mirror of https://github.com/abinit/abinit.git
1119 lines
60 KiB
Plaintext
1119 lines
60 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_t30/t30.abi
|
|
- output file -> t30.abo
|
|
- root for input files -> t30i
|
|
- root for output files -> t30o
|
|
|
|
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 = 17 lmnmax = 8
|
|
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 2
|
|
mpw = 150 nfft = 4096 nkpt = 2
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 30 nfftf = 27000
|
|
================================================================================
|
|
P This job should need less than 5.168 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.208 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 (RF).
|
|
intxc = 0 iscf = -3 lmnmax = 8 lnmax = 4
|
|
mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 32
|
|
- mkqmem = 32 mk1mem = 32 mpw = 150
|
|
nfft = 4096 nkpt = 32
|
|
================================================================================
|
|
P This job should need less than 2.607 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.033 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 (RF).
|
|
intxc = 0 iscf = -3 lmnmax = 8 lnmax = 4
|
|
mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2
|
|
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
|
|
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
|
|
xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 32
|
|
- mkqmem = 32 mk1mem = 32 mpw = 150
|
|
nfft = 4096 nkpt = 32
|
|
================================================================================
|
|
P This job should need less than 2.607 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
|
|
amu 2.80855000E+01
|
|
diemac 1.20000000E+01
|
|
ecut 5.00000000E+00 Hartree
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
iscf1 17
|
|
iscf2 -3
|
|
iscf3 -3
|
|
ixc 2
|
|
jdtset 1 2 3
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.05224258E+01
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
ngfftdg 30 30 30
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nstep 5
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
rfddk1 0
|
|
rfddk2 1
|
|
rfddk3 0
|
|
rfdir 1 0 0
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 2
|
|
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
|
|
tolvrs1 1.00000000E-20
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tolwfr3 1.00000000E-20
|
|
typat 1 1
|
|
useylm 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5653032254E+00 2.5653032254E+00 2.5653032254E+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.
|
|
|
|
================================================================================
|
|
== 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
|
|
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: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
|
|
Citation for XC functional:
|
|
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
|
|
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
|
|
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
|
|
Unit cell volume ucvol= 2.7010716E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19072
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05608
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
|
|
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
|
|
- 14.00000 4.00000 20071017 znucl, zion, pspdat
|
|
7 2 1 0 620 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.81165366
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 620 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 616 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.54064827E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 144.750 144.719
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.0504397856203 -8.050E+00 7.903E-03 3.789E+00
|
|
ETOT 2 -8.0324655320082 1.797E-02 1.919E-07 5.393E-01
|
|
ETOT 3 -8.0276549465632 4.811E-03 2.746E-06 6.115E-03
|
|
ETOT 4 -8.0276900502264 -3.510E-05 1.710E-08 1.468E-04
|
|
ETOT 5 -8.0276899239769 1.262E-07 1.983E-09 4.910E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.00209628E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.00209628E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.00209628E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
density residual= 4.910E-06 exceeds tolvrs= 1.000E-20
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1306065, 5.1306065, ]
|
|
- [ 5.1306065, 0.0000000, 5.1306065, ]
|
|
- [ 5.1306065, 5.1306065, 0.0000000, ]
|
|
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7010716E+02
|
|
convergence: {deltae: 1.262E-07, res2: 4.910E-06, residm: 1.983E-09, diffor: null, }
|
|
etotal : -8.02768992E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.75333562E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.00209628E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.00209628E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.00209628E-05, ]
|
|
pressure_GPa: -2.3543E+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
|
|
- [ 3.56877646E-27, 1.46949619E-27, -3.14892040E-27, ]
|
|
- [ -3.56877646E-27, -1.46949619E-27, 3.14892040E-27, ]
|
|
force_length_stats: {min: 4.98109267E-27, max: 4.98109267E-27, mean: 4.98109267E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.81165 1.32011219
|
|
2 1.81165 1.30125814
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.190981028236801
|
|
Compensation charge over fine fft grid = -0.190793199975598
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.43984 1.01199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
1.01199 2.31394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534
|
|
Atom # 2
|
|
0.43984 1.01199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
1.01199 2.31394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345
|
|
0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
0.09689 0.11560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.11560 0.21349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845
|
|
0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942
|
|
Atom # 2
|
|
0.09689 0.11560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.11560 0.21349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845
|
|
0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 83.908E-11; max= 19.827E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.9664E-26; max dE/dt= 2.5849E-26; 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 1.35750000000000 1.35750000000000 1.35750000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.8758352E-27 3.5687765E-27 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= 1.4788138E-25 1.8351385E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
|
|
= 5.430000000000 5.430000000000 5.430000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.17533 Average Vxc (hartree)= -0.35930
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.13604 -0.03149 0.07189 0.12161
|
|
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 : 3.01295967526079E+00
|
|
hartree : 5.50986337839170E-01
|
|
xc : -6.92325724724285E+00
|
|
Ewald energy : -8.39947182979608E+00
|
|
