================================
|
|
P This job should need less than 2.670 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.253 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 5.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 30 mffmem = 1 mkmem = 2
|
|
mpw = 274 nfft = 5832 nkpt = 2
|
|
================================================================================
|
|
P This job should need less than 2.670 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.253 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw3 2 6
|
|
bdgw4 2 6
|
|
bdgw5 2 6
|
|
ecut1 6.00000000E+00 Hartree
|
|
ecut2 7.60000000E+00 Hartree
|
|
ecut3 7.60000000E+00 Hartree
|
|
ecut4 7.60000000E+00 Hartree
|
|
ecut5 7.60000000E+00 Hartree
|
|
ecuteps 2.10000000E+00 Hartree
|
|
ecutsigx 3.60000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 7.60000000E+00 Hartree
|
|
ecutwfn3 7.60000000E+00 Hartree
|
|
ecutwfn4 7.60000000E+00 Hartree
|
|
ecutwfn5 7.60000000E+00 Hartree
|
|
- fftalg 512
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 -1
|
|
getscr4 0
|
|
getscr5 0
|
|
getsuscep1 0
|
|
getsuscep2 0
|
|
getsuscep3 0
|
|
getsuscep4 -2
|
|
getsuscep5 -3
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -2
|
|
getwfk4 -3
|
|
getwfk5 -4
|
|
gwmem1 11
|
|
gwmem2 11
|
|
gwmem3 11
|
|
gwmem4 11
|
|
gwmem5 0
|
|
gw_icutcoul1 6
|
|
gw_icutcoul2 6
|
|
gw_icutcoul3 3
|
|
gw_icutcoul4 3
|
|
gw_icutcoul5 3
|
|
jdtset 1 2 3 4 5
|
|
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptgw3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptgw4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptgw5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.05000000E+01
|
|
P mkmem 2
|
|
natom 2
|
|
nband1 45
|
|
nband2 35
|
|
nband3 30
|
|
nband4 30
|
|
nband5 30
|
|
nbdbuf1 5
|
|
nbdbuf2 0
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
nbdbuf5 0
|
|
ndtset 5
|
|
ngfft1 16 16 16
|
|
ngfft2 18 18 18
|
|
ngfft3 18 18 18
|
|
ngfft4 18 18 18
|
|
ngfft5 18 18 18
|
|
nkpt 2
|
|
nkptgw1 0
|
|
nkptgw2 0
|
|
nkptgw3 1
|
|
nkptgw4 1
|
|
nkptgw5 1
|
|
npweps1 0
|
|
npweps2 51
|
|
npweps3 51
|
|
npweps4 51
|
|
npweps5 51
|
|
npwsigx1 0
|
|
npwsigx2 89
|
|
npwsigx3 89
|
|
npwsigx4 89
|
|
npwsigx5 89
|
|
npwwfn1 0
|
|
npwwfn2 283
|
|
npwwfn3 283
|
|
npwwfn4 283
|
|
npwwfn5 283
|
|
nstep1 10
|
|
nstep2 30
|
|
nstep3 30
|
|
nstep4 30
|
|
nstep5 30
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 4
|
|
optdriver4 4
|
|
optdriver5 4
|
|
ppmfrq1 0.00000000E+00 Hartree
|
|
ppmfrq2 6.06363869E-01 Hartree
|
|
ppmfrq3 6.06363869E-01 Hartree
|
|
ppmfrq4 6.06363869E-01 Hartree
|
|
ppmfrq5 6.06363869E-01 Hartree
|
|
prtsuscep1 0
|
|
prtsuscep2 1
|
|
prtsuscep3 0
|
|
prtsuscep4 0
|
|
prtsuscep5 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr1 1.00000000E-15
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.75000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3560165970E+00 1.3560165970E+00 1.3560165970E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5625000000E+00 2.5625000000E+00 2.5625000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 45, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
|
|
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
|
|
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
|
|
Unit cell volume ucvol= 2.6922266E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00203
|
|
|
|
--- 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/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 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 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.29419171E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8543720847230 -8.854E+00 1.504E-03 3.033E+00
|
|
ETOT 2 -8.8589870243644 -4.615E-03 1.097E-07 1.268E-01
|
|
ETOT 3 -8.8591140257215 -1.270E-04 1.595E-05 2.638E-03
|
|
ETOT 4 -8.8591156625944 -1.637E-06 6.144E-07 7.723E-06
|
|
ETOT 5 -8.8591156691345 -6.540E-09 1.811E-09 5.632E-09
|
|
ETOT 6 -8.8591156691370 -2.439E-12 5.390E-13 5.468E-11
|
|
ETOT 7 -8.8591156691370 -3.020E-14 1.301E-14 3.054E-13
|
|
ETOT 8 -8.8591156691370 0.000E+00 9.907E-16 8.512E-16
|
|
|
|
At SCF step 8 max residual= 9.91E-16 < tolwfr= 1.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.50965274E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.50965274E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.50965274E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1250000, 5.1250000, ]