psp_core : 1.68105436135424E-01
|
|
local_psp : -2.45730171726266E+00
|
|
spherical_terms : 6.02178950971407E+00
|
|
total_energy : -8.02618983535215E+00
|
|
total_energy_eV : -2.18403732542997E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.39811534411744E-01
|
|
Ewald energy : -8.39947182979608E+00
|
|
psp_core : 1.68105436135424E-01
|
|
xc_dc : -4.13622070467102E+00
|
|
spherical_terms : 4.20008563994302E+00
|
|
total_energy_dc : -8.02768992397692E+00
|
|
total_energy_dc_eV : -2.18444552030390E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.00209628E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.00209628E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.00209628E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3543E+00 GPa]
|
|
- sigma(1 1)= 2.35429761E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.35429761E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.35429761E+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: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfddk: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
|
|
Citation for XC functional:
|
|
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
|
|
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
|
|
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
|
|
Unit cell volume ucvol= 2.7010716E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19072
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05608
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.653010371668 -1.065E+01 2.403E-02 0.000E+00
|
|
ETOT 2 -10.658998892892 -5.989E-03 3.803E-05 0.000E+00
|
|
ETOT 3 -10.659008728669 -9.836E-06 5.449E-08 0.000E+00
|
|
ETOT 4 -10.659008750644 -2.198E-08 1.296E-10 0.000E+00
|
|
ETOT 5 -10.659008750696 -5.209E-11 3.454E-13 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
maximum residual= 3.454E-13 exceeds tolwfr= 1.000E-20
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.589E-15; max= 34.540E-14
|
|
dfpt_looppert : ek2= 1.7997143397E+01
|
|
f-sum rule ratio= 1.3147697630E+00
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12504 -0.04338 0.21915 0.17881
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.10189740E+01 eigvalue= -1.03104822E+01 local= -4.42112803E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.36621000E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.41426700E+01 enl1= 2.36320963E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.06590088E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -9.56403124E-03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1065900875E+02 Ha. Also 2DEtotal= -0.290046378682E+03 eV
|
|
( non-var. 2DEtotal : -1.0659009195E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
|
|
Citation for XC functional:
|
|
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
|
|
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
|
|
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
|
|
Unit cell volume ucvol= 2.7010716E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19072
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05608
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.653010371668 -1.065E+01 2.403E-02 0.000E+00
|
|
ETOT 2 -10.658998892892 -5.989E-03 3.803E-05 0.000E+00
|
|
ETOT 3 -10.659008728669 -9.836E-06 5.449E-08 0.000E+00
|
|
ETOT 4 -10.659008750644 -2.198E-08 1.296E-10 0.000E+00
|
|
ETOT 5 -10.659008750696 -5.209E-11 3.454E-13 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 5 was not enough SCF cycles to converge;
|
|
maximum residual= 3.454E-13 exceeds tolwfr= 1.000E-20
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.589E-15; max= 34.540E-14
|
|
dfpt_looppert : ek2= 1.7997143397E+01
|
|
f-sum rule ratio= 1.3147697630E+00
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12504 -0.04338 0.21915 0.17881
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Nine components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.10189740E+01 eigvalue= -1.03104822E+01 local= -4.42112803E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.36621000E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.41426700E+01 enl1= 2.36320963E+00
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.06590088E+01
|
|
11 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -9.56403124E-03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1065900875E+02 Ha. Also 2DEtotal= -0.290046378682E+03 eV
|
|
( non-var. 2DEtotal : -1.0659009195E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
|
|
amu 2.80855000E+01
|
|
diemac 1.20000000E+01
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -8.0276899240E+00
|
|
etotal2 -1.0659008751E+01
|
|
etotal3 -1.0659008751E+01
|
|
fcart1 3.5687764581E-27 1.4694961886E-27 -3.1489204042E-27
|
|
-3.5687764581E-27 -1.4694961886E-27 3.1489204042E-27
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
iscf1 17
|
|
iscf2 -3
|
|
iscf3 -3
|
|
ixc 2
|
|
jdtset 1 2 3
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.05224258E+01
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
ngfftdg 30 30 30
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nstep 5
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
prtden 0
|
|
prteig 0
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
rfddk1 0
|
|
rfddk2 1
|
|
rfddk3 0
|
|
rfdir 1 0 0
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 2
|
|
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 8.0020962777E-05 8.0020962777E-05 8.0020962777E-05
|
|
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
|
|
tolvrs1 1.00000000E-20
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tolwfr3 1.00000000E-20
|
|
typat 1 1
|
|
useylm 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5653032254E+00 2.5653032254E+00 2.5653032254E+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] Projector augmented-wave formulation of response to strain and electric-field perturbation
|
|
- within density functional perturbation theory
|
|
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
|
|
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
|
|
- are computed within the Projector Augmented-Wave (PAW) approach.
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
|
|
-
|
|
- [2] Projector augmented-wave approach to density-functional perturbation theory.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
|
|
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
|
|
- at the density-functional perturbation theory level.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
|
|
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
|
|
- Strong suggestion to cite these papers.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
|
|
- and https://docs.abinit.org/theory/bibliography/#audouze2008
|
|
-
|
|
- [3] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [4] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [5] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [6] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [7] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [8] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 8 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.1 wall= 1.2
|