|
|
- [ 5.1250000, 0.0000000, 5.1250000, ]
|
|
- [ 5.1250000, 5.1250000, 0.0000000, ]
|
|
lattice_lengths: [ 7.24784, 7.24784, 7.24784, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6922266E+02
|
|
convergence: {deltae: 0.000E+00, res2: 8.512E-16, residm: 9.907E-16, diffor: null, }
|
|
etotal : -8.85911567E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87386398E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.50965274E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.50965274E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 9.50965274E-05, ]
|
|
pressure_GPa: -2.7978E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.85645773
|
|
2 2.00000 1.85645773
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 98.894E-18; max= 99.071E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35601659701187 1.35601659701187 1.35601659701187
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.250000000000 10.250000000000 10.250000000000 bohr
|
|
= 5.424066388047 5.424066388047 5.424066388047 angstroms
|
|
prteigrs : about to open file t70o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18739 Average Vxc (hartree)= -0.35276
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 45, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12516 -0.02027 0.08318 0.13306 0.26870 0.37799 0.42406 0.43446
|
|
0.58744 0.60913 0.66995 0.67872 0.68638 0.83393 0.87777 0.90270
|
|
0.93236 0.93986 0.95233 1.05456 1.10610 1.14829 1.15958 1.23441
|
|
1.29151 1.30148 1.31001 1.34978 1.40832 1.48172 1.50621 1.56078
|
|
1.57678 1.61801 1.63925 1.71604 1.80332 1.82563 1.87083 1.87518
|
|
1.88797 1.91741 1.94820 2.00223 2.01730
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01475590792386E+00
|
|
hartree : 5.49241292043541E-01
|
|
xc : -3.53650869645563E+00
|
|
Ewald energy : -8.40866036158725E+00
|
|
psp_core : 8.52154029747779E-02
|
|
local_psp : -2.48150746004791E+00
|
|
non_local_psp : 1.91834824601161E+00
|
|
total_energy : -8.85911566913701E+00
|
|
total_energy_eV : -2.41068797133028E+02
|
|
band_energy : 2.30348100872430E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.50965274E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.50965274E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.50965274E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.7978E+00 GPa]
|
|
- sigma(1 1)= 2.79783596E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.79783596E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.79783596E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 274, }
|
|
cutoff_energies: {ecut: 7.6, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
|
|
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
|
|
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
|
|
Unit cell volume ucvol= 2.6922266E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
--- 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/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 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 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 2
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
|
|
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
|
|
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
|
|
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 31
|
|
- Number of bands treated by each node ~31
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029715
|
|
r_s = 2.0028
|
|
omega_plasma = 16.6282 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.650000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -18.807 0.000 -0.306 0.000 -0.306 -0.000 -0.306 0.000
|
|
-0.000 0.000 -4.942 -0.000 -0.392 -0.000 -0.392 -0.000 -0.392
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.733 0.000 -0.076 0.000 -0.076 -0.000 -0.076 0.000
|
|
-0.000 0.000 -1.048 0.000 -0.133 -0.000 -0.133 0.000 -0.133
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 22.7142
|
|
dielectric constant without local fields = 24.7000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 71.30 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.044 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.044 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.489 0.008 -0.008 -0.023 0.023 0.023 -0.023 -0.008 0.008
|
|
-0.000 0.008 0.008 -0.023 -0.023 0.023 0.023 -0.008 -0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
0.489 0.008 -0.008 -0.023 0.023 0.023 -0.023 -0.008 0.008
|
|
-0.000 -0.008 -0.008 0.023 0.023 -0.023 -0.023 0.008 0.008
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -14.698 -2.282 2.888 -1.985 -2.571 -1.985 -2.571 -1.985 -2.571
|
|
0.000 -2.282 -2.888 -1.985 2.571 -1.985 2.571 -1.985 2.571
|
|
|
|
2 -2.282 -14.768 -0.000 0.058 -0.000 0.058 -0.000 0.058 -0.000
|
|
2.282 0.000 -3.725 0.000 0.155 0.000 0.155 0.000 0.155
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.596 -0.902 0.539 -0.359 -0.728 -0.359 -0.728 -0.359 -0.728
|
|
0.000 -0.902 -0.539 -0.359 0.728 -0.359 0.728 -0.359 0.728
|
|
|
|
2 -0.902 -7.110 -0.000 -0.031 -0.000 -0.031 -0.000 -0.031 -0.000
|
|
0.902 0.000 -0.744 0.000 -0.071 0.000 -0.071 0.000 -0.071
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 80.23 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = (-0.250000, 0.000000, 0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.004 0.346 -2.555 -2.555 0.346 -2.367 -2.367 -2.367 -2.367
|
|
0.000 0.346 2.555 -2.555 -0.346 -2.367 2.367 -2.367 2.367
|
|
|
|
2 0.346 -18.985 -0.000 -0.293 0.000 0.509 -0.000 0.509 0.000
|
|
-0.346 0.000 -3.270 0.000 -1.657 -0.000 -0.139 -0.000 -0.139
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.631 0.250 -0.729 -0.729 0.250 -0.426 -0.426 -0.426 -0.426
|
|
0.000 0.250 0.729 -0.729 -0.250 -0.426 0.426 -0.426 0.426
|
|
|
|
2 0.250 -5.708 0.000 -0.061 0.000 -0.124 0.000 -0.124 0.000
|
|
-0.250 0.000 -0.809 0.000 -0.131 -0.000 -0.102 -0.000 -0.102
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 80.87 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = (-0.250000, 0.000000,-0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -11.064 -0.152 -2.318 -0.152 -2.318 -2.318 -0.152 -2.318 -0.152
|
|
0.000 -0.152 2.318 -0.152 2.318 -2.318 0.152 -2.318 0.152
|
|
|
|
2 -0.152 -19.464 0.000 1.811 -0.000 -0.518 -0.000 -0.518 0.000
|
|
0.152 0.000 -3.509 0.000 -0.387 0.000 -0.438 0.000 -0.438
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.454 0.085 -0.453 0.085 -0.453 -0.453 0.085 -0.453 0.085
|
|
0.000 0.085 0.453 0.085 0.453 -0.453 -0.085 -0.453 -0.085
|
|
|
|
2 0.085 -6.997 -0.000 -0.097 -0.000 -0.084 -0.000 -0.084 0.000
|
|
-0.085 0.000 -0.904 0.000 -0.108 0.000 -0.126 0.000 -0.126
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 83.73 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = (-0.250000, 0.500000, 0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -19.516 -1.400 -2.911 -3.035 -2.496 -2.496 -3.035 -2.911 -1.400
|
|
0.000 -1.400 2.911 -3.035 2.496 -2.496 3.035 -2.911 1.400
|
|
|
|
2 -1.400 -19.516 -0.000 -0.228 -0.000 1.355 -0.000 -0.391 0.000
|
|
1.400 0.000 -2.386 0.000 -0.000 0.000 0.045 -0.000 0.000
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.138 -0.055 -1.043 -0.923 -0.648 -0.648 -0.923 -1.043 -0.055
|
|
0.000 -0.055 1.043 -0.923 0.648 -0.648 0.923 -1.043 0.055
|
|
|
|
2 -0.055 -5.138 -0.000 -0.138 -0.000 -0.139 -0.000 -0.033 0.000
|
|
0.055 0.000 -0.502 0.000 -0.000 -0.000 -0.062 0.000 -0.000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 79.71 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = ( 0.000000, 0.500000, 0.500000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -17.746 -1.427 -2.841 -2.841 -1.427 -1.427 -2.841 -2.841 -1.427
|
|
0.000 -1.427 2.841 -2.841 1.427 -1.427 2.841 -2.841 1.427
|
|
|
|
2 -1.427 -19.391 -0.000 -0.214 -0.000 2.560 0.000 -0.214 -0.000
|
|
1.427 0.000 -2.086 -0.000 -0.000 0.000 -0.206 0.000 -0.000
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.455 -0.238 -0.924 -0.924 -0.238 -0.238 -0.924 -0.924 -0.238
|
|
0.000 -0.238 0.924 -0.924 0.238 -0.238 0.924 -0.924 0.238
|
|
|
|
2 -0.238 -6.656 -0.000 -0.076 0.000 -0.105 0.000 -0.076 0.000
|
|
0.238 0.000 -0.574 0.000 -0.000 -0.000 -0.072 -0.000 0.000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 79.54 [%]
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 274, }
|
|
cutoff_energies: {ecut: 7.6, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
|
|
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
|
|
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
|
|
Unit cell volume ucvol= 2.6922266E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 2
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
|
|
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
|
|
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
|
|
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029715
|
|
r_s = 2.0028
|
|
omega_plasma = 16.6282 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
|
|
Fundamental gap = 2.2127 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
|
|
Bottom of conduction at : -0.2500 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 89
|
|
number of plane-waves for SigmaC and W 51
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 30
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 2
|
|
number of q-points in IBZ 6
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 32
|
|
number of q-points in BZ 32
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 51
|
|
dimension of the eps^-1 matrix used 51
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 35
|
|
number of q-points in IBZ 6
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ -0.250, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.691
|
|
QP_gap : 4.240
|
|
Delta_QP_KS: 0.549
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 -0.551 -10.679 -14.619 3.987 0.725 -0.379 -10.645 0.034 -0.517
|
|
3 2.263 -10.202 -12.494 2.305 0.757 -0.321 -10.192 0.010 2.274
|
|
4 3.621 -10.660 -12.722 2.084 0.766 -0.306 -10.643 0.017 3.638
|
|
5 7.312 -9.286 -5.048 -3.522 0.791 -0.265 -8.720 0.566 7.878
|
|
6 10.286 -9.658 -4.734 -4.107 0.778 -0.285 -9.022 0.636 10.921
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 274, }
|
|
cutoff_energies: {ecut: 7.6, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getsus/=0, take file _SUS from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
|
|
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
|
|
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
|
|
Unit cell volume ucvol= 2.6922266E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 2
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
|
|
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
|
|
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
|
|
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029715
|
|
r_s = 2.0028
|
|
omega_plasma = 16.6282 [eV]
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 22.7142
|
|
dielectric constant without local fields = 24.7000
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
|
|
Fundamental gap = 2.2127 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
|
|
Bottom of conduction at : -0.2500 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 89
|
|
number of plane-waves for SigmaC and W 51
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 30
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 2
|
|
number of q-points in IBZ 6
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 32
|
|
number of q-points in BZ 32
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 51
|
|
dimension of the eps^-1 matrix used 51
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 35
|
|
number of q-points in IBZ 6
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 4, }
|
|
kpoint : [ -0.250, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.691
|
|
QP_gap : 4.240
|
|
Delta_QP_KS: 0.549
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 -0.551 -10.679 -14.619 3.987 0.725 -0.379 -10.645 0.034 -0.517
|
|
3 2.263 -10.202 -12.494 2.305 0.757 -0.321 -10.192 0.010 2.274
|
|
4 3.621 -10.660 -12.722 2.084 0.766 -0.306 -10.643 0.017 3.638
|
|
5 7.312 -9.286 -5.048 -3.522 0.791 -0.265 -8.720 0.566 7.878
|
|
6 10.286 -9.658 -4.734 -4.107 0.778 -0.285 -9.022 0.636 10.921
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 274, }
|
|
cutoff_energies: {ecut: 7.6, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getsus/=0, take file _SUS from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
|
|
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
|
|
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
|
|
Unit cell volume ucvol= 2.6922266E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 2
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
|
|
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
|
|
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
|
|
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029715
|
|
r_s = 2.0028
|
|
omega_plasma = 16.6282 [eV]
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 22.7142
|
|
dielectric constant without local fields = 24.7000
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.6800 [eV], located at k-point : -0.2500 0.0000 0.0000
|
|
Fundamental gap = 2.2127 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
|
|
Bottom of conduction at : -0.2500 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 89
|
|
number of plane-waves for SigmaC and W 51
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 30
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 2
|
|
number of q-points in IBZ 6
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 32
|
|
number of q-points in BZ 32
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 51
|
|
dimension of the eps^-1 matrix used 51
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 35
|
|
number of q-points in IBZ 6
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ -0.250, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.691
|
|
QP_gap : 4.240
|
|
Delta_QP_KS: 0.549
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 -0.551 -10.679 -14.619 3.987 0.725 -0.379 -10.645 0.034 -0.517
|
|
3 2.263 -10.202 -12.494 2.305 0.757 -0.321 -10.192 0.010 2.274
|
|
4 3.621 -10.660 -12.722 2.084 0.766 -0.306 -10.643 0.017 3.638
|
|
5 7.312 -9.286 -5.048 -3.522 0.791 -0.265 -8.720 0.566 7.878
|
|
6 10.286 -9.658 -4.734 -4.107 0.778 -0.285 -9.022 0.636 10.921
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw3 2 6
|
|
bdgw4 2 6
|
|
bdgw5 2 6
|
|
ecut1 6.00000000E+00 Hartree
|
|
ecut2 7.60000000E+00 Hartree
|
|
ecut3 7.60000000E+00 Hartree
|
|
ecut4 7.60000000E+00 Hartree
|
|
ecut5 7.60000000E+00 Hartree
|
|
ecuteps 2.10000000E+00 Hartree
|
|
ecutsigx 3.60000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 7.60000000E+00 Hartree
|
|
ecutwfn3 7.60000000E+00 Hartree
|
|
ecutwfn4 7.60000000E+00 Hartree
|
|
ecutwfn5 7.60000000E+00 Hartree
|
|
etotal1 -8.8591156691E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 0.0000000000E+00
|
|
etotal4 0.0000000000E+00
|
|
etotal5 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 -1
|
|
getscr4 0
|
|
getscr5 0
|
|
getsuscep1 0
|
|
getsuscep2 0
|
|
getsuscep3 0
|
|
getsuscep4 -2
|
|
getsuscep5 -3
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -2
|
|
getwfk4 -3
|
|
getwfk5 -4
|
|
gwmem1 11
|
|
gwmem2 11
|
|
gwmem3 11
|
|
gwmem4 11
|
|
gwmem5 0
|
|
gw_icutcoul1 6
|
|
gw_icutcoul2 6
|
|
gw_icutcoul3 3
|
|
gw_icutcoul4 3
|
|
gw_icutcoul5 3
|
|
jdtset 1 2 3 4 5
|
|
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptgw3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptgw4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptgw5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.05000000E+01
|
|
P mkmem 2
|
|
natom 2
|
|
nband1 45
|
|
nband2 35
|
|
nband3 30
|
|
nband4 30
|
|
nband5 30
|
|
nbdbuf1 5
|
|
nbdbuf2 0
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
nbdbuf5 0
|
|
ndtset 5
|
|
ngfft1 16 16 16
|
|
ngfft2 18 18 18
|
|
ngfft3 18 18 18
|
|
ngfft4 18 18 18
|
|
ngfft5 18 18 18
|
|
nkpt 2
|
|
nkptgw1 0
|
|
nkptgw2 0
|
|
nkptgw3 1
|
|
nkptgw4 1
|
|
nkptgw5 1
|
|
npweps1 0
|
|
npweps2 51
|
|
npweps3 51
|
|
npweps4 51
|
|
npweps5 51
|
|
npwsigx1 0
|
|
npwsigx2 89
|
|
npwsigx3 89
|
|
npwsigx4 89
|
|
npwsigx5 89
|
|
npwwfn1 0
|
|
npwwfn2 283
|
|
npwwfn3 283
|
|
npwwfn4 283
|
|
npwwfn5 283
|
|
nstep1 10
|
|
nstep2 30
|
|
nstep3 30
|
|
nstep4 30
|
|
nstep5 30
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 4
|
|
optdriver4 4
|
|
optdriver5 4
|
|
ppmfrq1 0.00000000E+00 Hartree
|
|
ppmfrq2 6.06363869E-01 Hartree
|
|
ppmfrq3 6.06363869E-01 Hartree
|
|
ppmfrq4 6.06363869E-01 Hartree
|
|
ppmfrq5 6.06363869E-01 Hartree
|
|
prtsuscep1 0
|
|
prtsuscep2 1
|
|
prtsuscep3 0
|
|
prtsuscep4 0
|
|
prtsuscep5 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
strten1 9.5096527433E-05 9.5096527433E-05 9.5096527433E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr1 1.00000000E-15
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.75000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3560165970E+00 1.3560165970E+00 1.3560165970E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5625000000E+00 2.5625000000E+00 2.5625000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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= 3.5 wall= 3.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 16 WARNINGs and 7 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 3.5 wall= 3.6
|